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6ZUN
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BU of 6zun by Molmil
Crystal Structure of Thrombin in complex with compound20a
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, Prothrombin, ...
Authors:Schafer, M.
Deposit date:2020-07-23
Release date:2020-08-26
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.793 Å)
Cite:Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics.
J.Med.Chem., 63, 2020
6ZUX
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BU of 6zux by Molmil
Crystal Structure of Thrombin in complex with compound42a
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, Prothrombin, ...
Authors:Schafer, M.
Deposit date:2020-07-23
Release date:2020-08-26
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics.
J.Med.Chem., 63, 2020
6ZUG
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BU of 6zug by Molmil
Crystal Structure of Thrombin in complex with compound10
Descriptor: 2-[(3-chlorophenyl)methylamino]-7-methoxy-~{N}-[[(3~{S})-oxolan-3-yl]methyl]-~{N}-propyl-1,3-benzoxazole-5-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, ...
Authors:Schafer, M.
Deposit date:2020-07-22
Release date:2020-08-26
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics.
J.Med.Chem., 63, 2020
6ZUU
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BU of 6zuu by Molmil
Crystal structure of Thrombin in complex with compound30
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, Prothrombin, ...
Authors:Schafer, M.
Deposit date:2020-07-23
Release date:2020-10-07
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics.
J.Med.Chem., 63, 2020
6ZV7
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BU of 6zv7 by Molmil
Crystal Structure of Thrombin in complex with compound42b
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, Prothrombin, ...
Authors:Schafer, M.
Deposit date:2020-07-24
Release date:2020-08-26
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics.
J.Med.Chem., 63, 2020
6ZV8
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BU of 6zv8 by Molmil
Crystal Structure of Thrombin in complex with compound51
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, Prothrombin, ...
Authors:Schafer, M.
Deposit date:2020-07-24
Release date:2020-08-26
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics.
J.Med.Chem., 63, 2020
6T4A
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BU of 6t4a by Molmil
Thrombin in Complex with a D-Phe-Pro-p-aminopyridine derivative
Descriptor: (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(6-azanylpyridin-3-yl)methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ...
Authors:Ngo, K, Collins, C, Heine, A, Klebe, G.
Deposit date:2019-10-13
Release date:2020-05-13
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.31 Å)
Cite:Protein-Induced Change in Ligand Protonation during Trypsin and Thrombin Binding: Hint on Differences in Selectivity Determinants of Both Proteins?
J.Med.Chem., 63, 2020
1Q2P
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BU of 1q2p by Molmil
SHV-1 class A beta-lactamase complexed with penem WAY185229
Descriptor: (6,7-DIHYDRO-5H-CYCLOPENTA[D]IMIDAZO[2,1-B]THIAZOL-2-YL]-4,7-DIHYDRO[1,4]THIAZEPINE-3,6-DICARBOXYLIC ACID, CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE, beta-lactamase SHV-1
Authors:Nukaga, M, Venkatesan, A.M, Mansour, T.S, Hujer, A, Bonomo, R.A, Knox, J.R.
Deposit date:2003-07-25
Release date:2004-09-14
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-activity relationship of 6-methylidene penems bearing tricyclic heterocycles as broad-spectrum beta-lactamase inhibitors: crystallographic structures show unexpected binding of 1,4-thiazepine intermediates
J.Med.Chem., 47, 2004
8D73
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BU of 8d73 by Molmil
Crystal Structure of EGFR LRTM with compound 7
Descriptor: (3S,4R)-3-fluoro-1-(4-{[4-(methylamino)-1-(propan-2-yl)pyrido[3,4-d]pyridazin-7-yl]amino}pyrimidin-2-yl)piperidin-4-ol, Epidermal growth factor receptor, GLYCEROL
Authors:Kim, J.L.
