RLSysDb

1DWB,1ETR,1ETS,1ETT,1FKF,1HVJ,1HVR,1MBI,1RBP,1TLP,

1TMN,1ULB,2CPP,2ER6,2GBP,2IFB,2MCP,2XIS,2YPI,3CPA,

3PTB,4CNA,4DFR,4HMG,4HVP,4TLN,4TMN,5HVP,5TMN,6CPA

In this dataset, we have 30 structures used to obtain the regression weights for the AutoDock 3 scoring function (Morris et al., 1998).

These structures might be employed as benchmark to test the predictive performance of new scoring functions. We generated PDBQT files using AutoDockTool4 (Morris et al., 2009).

Keywords

Automated docking; binding affinity; drug design; scoring function; AutoDock

References

Morris GM, Goodsell DS, Halliday RS, Huey R, Hart WE, Belew RK, Olson AJ. Automated Docking Using a Lamarckian Genetic Algorithm and an Empirical Binding Free Energy Funtion. J Comput Chem. 1998; 19(14):1639-1662.

Morris GM, Huey R, Lindstrom W, Sanner MF, Belew RK, Goodsell DS, Olson AJ. AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility. J Comput Chem. 2009; 30(16):2785-2791.

1JYX,1JZ7,1PX4,1UWT,1UWU,2CEQ,2CER,3DYO,3I3B,3I3D,

3MUZ,3MV0,3T08,3T09,3T0B,3T0D,3T2P,3T2Q,3VD4,3VD7,

3VD9,3VDB,3VDC,3WEZ

In this dataset, we have 24 crystallographic structures of beta galactosidase (EC 3.2.1.23) with inhibition constant (K_i) data.

These structures can be applied to develop targeted-scoring functions for beta galactosidase. We generated PDBQT files using AutoDockTool4 (Morris et al., 2009).

Keywords

beta galactosidase; binding affinity; drug design; scoring function; inhibition constant

Reference

Morris GM, Huey R, Lindstrom W, Sanner MF, Belew RK, Goodsell DS, Olson AJ. AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility. J Comput Chem. 2009; 30(16):2785-2791.

1DI8,1DM2,1E9H,1FVT,1FVV,1GII,1H00,1H07,1H0W,1H1Q,

1H1R,1JVP,1KE5,1KE6,1KE7,1KE8,1KE9,1OGU,1OI9,1OIQ,

1OIR,1OIT,1OIU,1OIY,1P2A,1PXI,1PXL,1PYE,1R78,1UNG,

1UNH,1URW,1V1K,1VYW,1VYZ,1W0X,1WCC,1Y8Y,1Y91,1YKR,

2A0C,2B52,2B53,2B54,2BHE,2BKZ,2BPM,2BTS,2C4G,2C5N,

2C5O,2C5Y,2C68,2C69,2C6I,2C6K,2C6L,2C6M,2DS1,2DUV,

2G9X,2I40,2IW6,2IW9,2R3F,2R3G,2R3H,2R3I,2R3J,2R3K,

2R3L,2R3M,2R3N,2R3O,2R3P,2R64,2UUE,2UZB,2UZD,2UZE,

2UZL,2UZN,2UZO,2VTA,2VTH,2VTI,2VTJ,2VTL,2VTM,2VTN,

2VTO,2VTP,2VTQ,2VTR,2VTS,2VTT,2VU3,2VV9,2W05,2W06,

2W17,2W1H,2WEV,2WIH,2WXV,3BHT,3BHU,3BHV,3BLR,3DDP,

3DDQ,3DOG,3EZR,3EZV,3FZ1,3IG7,3IGG,3LE6,3LFN,3LFS,

3LQ5,3NS9,3O0G,3PJ8,3PXZ,3PY0,3QQK,3QTR,3QTS,3QTU,

3QTW,3QTX,3QTZ,3QU0,3R8U,3R8V,3R8Z,3R9D,3R9H,3R9N,

3R9O,3RAH,3RAL,3RGF,3RJC,3RK5,3RK7,3RK9,3RKB,3RMF,

3RNI,3RPR,3RPV,3RPY,3RZB,3S00,3S0O,3S1H,3S2P,3TI1,

3TIY,3TIZ,3TN8,3ULI,3UNJ,3UNK,3WBL,4AU8,4AUA,4BGH,

4CFN,4CFW,4ERW,4EZ3,4GCJ,4LYN

In this dataset, we have 176 crystallographic structures of cyclin-dependent kinase (CDK) (EC 2.7.11.22) with half maximal inhibitory concentration (IC₅₀) data.

