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6EQX
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BU of 6eqx by Molmil
X-ray structure of the proprotein convertase furin bound with the competitive inhibitor Arg-Arg-Arg-Val-Arg-Amba
Descriptor: Arg-Arg-Arg-Val-Arg-00S, CALCIUM ION, CHLORIDE ION, ...
Authors:Dahms, S.O, Than, M.E.
Deposit date:2017-10-16
Release date:2018-02-28
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.994 Å)
Cite:X-ray Structures of the Proprotein Convertase Furin Bound with Substrate Analogue Inhibitors Reveal Substrate Specificity Determinants beyond the S4 Pocket.
Biochemistry, 57, 2018
3UQO
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BU of 3uqo by Molmil
Bovine trypsin variant X(triplePhe227) in complex with small molecule inhibitor
Descriptor: 3-(3-carbamimidoylphenyl)-N-(2'-sulfamoylbiphenyl-4-yl)-1,2-oxazole-4-carboxamide, CALCIUM ION, Cationic trypsin
Authors:Tziridis, A, Neumann, P, Kolenko, P, Stubbs, M.T.
Deposit date:2011-11-21
Release date:2012-11-21
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues.
Biol.Chem., 395, 2014
3V12
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BU of 3v12 by Molmil
Bovine trypsin variant X(tripleGlu217Phe227) in complex with small molecule inhibitor
Descriptor: CALCIUM ION, Cationic trypsin, GLYCEROL, ...
Authors:Tziridis, A, Neumann, P, Kolenko, P, Stubbs, M.T.
Deposit date:2011-12-09
Release date:2012-12-12
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues.
Biol.Chem., 395, 2014
3UNQ
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BU of 3unq by Molmil
Bovine trypsin variant X(triplePhe227) in complex with small molecule inhibitor
Descriptor: 1,2-ETHANEDIOL, BENZAMIDINE, CALCIUM ION, ...
Authors:Tziridis, A, Neumann, P, Kolenko, P, Stubbs, M.T.
Deposit date:2011-11-16
Release date:2012-11-21
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues.
Biol.Chem., 395, 2014
3UUZ
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BU of 3uuz by Molmil
Bovine trypsin variant X(triplePhe227) in complex with small molecule inhibitor
Descriptor: CALCIUM ION, Cationic trypsin, GLYCEROL, ...
Authors:Tziridis, A, Neumann, P, Kolenko, P, Stubbs, M.T.
Deposit date:2011-11-29
Release date:2012-12-05
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues.
Biol.Chem., 395, 2014
7THS
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BU of 7ths by Molmil
Macrocyclic plasmin inhibitor
Descriptor: (2S)-butane-1,2-diol, (6S,9R,20R,23S)-N-{[4-(aminomethyl)phenyl]methyl}-20-[(benzenesulfonyl)amino]-3,13,21-trioxo-2,6,9,14,22-pentaazatetracyclo[23.2.2.2~6,9~.2~15,18~]tritriaconta-1(27),15,17,25,28,30-hexaene-23-carboxamide, Plasminogen, ...
Authors:Guojie, W.
Deposit date:2022-01-12
Release date:2023-01-18
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Synthesis and Structural Characterization of Macrocyclic Plasmin Inhibitors.
Chemmedchem, 18, 2023
7UAH
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BU of 7uah by Molmil
Macrocyclic plasmin inhibitor
Descriptor: (2~{R})-butane-1,2-diol, (6S,9R,19S,22R)-N-{[4-(aminomethyl)phenyl]methyl}-22-[(3-chlorobenzene-1-sulfonyl)amino]-3,12,21-trioxo-2,6,9,13,20-pentaazatetracyclo[22.2.2.2~6,9~.2~14,17~]dotriaconta-1(26),14,16,24,27,29-hexaene-19-carboxamide, Plasminogen, ...
Authors:Guojie, W.
Deposit date:2022-03-12
Release date:2023-03-15
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:Synthesis and Structural Characterization of Macrocyclic Plasmin Inhibitors.
Chemmedchem, 18, 2023
4OMD
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BU of 4omd by Molmil
X-ray structure of human furin in complex with the competitive inhibitor Phac-RVR-Amba
Descriptor: CALCIUM ION, FORMIC ACID, Furin, ...
Authors:Dahms, S.O, Than, M.E.