Deposit date:2022-06-07
Release date:2022-07-27
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Discovery of BLU-945, a Reversible, Potent, and Wild-Type-Sparing Next-Generation EGFR Mutant Inhibitor for Treatment-Resistant Non-Small-Cell Lung Cancer.
J.Med.Chem., 65, 2022
8D76
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BU of 8d76 by Molmil
Crystal Structure of EGFR LRTM with compound 24
Descriptor: (3S,4R)-3-fluoro-1-(4-{[8-{3-[(methanesulfonyl)methyl]azetidin-1-yl}-5-(propan-2-yl)-2,7-naphthyridin-3-yl]amino}pyrimidin-2-yl)-3-methylpiperidin-4-ol, Epidermal growth factor receptor, GLYCEROL
Authors:Kim, J.L.
Deposit date:2022-06-07
Release date:2022-07-27
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery of BLU-945, a Reversible, Potent, and Wild-Type-Sparing Next-Generation EGFR Mutant Inhibitor for Treatment-Resistant Non-Small-Cell Lung Cancer.
J.Med.Chem., 65, 2022
4RVK
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BU of 4rvk by Molmil
CHK1 kinase domain with diazacarbazole compound 8: N-[3-(6-cyano-9H-pyrrolo[2,3-b:5,4-c']dipyridin-3-yl)phenyl]acetamide
Descriptor: N-[3-(6-cyano-9H-pyrrolo[2,3-b:5,4-c']dipyridin-3-yl)phenyl]acetamide, Serine/threonine-protein kinase Chk1
Authors:Wiesmann, C, Wu, P.
Deposit date:2014-11-26
Release date:2015-06-03
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Mitigation of Acetylcholine Esterase Activity in the 1,7-Diazacarbazole Series of Inhibitors of Checkpoint Kinase 1.
J.Med.Chem., 58, 2015
4RVM
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BU of 4rvm by Molmil
CHK1 kinase domain with diazacarbazole compound 19
Descriptor: 3-[4-(piperidin-1-ylmethyl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile, Serine/threonine-protein kinase Chk1
Authors:Gazzard, L, Blackwood, E, Burton, B, Chapman, K, Chen, H, Crackett, P, Drobnick, J, Ellwood, C, Epler, J, Flagella, M, Goodacre, S, Halladay, J, Hunt, H, Kintz, S, Lyssikatos, J, MacLeod, C, Ramiscal, S, Schmidt, S, Seward, E, Wiesmann, C, Williams, K, Wu, P, Yee, S, Yen, I, Malek, S.
Deposit date:2014-11-26
Release date:2015-06-03
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Mitigation of Acetylcholine Esterase Activity in the 1,7-Diazacarbazole Series of Inhibitors of Checkpoint Kinase 1.
J.Med.Chem., 58, 2015
4RVL
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BU of 4rvl by Molmil
CHK1 kinase domain with diazacarbazole compound 7: 3-(2-hydroxyphenyl)-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile
Descriptor: 3-(2-hydroxyphenyl)-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile, Serine/threonine-protein kinase Chk1
Authors:Wiesmann, C, Wu, P.
Deposit date:2014-11-26
Release date:2015-06-03
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Mitigation of Acetylcholine Esterase Activity in the 1,7-Diazacarbazole Series of Inhibitors of Checkpoint Kinase 1.
J.Med.Chem., 58, 2015
7P3V
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BU of 7p3v by Molmil
B-Raf V600E structure bound to a new inhibitor
Descriptor: Serine/threonine-protein kinase B-raf, ~{N}-[3-[5-(2-azanylpyrimidin-4-yl)-2-[(3~{S})-morpholin-3-yl]-1,3-thiazol-4-yl]-2-fluoranyl-phenyl]-2,5-bis(fluoranyl)benzenesulfonamide
Authors:Schneider, M, Gelin, M, Cohen-Gonsaud, M, Labesse, G.
