7BPA
 
 | | Human AAA+ ATPase VCP mutant - T76A, AMP-PNP-bound form, Conformation I | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, Transitional endoplasmic reticulum ATPase | | Authors: | Yang, C, Zhang, H. | | Deposit date: | 2020-03-21 | | Release date: | 2021-03-31 | | Last modified: | 2022-04-27 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | The phosphorylation and dephosphorylation switch of VCP/p97 regulates the architecture of centrosome and spindle.
Cell Death Differ., 2022
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7YRG
 | | histone methyltransferase | | Descriptor: | DNA (146-MER), Histone H2A.Z, Histone H2B 1.1, ... | | Authors: | Li, H, Wang, W.Y. | | Deposit date: | 2022-08-09 | | Release date: | 2023-12-13 | | Method: | ELECTRON MICROSCOPY (4.2 Å) | | Cite: | Structural insight into H4K20 methylation on H2A.Z-nucleosome by SUV420H1.
Mol.Cell, 83, 2023
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4CIN
 | | Complex of Bcl-xL with its BH3 domain | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, BCL-2-LIKE PROTEIN 1, ... | | Authors: | Colman, P.M, Lee, E.F, Fairlie, W.D. | | Deposit date: | 2013-12-12 | | Release date: | 2014-11-12 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.693 Å) | | Cite: | The Functional Differences of Pro-Survival and Pro-Apoptotic B Cell Lymphoma 2 (Bcl-2) Proteins Depend on Structural Differences in Their Bcl-2 Homology 3 (Bh3) Domains
J.Biol.Chem., 289, 2014
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4CIM
 | | Complex of a Bcl-w BH3 mutant with a BH3 domain | | Descriptor: | 1,2-ETHANEDIOL, BCL-2-LIKE PROTEIN 2 | | Authors: | Colman, P.M, Lee, E.F, Fairlie, W.D. | | Deposit date: | 2013-12-12 | | Release date: | 2014-11-12 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | The Functional Differences of Pro-Survival and Pro-Apoptotic B Cell Lymphoma 2 (Bcl-2) Proteins Depend on Structural Differences in Their Bcl-2 Homology 3 (Bh3) Domains
J.Biol.Chem., 289, 2014
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2ZI8
 | | Crystal structure of the HsaC extradiol dioxygenase from M. tuberculosis in complex with 3,4-dihydroxy-9,10-seconandrost-1,3,5(10)-triene-9,17-dione (DHSA) | | Descriptor: | 3,4-dihydroxy-9,10-secoandrosta-1(10),2,4-triene-9,17-dione, FE (II) ION, PROBABLE BIPHENYL-2,3-DIOL 1,2-DIOXYGENASE BPHC | | Authors: | D'Angelo, I, Yam, K.C, Eltis, L.D, Strynadka, N. | | Deposit date: | 2008-02-13 | | Release date: | 2009-02-24 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Studies of a ring-cleaving dioxygenase illuminate the role of cholesterol metabolism in the pathogenesis of Mycobacterium tuberculosis.
Plos Pathog., 5, 2009
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2ZYQ
 | | Crystal structure of the HsaC extradiol dioxygenase from M. tuberculosis | | Descriptor: | D(-)-TARTARIC ACID, FE (II) ION, PROBABLE BIPHENYL-2,3-DIOL 1,2-DIOXYGENASE BPHC | | Authors: | D'Angelo, I, Yam, K.C, Eltis, L.D, Strynadka, N. | | Deposit date: | 2009-01-28 | | Release date: | 2009-03-10 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Studies of a ring-cleaving dioxygenase illuminate the role of cholesterol metabolism in the pathogenesis of Mycobacterium tuberculosis.
Plos Pathog., 5, 2009
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3P43
 | | Structure and Activities of Archaeal Members of the LigD 3' Phosphoesterase DNA Repair Enzyme Superfamily | | Descriptor: | CHLORIDE ION, MANGANESE (II) ION, PHOSPHATE ION, ... | | Authors: | Smith, P, Nair, P.A, Das, U, Shuman, S. | | Deposit date: | 2010-10-05 | | Release date: | 2011-01-19 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structures and activities of archaeal members of the LigD 3'-phosphoesterase DNA repair enzyme superfamily.