Deposit date:2014-01-27
Release date:2014-04-09
Last modified:2014-05-28
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:X-ray Structures of Human Furin in Complex with Competitive Inhibitors.
Acs Chem.Biol., 9, 2014
5L7Y
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BU of 5l7y by Molmil
17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal inhibitor.
Descriptor: (4-fluoranyl-3-oxidanyl-phenyl)-[6-(2-fluoranyl-3-oxidanyl-phenyl)pyridin-2-yl]methanone, 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ...
Authors:Bertoletti, N, Braun, F, Marchais-Oberwinkler, S, Heine, A, Klebe, G.
Deposit date:2016-06-04
Release date:2016-12-21
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.912 Å)
Cite:First Structure-Activity Relationship of 17 beta-Hydroxysteroid Dehydrogenase Type 14 Nonsteroidal Inhibitors and Crystal Structures in Complex with the Enzyme.
J. Med. Chem., 59, 2016
5L7W
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BU of 5l7w by Molmil
17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal inhibitor.
Descriptor: 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, SODIUM ION, ...
Authors:Bertoletti, N, Braun, F, Marchais-Oberwinkler, S, Heine, A, Klebe, G.
Deposit date:2016-06-04
Release date:2016-12-21
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:First Structure-Activity Relationship of 17 beta-Hydroxysteroid Dehydrogenase Type 14 Nonsteroidal Inhibitors and Crystal Structures in Complex with the Enzyme.
J. Med. Chem., 59, 2016
7VLG
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BU of 7vlg by Molmil
Crystal structure of Zika NS2B-NS3 protease with compound MI2201
Descriptor: 1-[(5~{R},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-4,7,14,17,20-pentakis(oxidanylidene)-5-propan-2-yl-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine, NS3 protease, SULFATE ION, ...
Authors:Quek, J.P.
Deposit date:2021-10-02
Release date:2022-08-10
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.771 Å)
Cite:Structure-Based Optimization and Characterization of Macrocyclic Zika Virus NS2B-NS3 Protease Inhibitors.
J.Med.Chem., 65, 2022
7VLH
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BU of 7vlh by Molmil
Crystal structure of Zika NS2B-NS3 protease with compound MI2219
Descriptor: 1-[(3~{S},6~{R},18~{R})-3,6-bis(4-azanylbutyl)-2,5,8,11,14,17-hexakis(oxidanylidene)-1,4,7,10,13,16-hexazacyclodocos-18-yl]guanidine, NS3 protease, SULFATE ION, ...
Authors:Quek, J.P.
Deposit date:2021-10-02
Release date:2022-08-10
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.621 Å)
Cite:Structure-Based Optimization and Characterization of Macrocyclic Zika Virus NS2B-NS3 Protease Inhibitors.
J.Med.Chem., 65, 2022
4OMC
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BU of 4omc by Molmil
X-ray structure of human furin in complex with the competitive inhibitor meta-guanidinomethyl-Phac-RVR-Amba
Descriptor: CALCIUM ION, FORMIC ACID, Furin, ...
Authors:Dahms, S.O, Than, M.E.
Deposit date:2014-01-27
Release date:2014-04-09
Last modified:2014-05-28
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:X-ray Structures of Human Furin in Complex with Competitive Inhibitors.
Acs Chem.Biol., 9, 2014
5L7T
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BU of 5l7t by Molmil
17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal inhibitor.
Descriptor: (4-fluoranyl-3-oxidanyl-phenyl)-[6-(3-methyl-4-oxidanyl-phenyl)pyridin-2-yl]methanone, 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ...
Authors:Bertoletti, N, Braun, F, Marchais-Oberwinkler, S, Heine, A, Klebe, G.
Deposit date:2016-06-03
Release date:2016-12-21
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.983 Å)
Cite:First Structure-Activity Relationship of 17 beta-Hydroxysteroid Dehydrogenase Type 14 Nonsteroidal Inhibitors and Crystal Structures in Complex with the Enzyme.
J. Med. Chem., 59, 2016
7VLI
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BU of 7vli by Molmil
Crystal structure of Zika NS2B-NS3 protease with compound MI2220
Descriptor: 1-[(3~{S},6~{S},19~{R})-3,6-bis(4-azanylbutyl)-2,5,8,12,15,18-hexakis(oxidanylidene)-1,4,7,11,14,17-hexazacyclotricos-19-yl]guanidine, NS3 protease, SULFATE ION, ...