Deposit date:2021-07-08
Release date:2021-11-03
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.37 Å)
Cite:Structure-Based and Knowledge-Informed Design of B-Raf Inhibitors Devoid of Deleterious PXR Binding.
J.Med.Chem., 65, 2022
6HSX
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BU of 6hsx by Molmil
Thrombin in Complex with a D-Phe-Pro-diaminopyridine derivative
Descriptor: (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[[2,6-bis(azanyl)pyridin-4-yl]methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ...
Authors:Ngo, K, Heine, A, Klebe, G.
Deposit date:2018-10-02
Release date:2019-10-23
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.56 Å)
Cite:Protein-Induced Change in Ligand Protonation during Trypsin and Thrombin Binding: Hint on Differences in Selectivity Determinants of Both Proteins?
J.Med.Chem., 63, 2020
1Q2Q
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BU of 1q2q by Molmil
Enterobacter cloacae GC1 class C beta-lactamase complexed with penem WAY185229
Descriptor: (6,7-DIHYDRO-5H-CYCLOPENTA[D]IMIDAZO[2,1-B]THIAZOL-2-YL]-4,7-DIHYDRO[1,4]THIAZEPINE-3,6-DICARBOXYLIC ACID, GLYCEROL, class C beta-lactamase
Authors:Nukaga, M, Venkatesan, A.M, Mansour, T.S, Hujer, A, Bonomo, R.A, Knox, J.R.
Deposit date:2003-07-25
Release date:2004-09-14
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Structure-activity relationship of 6-methylidene penems bearing tricyclic heterocycles as broad-spectrum beta-lactamase inhibitors: crystallographic structures show unexpected binding of 1,4-thiazepine intermediates
J.Med.Chem., 47, 2004
8BZP
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BU of 8bzp by Molmil
JNK3 (Mitogen-activated protein kinase 10) in Complex with Compound 23 bearing a C(sp3)F2Br moiety
Descriptor: 1,2-ETHANEDIOL, 2-bromanyl-2,2-bis(fluoranyl)-~{N}-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)ethanamide, BETA-MERCAPTOETHANOL, ...
Authors:Stahlecker, J, Vaas, S, Stehle, T, Boeckler, F.M.
Deposit date:2022-12-15
Release date:2023-08-02
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Principles and Applications of CF 2 X Moieties as Unconventional Halogen Bond Donors in Medicinal Chemistry, Chemical Biology, and Drug Discovery.
J.Med.Chem., 66, 2023
7FHT
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BU of 7fht by Molmil
Crystal structure of DYRK1A in complex with RD0448
Descriptor: (5~{Z})-5-[(3-ethynyl-4-methoxy-phenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
Authors:Kikuchi, M, Sumida, Y, Hosoya, T, Kii, I, Umehara, T.
Deposit date:2021-07-30
Release date:2022-03-23
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.68 Å)
Cite:Structure-activity relationship for the folding intermediate-selective inhibition of DYRK1A.
Eur.J.Med.Chem., 227, 2022
6TPY
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BU of 6tpy by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 1,3-dimethyl-5-(1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-benzo[d]imidazol-2-yl)pyridin-2(1H)-one
Descriptor: 1,2-ETHANEDIOL, 1,3-dimethyl-5-[1-(oxan-4-ylmethyl)benzimidazol-2-yl]pyridin-2-one, Bromodomain-containing protein 4
Authors:Chung, C.
Deposit date:2019-12-15
Release date:2020-01-15
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of a Bromodomain and Extraterminal Inhibitor with a Low Predicted Human Dose through Synergistic Use of Encoded Library Technology and Fragment Screening.
J.Med.Chem., 63, 2020
6TPX
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BU of 6tpx by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 1-((1-acetylpiperidin-4-yl)methyl)-2-(4-hydroxy-3,5-dimethylphenyl)-N-methyl-1H-benzo[d]imidazole-5-carboxamide
Descriptor: 1,2-ETHANEDIOL, 2-(3,5-dimethyl-4-oxidanyl-phenyl)-1-[(1-ethanoylpiperidin-4-yl)methyl]-~{N}-methyl-benzimidazole-5-carboxamide, Bromodomain-containing protein 4
Authors:Chung, C.