These structures can be applied to develop targeted-scoring functions for CDK. We generated PDBQT files using AutoDockTool4 (Morris et al., 2009).

Keywords

Cyclin-dependent kinase; CDK; cell cycle progression; binding affinity; drug design; scoring function; half maximal inhibitory concentration (IC50)

Reference

Morris GM, Huey R, Lindstrom W, Sanner MF, Belew RK, Goodsell DS, Olson AJ. AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility. J Comput Chem. 2009; 30(16):2785-2791.

1DI8,1DM2,1E9H,1FVT,1FVV,1GII,1H00,1H07,1H0W,1H1Q,

1H1R,1JVP,1KE5,1KE6,1KE7,1KE8,1KE9,1OGU,1OI9,1OIQ,

1OIR,1OIT,1OIU,1OIY,1P2A,1PXI,1PXL,1PYE,1R78,1URW,

1V1K,1VYW,1VYZ,1W0X,1WCC,1Y8Y,1Y91,1YKR,2A0C,2B52,

2B53,2B54,2BHE,2BKZ,2BPM,2BTS,2C4G,2C5N,2C5O,2C5Y,

2C68,2C69,2C6I,2C6K,2C6L,2C6M,2DS1,2DUV,2G9X,2I40,

2IW6,2IW9,2R3F,2R3G,2R3H,2R3I,2R3J,2R3K,2R3L,2R3M,

2R3N,2R3O,2R3P,2R64,2UUE,2UZB,2UZD,2UZE,2UZL,2UZN,

2UZO,2VTA,2VTH,2VTI,2VTJ,2VTL,2VTM,2VTN,2VTO,2VTP,

2VTQ,2VTR,2VTS,2VTT,2VU3,2VV9,2W05,2W06,2W17,2W1H,

2WEV,2WIH,2WXV,3BHT,3BHU,3BHV,3DDP,3DDQ,3DOG,3EZR,

3EZV,3FZ1,3IG7,3IGG,3LE6,3LFN,3LFS,3NS9,3PJ8,3PXZ,

3PY0,3QQK,3QTR,3QTS,3QTU,3QTW,3QTX,3QTZ,3QU0,3R8U,

3R8V,3R8Z,3R9D,3R9H,3R9N,3R9O,3RAH,3RAL,3RJC,3RK5,

3RK7,3RK9,3RKB,3RMF,3RNI,3RPR,3RPV,3RPY,3RZB,3S00,

3S0O,3S1H,3S2P,3TI1,3TIY,3TIZ,3ULI,3UNJ,3UNK,3WBL,

4BGH,4CFN,4CFW,4ERW,4EZ3,4GCJ,4LYN

In this dataset, we have 167 crystallographic structures of cyclin-dependent kinase 2 (CDK2) (EC 2.7.11.22) with half maximal inhibitory concentration (IC₅₀) data.

These structures can be applied to develop targeted-scoring functions for CDK2. We generated PDBQT files using AutoDockTool4 (Morris et al., 2009).

Keywords

Cyclin-dependent kinase2; CDK2; cell cycle progression; binding affinity; drug design; scoring function; half maximal inhibitory concentration (IC50)

Reference

Morris GM, Huey R, Lindstrom W, Sanner MF, Belew RK, Goodsell DS, Olson AJ. AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility. J Comput Chem. 2009; 30(16):2785-2791.

1UNG,1UNH,3BLR,3LQ5,3O0G,3RGF,3TN8,4AU8,4AUA

In this dataset, we have 9 crystallographic structures of cyclin-dependent kinase (CDK) (EC 2.7.11.22) with half maximal inhibitory concentration (IC₅₀) data.

This dataset doesn't bring CDK2 structures.

These structures can be applied to develop targeted-scoring functions for non-CDK2 structure. We generated PDBQT files using AutoDockTool4 (Morris et al., 2009).

Keywords

Cyclin-dependent kinase2; CDK2; cell cycle progression; binding affinity; drug design; scoring function; half maximal inhibitory concentration (IC50)

Reference

Morris GM, Huey R, Lindstrom W, Sanner MF, Belew RK, Goodsell DS, Olson AJ. AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility. J Comput Chem. 2009; 30(16):2785-2791.