Authors:Quek, J.P.
Deposit date:2021-10-02
Release date:2022-08-10
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.385 Å)
Cite:Structure-Based Optimization and Characterization of Macrocyclic Zika Virus NS2B-NS3 Protease Inhibitors.
J.Med.Chem., 65, 2022
7PBC
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BU of 7pbc by Molmil
Crystal structure of engineered TCR (796) complexed to HLA-A*02:01 presenting MAGE-A10 9-mer peptide
Descriptor: Beta-2-microglobulin, CHLORIDE ION, GLYCEROL, ...
Authors:Simister, P.C, Border, E.C, Vieira, J.F, Pumphrey, N.J.
Deposit date:2021-08-02
Release date:2022-08-03
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.04 Å)
Cite:Structural insights into engineering a T-cell receptor targeting MAGE-A10 with higher affinity and specificity for cancer immunotherapy.
J Immunother Cancer, 10, 2022
7PDX
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BU of 7pdx by Molmil
Crystal structure of parent MAGE-A10 TCR (728)
Descriptor: CHLORIDE ION, PHOSPHATE ION, T-cell receptor alpha chain (TRAV/TRAC), ...
Authors:Simister, P.C, Border, E.C, Vieira, J.F, Pumphrey, N.J.
Deposit date:2021-08-09
Release date:2022-08-03
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.27 Å)
Cite:Structural insights into engineering a T-cell receptor targeting MAGE-A10 with higher affinity and specificity for cancer immunotherapy.
J Immunother Cancer, 10, 2022
5EN4
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BU of 5en4 by Molmil
Complex of 17-beta-hydroxysteroid dehydrogenase type 14 with inhibitor.
Descriptor: 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, SODIUM ION, ...
Authors:Bertoletti, N, Braun, F, Marchais-Oberwinkler, S, Heine, A, Klebe, G.
Deposit date:2015-11-09
Release date:2016-11-23
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.52 Å)
Cite:First Structure-Activity Relationship of 17 beta-Hydroxysteroid Dehydrogenase Type 14 Nonsteroidal Inhibitors and Crystal Structures in Complex with the Enzyme.
J. Med. Chem., 59, 2016
3RLW
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BU of 3rlw by Molmil
Human Thrombin in complex with MI328
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ...
Authors:Biela, A, Heine, A, Klebe, G.
Deposit date:2011-04-20
Release date:2012-04-25
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect
J.Med.Chem., 55, 2012
3RMO
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BU of 3rmo by Molmil
Human Thrombin in complex with MI004
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ...
Authors:Biela, A, Heine, A, Klebe, G.
Deposit date:2011-04-21
Release date:2012-04-25
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect
J.Med.Chem., 55, 2012
3RM0
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BU of 3rm0 by Molmil
Human Thrombin in complex with MI354
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ...
Authors:Biela, A, Heine, A, Klebe, G.
Deposit date:2011-04-20
Release date:2012-04-25
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.34 Å)
Cite:Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect
J.Med.Chem., 55, 2012
3RMM
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BU of 3rmm by Molmil
Human Thrombin in complex with MI332
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ...
Authors:Biela, A, Heine, A, Klebe, G.
Deposit date:2011-04-21
Release date:2012-04-25
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect
J.Med.Chem., 55, 2012
3RM2
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BU of 3rm2 by Molmil
Human Thrombin in complex with MI003
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ...
Authors:Biela, A, Heine, A, Klebe, G.
Deposit date:2011-04-20
Release date:2012-04-25
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.23 Å)
Cite:Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect
J.Med.Chem., 55, 2012
3RML
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BU of 3rml by Molmil
Human Thrombin in complex with MI331
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ...
Authors:Biela, A, Heine, A, Klebe, G.
Deposit date:2011-04-21
Release date:2012-04-25
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect
J.Med.Chem., 55, 2012
3RLY
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BU of 3rly by Molmil
Human Thrombin in complex with MI329
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ...
Authors:Biela, A, Heine, A, Klebe, G.
Deposit date:2011-04-20
Release date:2012-04-25
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.51 Å)
Cite:Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect
J.Med.Chem., 55, 2012

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数据于2024-06-26公开中

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