Deposit date:2019-12-15
Release date:2020-01-15
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:Discovery of a Bromodomain and Extraterminal Inhibitor with a Low Predicted Human Dose through Synergistic Use of Encoded Library Technology and Fragment Screening.
J.Med.Chem., 63, 2020
6TQ2
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BU of 6tq2 by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 5-(4-(4-fluorophenyl)-1H-imidazol-5-yl)-1-methylpyridin-2(1H)-one
Descriptor: 1,2-ETHANEDIOL, 5-[5-(4-fluorophenyl)-1~{H}-imidazol-4-yl]-1-methyl-pyridin-2-one, Bromodomain-containing protein 2, ...
Authors:Chung, C.
Deposit date:2019-12-15
Release date:2020-02-19
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Discovery of a Bromodomain and Extraterminal Inhibitor with a Low Predicted Human Dose through Synergistic Use of Encoded Library Technology and Fragment Screening.
J.Med.Chem., 63, 2020
6TPZ
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BU of 6tpz by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 5-(1-(1,3-dimethoxypropan-2-yl)-5-morpholino-1H-benzo[d]imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one
Descriptor: 1,2-ETHANEDIOL, 5-[1-(1,3-dimethoxypropan-2-yl)-5-morpholin-4-yl-benzimidazol-2-yl]-1,3-dimethyl-pyridin-2-one, Bromodomain-containing protein 4
Authors:Chung, C.
Deposit date:2019-12-15
Release date:2020-01-15
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.299 Å)
Cite:Discovery of a Bromodomain and Extraterminal Inhibitor with a Low Predicted Human Dose through Synergistic Use of Encoded Library Technology and Fragment Screening.
J.Med.Chem., 63, 2020
6TQ1
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BU of 6tq1 by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 5-(1-(1,3-dimethoxypropan-2-yl)-5-morpholino-1H-benzo[d]imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one
Descriptor: 1,2-ETHANEDIOL, 5-(3-methoxyphenyl)-1-methyl-pyridin-2-one, Bromodomain-containing protein 2, ...
Authors:Chung, C.
Deposit date:2019-12-15
Release date:2020-01-15
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of a Bromodomain and Extraterminal Inhibitor with a Low Predicted Human Dose through Synergistic Use of Encoded Library Technology and Fragment Screening.
J.Med.Chem., 63, 2020
5E2K
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BU of 5e2k by Molmil
Crystal structure of human carbonic anhydrase II in complex with the 4-(3-aminophenyl)benzenesulfonamide inhibitor
Descriptor: 3'-aminobiphenyl-4-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
Authors:Ferraroni, M, Supuran, C.T.
Deposit date:2015-10-01
Release date:2016-01-20
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:4-Arylbenzenesulfonamides as Human Carbonic Anhydrase Inhibitors (hCAIs): Synthesis by Pd Nanocatalyst-Mediated Suzuki-Miyaura Reaction, Enzyme Inhibition, and X-ray Crystallographic Studies.
J.Med.Chem., 59, 2016
5E28
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BU of 5e28 by Molmil
Crystal structure of human carbonic anhydrase II in complex with the 4-(4-aminophenyl)benzenesulfonamide inhibitor
Descriptor: 4'-aminobiphenyl-4-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
Authors:Ferraroni, M, Supuran, C.T.
Deposit date:2015-09-30
Release date:2016-01-20
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:4-Arylbenzenesulfonamides as Human Carbonic Anhydrase Inhibitors (hCAIs): Synthesis by Pd Nanocatalyst-Mediated Suzuki-Miyaura Reaction, Enzyme Inhibition, and X-ray Crystallographic Studies.
J.Med.Chem., 59, 2016

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