1DI8,1DM2,1FVT,1GII,1H00,1H07,1H0W,1JVP,1KE5,1KE6,

1KE7,1KE8,1KE9,1OIQ,1OIR,1OIT,1P2A,1PXI,1PXL,1PYE,

1R78,1URW,1V1K,1VYZ,1W0X,1WCC,1Y8Y,1Y91,1YKR,2A0C,

2B52,2B53,2B54,2BHE,2BTS,2C5Y,2C68,2C69,2C6I,2C6K,

2C6L,2C6M,2DS1,2DUV,2R3F,2R3G,2R3H,2R3I,2R3J,2R3K,

2R3L,2R3M,2R3N,2R3O,2R3P,2R64,2UZN,2UZO,2VTA,2VTH,

2VTI,2VTJ,2VTL,2VTM,2VTN,2VTO,2VTP,2VTQ,2VTR,2VTS,

2VTT,2VU3,2VV9,2W05,2W06,2W17,2W1H,3EZR,3EZV,3FZ1,

3IG7,3IGG,3LE6,3LFN,3LFS,3NS9,3PJ8,3PXZ,3PY0,3QQK,

3QTR,3QTS,3QTU,3QTW,3QTX,3QTZ,3QU0,3R8U,3R8V,3R8Z,

3R9D,3R9H,3R9N,3R9O,3RAH,3RAL,3RJC,3RK5,3RK7,3RK9,

3RKB,3RMF,3RNI,3RPR,3RPV,3RPY,3RZB,3S00,3S0O,3S1H,

3S2P,3TI1,3TIY,3TIZ,3ULI,3UNJ,3UNK,3WBL,4BGH,4ERW,

4EZ3,4GCJ,4LYN

In this dataset, we have 133 crystallographic structures of cyclin-dependent kinase 2 (CDK2) (without cyclin partner) (EC 2.7.11.22) with half maximal inhibitory concentration (IC₅₀) data.

These structures can be applied to develop targeted-scoring functions for CDK2. We generated PDBQT files using AutoDockTool4 (Morris et al., 2009).

Keywords

Cyclin-dependent kinase2; CDK2; cell cycle progression; binding affinity; drug design; scoring function; half maximal inhibitory concentration (IC50)

Reference

Morris GM, Huey R, Lindstrom W, Sanner MF, Belew RK, Goodsell DS, Olson AJ. AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility. J Comput Chem. 2009; 30(16):2785-2791.

1E9H,1FVV,1H1Q,1H1R,1OGU,1OI9,1OIU,1OIY,1VYW,2BKZ,

2BPM,2C4G,2C5N,2C5O,2G9X,2I40,2IW6,2IW9,2UUE,2UZB,

2UZD,2UZE,2UZL,2WEV,2WIH,2WXV,3BHT,3BHU,3BHV,3DDP,

3DDQ,3DOG,4CFN,4CFW

In this dataset, we have 34 crystallographic structures of cyclin-dependent kinase 2 (CDK2) (with cyclin partner) (EC 2.7.11.22) with half maximal inhibitory concentration (IC₅₀) data.

These structures can be applied to develop targeted-scoring functions for CDK2 in complex with cyclin. We generated PDBQT files using AutoDockTool4 (Morris et al., 2009).

Keywords

Cyclin-dependent kinase2; CDK2; Cyclin; cell cycle progression; binding affinity; drug design; scoring function; half maximal inhibitory concentration (IC50)

Reference

Morris GM, Huey R, Lindstrom W, Sanner MF, Belew RK, Goodsell DS, Olson AJ. AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility. J Comput Chem. 2009; 30(16):2785-2791.

1E1V,1E1X,1H1S,1JSV,1OGU,1PXM,1PXN,1PXO,1PXP,1PYE,

1V1K,2CLX,2EXM,2FVD,2XMY,2XNB,3DDQ,3LFN,3LFS,3MY5,

4ACM,4BCK,4BCM,4BCN,4BCO,4BCP,4BCQ,4EOP,4NJ3,5D1J

In this dataset, we have 30 crystallographic structures of cyclin-dependent kinase 2 (CDK2) (EC 2.7.11.22) with inhibition constant (K_i) data.

These structures can be applied to develop targeted-scoring functions for CDK2. We generated PDBQT files using AutoDockTool4 (Morris et al., 2009).

Keywords

Cyclin-dependent kinase 2; CDK2; cell cycle progression; binding affinity; drug design; scoring function; inhibition constant (Ki)

Reference

Morris GM, Huey R, Lindstrom W, Sanner MF, Belew RK, Goodsell DS, Olson AJ. AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility. J Comput Chem. 2009; 30(16):2785-2791.