Nucleic Acids Res., 39, 2011
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6CPW
 | | Discovery of 3(S)-thiomethyl pyrrolidine ERK inhibitors for oncology | | Descriptor: | (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methylsulfanyl)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)pyrrolidine-3-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | Hruza, A, Hruza, A. | | Deposit date: | 2018-03-14 | | Release date: | 2018-05-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Discovery of 3(S)-thiomethyl pyrrolidine ERK inhibitors for oncology.
Bioorg. Med. Chem. Lett., 28, 2018
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7KRR
 | | Structural impact on SARS-CoV-2 spike protein by D614G substitution | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zhang, J, Cai, Y.F, Xiao, T.S, Lu, J.M, Peng, H.Q, Sterling, S.M, Walsh Jr, R.M, Volloch, S.R, Zhu, H.S, Woosley, A.N, Yang, W, Sliz, P, Chen, B. | | Deposit date: | 2020-11-20 | | Release date: | 2021-03-24 | | Last modified: | 2024-11-13 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Structural impact on SARS-CoV-2 spike protein by D614G substitution.
Science, 372, 2021
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7KRS
 | | Structural impact on SARS-CoV-2 spike protein by D614G substitution | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zhang, J, Cai, Y.F, Xiao, T.S, Lu, J.M, Peng, H.Q, Sterling, S.M, Walsh Jr, R.M, Volloch, S.R, Zhu, H.S, Woosley, A.N, Yang, W, Sliz, P, Chen, B. | | Deposit date: | 2020-11-20 | | Release date: | 2021-03-24 | | Last modified: | 2024-11-06 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Structural impact on SARS-CoV-2 spike protein by D614G substitution.
Science, 372, 2021
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7KRQ
 | | Structural impact on SARS-CoV-2 spike protein by D614G substitution | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zhang, J, Cai, Y.F, Xiao, T.S, Lu, J.M, Peng, H.Q, Sterling, S.M, Walsh Jr, R.M, Volloch, S.R, Zhu, H.S, Woosley, A.N, Yang, W, Sliz, P, Chen, B. | | Deposit date: | 2020-11-20 | | Release date: | 2021-03-31 | | Last modified: | 2024-11-20 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Structural impact on SARS-CoV-2 spike protein by D614G substitution.
Science, 372, 2021
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6Q0D
 | | CRYSTAL STRUCTURE OF LDHA IN COMPLEX WITH COMPOUND NCGC00384414-01 AT 2.05 A RESOLUTION | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 2-{3-[3-(cyclopentylethynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid, GLYCEROL, ... | | Authors: | Dranow, D.M, Davies, D.R. | | Deposit date: | 2019-08-01 | | Release date: | 2020-09-23 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Pyrazole-Based Lactate Dehydrogenase Inhibitors with Optimized Cell Activity and Pharmacokinetic Properties.
J.Med.Chem., 63, 2020
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6Q13
 | | CRYSTAL STRUCTURE OF LDHA IN COMPLEX WITH COMPOUND NCGC00420737-09 AT 2.00 A RESOLUTION | | Descriptor: | 1,2-ETHANEDIOL, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-{3-[(5-methylthiophen-2-yl)ethynyl]phenyl}-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid, ... | | Authors: | Davies, D.R, Dranow, D.M. | | Deposit date: | 2019-08-02 | | Release date: | 2020-09-23 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Pyrazole-Based Lactate Dehydrogenase Inhibitors with Optimized Cell Activity and Pharmacokinetic Properties.
J.Med.Chem., 63, 2020
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6PXD
 | | CryoEM structure of zebra fish alpha-1 glycine receptor, Apo state | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, Glycine receptor subunit alphaZ1 | | Authors: | Du, J, Lu, W, Gouaux, E. | | Deposit date: | 2019-07-25 | | Release date: | 2021-02-10 | | Last modified: | 2024-11-06 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Mechanism of gating and partial agonist action in the glycine receptor.
Cell, 184, 2021
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4Z25
 | | Mimivirus R135 (residues 51-702) | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Putative GMC-type oxidoreductase R135 | | Authors: | Klose, T, Rossmann, M.G. | | Deposit date: | 2015-03-28 | | Release date: | 2015-06-03 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.339 Å) | | Cite: | A Mimivirus Enzyme that Participates in Viral Entry.