1E1V,1E1X,1H1S,1JSV,1OGU,1PXM,1PXN,1PXO,1PXP,1PYE,

1V1K,2CLX,2EXM,2FVD,2XMY,2XNB,3BLR,3DDQ,3LFN,3LFS,

3MY5,4ACM,4BCK,4BCM,4BCN,4BCO,4BCP,4BCQ,4EOP,4NJ3,

5D1J

In this dataset, we have 31 crystallographic structures of cyclin-dependent kinase (CDK) (EC 2.7.11.22) with inhibition constant (K_i) data.

These structures can be applied to develop targeted-scoring functions for CDK. We generated PDBQT files using AutoDockTool4 (Morris et al., 2009).

Keywords

Cyclin-dependent kinase; CDK; cell cycle progression; binding affinity; drug design; scoring function; inhibition constant (Ki)

Reference

Morris GM, Huey R, Lindstrom W, Sanner MF, Belew RK, Goodsell DS, Olson AJ. AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility. J Comput Chem. 2009; 30(16):2785-2791.

1GU1,1H0S,1V1J,2BT4,2C4V,2C4W,2CJF,2XB8,2XD9,2XDA,

2Y71,2Y76,2Y77,3N8K,3N8N,3N86,3N87,4B6Q,4B6R,4B6S,

4CIW,4CIY

In this dataset, we have 22 crystallographic structures of 3-dehydroquinate dehydratase (DHQD) (EC 4.2.1.10) with inhibition constant (K_i) data.

These structures can be applied to develop targeted-scoring functions for 3-dehydroquinate dehydratase. We generated PDBQT files using AutoDockTool4 (Morris et al., 2009).

Keywords

3-dehydroquinate dehydratase; DHQD; shikimate pathway; binding affinity; drug design; scoring function; inhibition constant (Ki)

Reference

Morris GM, Huey R, Lindstrom W, Sanner MF, Belew RK, Goodsell DS, Olson AJ. AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility. J Comput Chem. 2009; 30(16):2785-2791.

1NHG,1NHW,1NNU,1P45,1UH5,1V35,2B35,2B36,2B37,2NTJ,

2PR2,2X23,2Z6J,3AM3,3AM5,3LT0,3LT1,3LT2,3LT4,3NRC,

3ZU4,3ZU5,4CV3,4OHU,4OIM,4OXK,4OXY,4OYR

In this dataset, we have 28 crystallographic structures of enoyl-[acyl-carrier-protein] reductase (EC 1.3.1.9) with inhibition constant (K_i) data.

These structures can be applied to develop targeted-scoring functions for enoyl-[acyl-carrier-protein] reductase. We generated PDBQT files using AutoDockTool4 (Morris et al., 2009).

Keywords

Enoyl-[acyl-carrier-protein] reductase; InhA; ENR, binding affinity; drug design; scoring function; inhibition constant (Ki)

Reference

Morris GM, Huey R, Lindstrom W, Sanner MF, Belew RK, Goodsell DS, Olson AJ. AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility. J Comput Chem. 2009; 30(16):2785-2791.

1A52,1ERE,1ERR,1G50,1GWR,1PCG,1QKT,1QKU,1X7R,1ZKY,

2AYR,2B1V,2BJ4,2FAI,2JF9,2JFA,2OCF,2POG,2Q70,2QA8,

2QE4,2QXS,2R6W,2R6Y,2YJA,3ERD,3ERT,3L03,3UUD,4PP6,

4PXM,4Q50

In this dataset, we have 32 crystallographic structures of estrogen receptor alpha with half maximal inhibitory concentration (IC₅₀) data.

These structures can be applied to develop targeted-scoring functions for estrogen receptor alpha. We generated PDBQT files using AutoDockTool4 (Morris et al., 2009).

Keywords

Estrogen receptor alpha; binding affinity; drug design; scoring function; half maximal inhibitory concentration (IC50)

Reference

Morris GM, Huey R, Lindstrom W, Sanner MF, Belew RK, Goodsell DS, Olson AJ. AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility. J Comput Chem. 2009; 30(16):2785-2791.

1HXB,1K6C,1KZK,1MSM,1MSN,1SDT,1SDU,1SDV,1SGU,2AVO,

2AVS,2AVV,2BPX,2NMY,2NMZ,2NNK,2NNP,3CYX,3D1X,3D1Y,

3EKQ,3EL4,3K4V,3N3I,3NDT,3NDU,3OXC,3PWR,3S56,3TKG,

3TL9

In this dataset, we have 31 crystallographic structures of HIV1-protease with DeltaG (ΔG) data.

These structures can be applied to develop targeted-scoring functions for estrogen receptor alpha. We generated PDBQT files using AutoDockTool4 (Morris et al., 2009).

Keywords

HIV1-protease; HIV; Aids; binding affinity; drug design; scoring function; Gibbs free energy

Reference

Morris GM, Huey R, Lindstrom W, Sanner MF, Belew RK, Goodsell DS, Olson AJ. AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility. J Comput Chem. 2009; 30(16):2785-2791.

1A8G,1AJV,1AJX,1BWB,1D4H,1D4I,1D4J,1D4K,1D4L,1D4Y,

1EBW,1EBY,1EBZ,1EC0,1EC1,1EC2,1EC3,1G35,1HIH,1HPO,

1HVH,1HXW,1IIQ,1MTR,1ODW,1ODY,1PRO,1TCX,1VIK,1W5V,

1W5W,1W5X,1W5Y,1XL2,1XL5,1ZJ7,1ZSF,2AID,2AVM,2AVS,

2BPV,2BPY,2BQV,2CEJ,2CEM,2CEN,2HS1,2PYN,2RKG,2UPJ,

2UXZ,2UY0,2WKZ,3AID,3D1Y,3MXD,3MXE,3OXX,3QAA,3UPJ,

4CP7,4FE6,4HE9,4U8W,4UPJ,5UPJ,6UPJ,7UPJ

In this dataset, we have 68 crystallographic structures of HIV1-protease with inhibition constant (K_i) data.

These structures can be applied to develop targeted-scoring functions for estrogen receptor alpha. We generated PDBQT files using AutoDockTool4 (Morris et al., 2009).

Keywords

HIV1-protease; HIV; Aids; binding affinity; drug design; scoring function; inhibition constant (Ki)

Reference

Morris GM, Huey R, Lindstrom W, Sanner MF, Belew RK, Goodsell DS, Olson AJ. AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility. J Comput Chem. 2009; 30(16):2785-2791.

1A9T,1AJ6,1GFW,1HXD,1KZK,1SG0,1T64,1US0,1YHS,1ZND,

1ZNG,1ZNH,1ZNK,2AVS,2BIK,2BYA,2C3I,2DM5,2FZD,2G1O,

2G1R,2G1S,2I4Q,2IKH,2IKO,2IKU,2IL2,2NMZ,2O3P,2O9A,

2PDK,2PZN,2Q6B,2QX8,2UXI,2UXP,2UXU,3AKM,3CCT,3CCW,

3CCZ,3K8Q,3M4H,4LCE,4QA0,4QOG,4RXD,5A14

In this dataset, we have 48 high-resolution structures with DeltaG (ΔG) data.

These structures can be applied to develop novel scoring functions. We generated PDBQT files using AutoDockTool4 (Morris et al., 2009).

Keywords

Drug design; scoring function; protein-ligand interactions; Gibbs free energy

Reference

Morris GM, Huey R, Lindstrom W, Sanner MF, Belew RK, Goodsell DS, Olson AJ. AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility. J Comput Chem. 2009; 30(16):2785-2791.

1BXO,1BXQ,1C1R,1C1T,1C5P,1C5Q,1C5S,1C5U,1E6Q,1E6S,

1F8D,1F8E,1GHZ,1GI1,1GI4,1GI6,1GYX,1GYY,1HYO,1K3Y,

1KZK,1ME3,1ME4,1MPL,1MQI,1O2P,1O2R,1O2W,1O33,1O35,

1O3D,1O3J,1O3L,1O8B,1PZP,1R5Y,1RMZ,1SQN,1T7R,1TBF,

1TF9,1U3W,1X1Z,1XOZ,1Y59,1Y5A,1ZQ5,1ZUA,2AH4,2ARM,

2AVS,2AW1,2BVR,2BVS,2BZZ,2C01,2C6Z,2CF8,2CN0,2CTC,

2F7O,2F7P,2HB3,2HDS,2HDU,2HS1,2HW2,2HXM,2HZY,2JEW,

2JKH,2NMZ,2NNG,2NNO,2QCF,2QD7,2QNN,2QNP,2QO8,2VEZ,

2W9H,2WEJ,2X9G,2X9N,2X9V,2Y5F,2Y5G,2Y5H,2YIV,2YR6,

2Z7K,2ZFF,3A2O,3ACX,3AYI,3B3C,3B3S,3B7E,3B9G,3BLB,

3C31,3CV2,3D4Z,3DD0,3DDF,3DJK,3DK1,3DX1,3DX2,3DX3,

3DX4,3DXH,3EJP,3EJQ,3EJR,3EPW,3EX6,3F17,3F5L,3FED,

3FF3,3FS6,3FX5,3G2Y,3G32,3G34,3G35,3GBA,3GC5,3HS4,

3HVH,3HVI,3HVK,3I6O,3IOF,3IOG,3IOI,3IUT,3K5X,3KKU,

3KL6,3L14,3LJG,3M0I,3M1K,3M2Y,3M8T,3MHW,3MI2,3MOE,

3NU3,3NXO,3NXX,3NYD,3O9I,3OCZ,3OE4,3OKV,3OYQ,3OZS,

3OZT,3P17,3P3C,3P58,3P5A,3PB7,3PB8,3PB9,3PC0,3PO6,

3PRS,3QAA,3QX5,3QYK,3RM0,3RM2,3RMO,3SI4,3SLZ,3ST5,

3SU0,3SU6,3SV2,3SV6,3T42,3T74,3T8F,3TJM,3TLL,3U98,

3V7X,3VBD,3VF5,3VH9,3WJX,3ZCL,4AZ6,4BF1,4BPS,4BS0,

4BT3,4BT5,4CAE,4CQ0,4CYN,4DDS,4DDY,4DE0,4DE1,4DE2,

4DE3,4DFG,4DJP,4DJQ,4DO4,4DRI,4DXH,4DZ7,4E49,4E4A,

4EZ8,4FCF,4FH2,4G95,4GE6,4GQL,4GQR,4GR3,4GR8,4H6Q,

4HE9,4HJS,4HZM,4I71,4I8H,4IGT,4JFI,4JFJ,4JFM,4JQA,

4JXH,4KB9,4KWO,4KWP,4KZ4,4KZ5,4KZ7,4KZB,4LBT,4LBU,

4LEQ,4LM3,4LM4,4NG5,4NUA,4NUC,4NUD,4NUE,4OHA,4P5E,

4Q4S,4Q7W,4Q8T,4Q8Y,4QOG,4R3N,4RUX,4RUY,4TW6,4TW7,

4TX0,4U8W,4UA4,4YW9,4YZU,4ZIP,5BYI,8A3H

In this dataset, we have 278 high-resolution structures with inhibition constant (K_i) data.

These structures can be applied to develop novel scoring functions. We generated PDBQT files using AutoDockTool4 (Morris et al., 2009).

Keywords

Drug design; scoring function; protein-ligand interactions; inhibition constant (Ki)

Reference

Morris GM, Huey R, Lindstrom W, Sanner MF, Belew RK, Goodsell DS, Olson AJ. AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility. J Comput Chem. 2009; 30(16):2785-2791.

1U3W,1ZQ5,1ZUA,2W9H,2X9G,2X9N,2X9V,2YIV,2YR6,3AYI,

3FS6,3M0I,3NXO,3NXX,3T42,4DXH,4G95,4H6Q,4JQA,4NG5,

4QOG,4R3N

In this dataset, we have 22 high-resolution structures (Oxidoreductases)(EC 1. -. -.-) with inhibition constant (K_i) data.

These structures can be applied to develop novel scoring functions specific for oxydoreductases. We generated PDBQT files using AutoDockTool4 (Morris et al., 2009).

Keywords

Drug design; oxidoreductases; scoring function; protein-ligand interactions; inhibition constant (Ki)

Reference

Morris GM, Huey R, Lindstrom W, Sanner MF, Belew RK, Goodsell DS, Olson AJ. AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility. J Comput Chem. 2009; 30(16):2785-2791.

1K3Y,1R5Y,2HW2,2VEZ,2Z7K,3ACX,3CV2,3D4Z,3GC5,3HVH,

3HVI,3HVK,3IOI,3OE4,3OZS,3OZT,3PB7,3PB8,3PB9,3TJM,

3TLL,3ZCL,4CAE,4CYN,4EZ8,4KWO,4KWP,4LBU,4LEQ,4NUA,

4Q4S,4Q8T

In this dataset, we have 32 high-resolution structures (Transferases)(EC 2. -. -.-) with inhibition constant (K_i) data.

These structures can be applied to develop novel scoring functions specific for oxydoreductases. We generated PDBQT files using AutoDockTool4 (Morris et al., 2009).

Keywords

Drug design; transferases; scoring function; protein-ligand interactions; inhibition constant (Ki)

Reference

Morris GM, Huey R, Lindstrom W, Sanner MF, Belew RK, Goodsell DS, Olson AJ. AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility. J Comput Chem. 2009; 30(16):2785-2791.

1BXO,1BXQ,1C1R,1C1T,1C5P,1C5Q,1C5S,1C5U,1E6Q,1E6S,

1F8D,1F8E,1GHZ,1GI1,1GI4,1GI6,1HYO,1KZK,1ME3,1ME4,

1MPL,1O2P,1O2R,1O2W,1O33,1O35,1O3D,1O3J,1O3L,1PZP,

1RMZ,1TBF,1TF9,1XOZ,1Y59,1Y5A,2AH4,2ARM,2AVS,2BVR,

2BVS,2BZZ,2C01,2C6Z,2CF8,2CN0,2CTC,2F7O,2F7P,2HB3,

2HDS,2HDU,2HS1,2HXM,2HZY,2JEW,2JKH,2NMZ,2QD7,2QNN,

2QNP,2Y5F,2Y5G,2Y5H,2ZFF,3A2O,3B3C,3B3S,3B7E,3B9G,

3BLB,3DDF,3DJK,3DK1,3DX1,3DX2,3DX3,3DX4,3DXH,3EJP,

3EJQ,3EJR,3EPW,3F17,3F5L,3FED,3FF3,3FX5,3G2Y,3G32,

3G34,3G35,3I6O,3IOF,3IOG,3IUT,3K5X,3KKU,3KL6,3LJG,

3MHW,3NYD,3P17,3P3C,3PRS,3QX5,3RM0,3RM2,3RMO,3SI4,

3ST5,3SU0,3SU6,3SV2,3T74,3T8F,3U98,3VH9,4AZ6,4BPS,

4BS0,4DDS,4DDY,4DE0,4DE1,4DE2,4DE3,4DFG,4DJP,4DJQ,

4DO4,4FCF,4FH2,4GE6,4GQL,4GQR,4GR3,4GR8,4HE9,4HZM,

4I71,4I8H,4KB9,4KZ4,4KZ5,4KZ7,4KZB,4LBT,4LM3,4LM4,

4P5E,4U8W,4YZU,4ZIP,8A3H

In this dataset, we have 155 high-resolution structures (Hydrolases)(EC 3. -. -.-) with inhibition constant (K_i) data.

These structures can be applied to develop novel scoring functions specific for oxydoreductases. We generated PDBQT files using AutoDockTool4 (Morris et al., 2009).

Keywords

Drug design; hydrolases; scoring function; protein-ligand interactions; inhibition constant (Ki)

Reference

Morris GM, Huey R, Lindstrom W, Sanner MF, Belew RK, Goodsell DS, Olson AJ. AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility. J Comput Chem. 2009; 30(16):2785-2791.

1X1Z,2AW1,2NNG,2NNO,2QCF,2QO8,2WEJ,3DD0,3HS4,3L14,

3M1K,3M2Y,3MI2,3MOE,3NU3,3OKV,3OYQ,3P58,3P5A,3PC0,

3PO6,3QYK,3V7X,3VBD,3WJX,4BF1,4BT3,4BT5,4CQ0,4DZ7,

4E49,4E4A,4Q7W,4Q8Y,4RUX,4RUY,4YW9,5BYI

In this dataset, we have 38 high-resolution structures (Lyases)(EC 4. -. -.-) with inhibition constant (K_i) data.

These structures can be applied to develop novel scoring functions specific for oxydoreductases. We generated PDBQT files using AutoDockTool4 (Morris et al., 2009).

Keywords

Drug design; lyases; scoring function; protein-ligand interactions; inhibition constant (Ki)

Reference

Morris GM, Huey R, Lindstrom W, Sanner MF, Belew RK, Goodsell DS, Olson AJ. AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility. J Comput Chem. 2009; 30(16):2785-2791.

1GYX,1GYY,1O8B,4DRI,4JFI,4JFJ,4JFM,4TW6,4TW7,4TX0

In this dataset, we have 10 high-resolution structures (Isomerases)(EC 5. -. -.-) with inhibition constant (K_i) data.

These structures can be applied to develop novel scoring functions specific for oxydoreductases. We generated PDBQT files using AutoDockTool4 (Morris et al., 2009).

Keywords

Drug design; isomerases; scoring function; protein-ligand interactions; inhibition constant (Ki)

Reference

Morris GM, Huey R, Lindstrom W, Sanner MF, Belew RK, Goodsell DS, Olson AJ. AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility. J Comput Chem. 2009; 30(16):2785-2791.

1A07,1A1B,1A1C,1A1E,1F1W,1FMK,1KC2,1KSW,1NZL,1NZV,

1P13,1SHA,1SHB,1SHD,1SPS,1XWS,1YHS,1YI6,2BIK,2BIL,

2C3I,2H8H,2O3P,3DQW,4LMU,5A14

In this dataset, we have 26 structures of kinase with DeltaG (ΔG) data.

These structures can be applied to develop novel scoring functions. We generated PDBQT files using AutoDockTool4 (Morris et al., 2009).

Keywords

Drug design; kinase; scoring function; protein-ligand interactions; Gibbs free energy

Reference

Morris GM, Huey R, Lindstrom W, Sanner MF, Belew RK, Goodsell DS, Olson AJ. AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility. J Comput Chem. 2009; 30(16):2785-2791.

1A69,1B8N,1B8O,1C3X,1G2O,1K9S,1PF7,1PR1,1PR5,1PWY,

1RT9,1V41,1V48,1VFN,2A0W,2A0X,2A0Y,2I4T,2OC4,2OC9,

2ON6,2P4S,2Q7O,3BGS,3FUC,3K8O,3K8Q,3PHB,4EAR,4EB8,

5ETJ

In this dataset, we have 31 structures of purine nucleoside phosphorylase (EC: 2.4.2.1) with inhibition constant (K_i) data.

These structures can be applied to develop novel scoring functions. We generated PDBQT files using AutoDockTool4 (Morris et al., 2009).

Keywords

Purine nucleoside phosphorylase; PNP; drug design; scoring function; protein-ligand interactions; inhibition constant (Ki)

Reference

Morris GM, Huey R, Lindstrom W, Sanner MF, Belew RK, Goodsell DS, Olson AJ. AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility. J Comput Chem. 2009; 30(16):2785-2791.

4UMA,4UMC,4BQS,1V1J,2C4V,2XB8,2XB9,3N76,3N7A,3N86,

3N87,3N8K,3N8N,4B6O,4B6P,4B6S,4CIW,4CIY,4UMB,1GU1,

1H0R,2BT4,2C4W,4B6R

In this dataset, we have 24 structures of shikimate pathway enzymes with inhibition constant (K_i) data.

These structures can be applied to develop novel scoring functions. We generated PDBQT files using AutoDockTool4 (Morris et al., 2009).

Keywords

Shikimate pathway; drug design; scoring function; protein-ligand interactions; inhibition constant (Ki)

Reference

Morris GM, Huey R, Lindstrom W, Sanner MF, Belew RK, Goodsell DS, Olson AJ. AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility. J Comput Chem. 2009; 30(16):2785-2791.

1C5X,1C5Y,1EJN,1F5K,1F5L,1F92,1GI7,1GI8,1GI9,1GJ7,

1GJ8,1GJ9,1GJA,1GJC,1GJD,1O3P,1O5A,1O5C,1OWD,1OWH,

1OWK,1SC8,1SQA,1SQO,1SQT,1VJ9,1VJA,1W0Z,1W10,1W11,

1W12,1W13,1W14,2O8W,2R2W,2VNT,3KGP,3KHV,3KID,3MHW,

4FU7,4FU8,4FU9,4FUD,4FUE,4FUF,4FUG,4FUH,4FUJ,4H42

In this dataset, we have 50 structures of U-plasminogen activator with inhibition constant (K_i) data.

These structures can be applied to develop novel scoring functions. We generated PDBQT files using AutoDockTool4 (Morris et al., 2009).

Keywords

U-plasminogen activator; drug design; scoring function; protein-ligand interactions; inhibition constant (Ki)

Reference

Morris GM, Huey R, Lindstrom W, Sanner MF, Belew RK, Goodsell DS, Olson AJ. AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility. J Comput Chem. 2009; 30(16):2785-2791.