Structure, 23, 2015
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7BYR
 | | BD23-Fab in complex with the S ectodomain trimer | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Ab23-Fab-Heavy Chain, ... | | Authors: | Zhu, Q, Wang, G, Xiao, J. | | Deposit date: | 2020-04-24 | | Release date: | 2020-06-10 | | Last modified: | 2024-11-06 | | Method: | ELECTRON MICROSCOPY (3.84 Å) | | Cite: | Potent Neutralizing Antibodies against SARS-CoV-2 Identified by High-Throughput Single-Cell Sequencing of Convalescent Patients' B Cells.
Cell, 182, 2020
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4Z26
 | | Mimivirus R135 (residues 51-702) | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Putative GMC-type oxidoreductase R135 | | Authors: | Klose, T, Rossmann, M.G. | | Deposit date: | 2015-03-28 | | Release date: | 2015-05-13 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.915 Å) | | Cite: | A Mimivirus Enzyme that Participates in Viral Entry.
Structure, 23, 2015
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4Z24
 | | Mimivirus R135 (residues 51-702) | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, GMC-type oxidoreductase R135 | | Authors: | Klose, T, Rossmann, M.G. | | Deposit date: | 2015-03-28 | | Release date: | 2015-04-15 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A Mimivirus Enzyme that Participates in Viral Entry.
Structure, 23, 2015
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7NY0
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9FQH
 | | E3 ligase Cbl-b in complex with a triazolone core inhibitor (compound 1) | | Descriptor: | 8-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-[[(3~{S})-3-methylpiperidin-1-yl]methyl]-5-(trifluoromethyl)-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-9-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | | Authors: | Schimpl, M. | | Deposit date: | 2024-06-17 | | Release date: | 2024-07-31 | | Last modified: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (1.786 Å) | | Cite: | Accelerated Discovery of Carbamate Cbl-b Inhibitors Using Generative AI Models and Structure-Based Drug Design.
J.Med.Chem., 67, 2024
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9FQI
 | | E3 ligase Cbl-b in complex with a lactam scaffold inhibitor (compound 7) | | Descriptor: | 8-[3-[(4~{R})-4-methyl-2-oxidanylidene-piperidin-4-yl]phenyl]-3-[[(3~{S})-3-methylpiperidin-1-yl]methyl]-5-(trifluoromethyl)-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-9-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | | Authors: | Schimpl, M. | | Deposit date: | 2024-06-17 | | Release date: | 2024-07-31 | | Last modified: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (1.954 Å) | | Cite: | Accelerated Discovery of Carbamate Cbl-b Inhibitors Using Generative AI Models and Structure-Based Drug Design.
J.Med.Chem., 67, 2024
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9FQJ
 | | E3 ligase Cbl-b in complex with a carbamate scaffold inhibitor (compound 12) | | Descriptor: | 2-cyclopropyl-6-methyl-~{N}-[3-[(6~{S})-6-methyl-2-oxidanylidene-1,3-oxazinan-6-yl]phenyl]pyrimidine-4-carboxamide, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | | Authors: | Schimpl, M. | | Deposit date: | 2024-06-17 | | Release date: | 2024-07-31 | | Last modified: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (1.563 Å) | | Cite: | Accelerated Discovery of Carbamate Cbl-b Inhibitors Using Generative AI Models and Structure-Based Drug Design.
J.Med.Chem., 67, 2024
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5DSX
 | | Crystal structure of Dot1L in complex with inhibitor CPD10 [6'-chloro-1,4-dimethyl-5'-(2-methyl-6-((4-(methylamino)pyrimidin-2-yl)amino)-1H-indol-1-yl)-[3,3'-bipyridin]-2(1H)-one] | | Descriptor: | 6'-chloro-1,4-dimethyl-5'-(2-methyl-6-{[4-(methylamino)pyrimidin-2-yl]amino}-1H-indol-1-yl)-3,3'-bipyridin-2(1H)-one, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ... | | Authors: | Scheufler, C, Gaul, C, Be, C, Moebitz, H. | | Deposit date: | 2015-09-17 | | Release date: | 2016-06-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Discovery of Novel Dot1L Inhibitors through a Structure-Based Fragmentation Approach.
Acs Med.Chem.Lett., 7, 2016
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5DT2
 | | Crystal structure of Dot1L in complex with inhibitor CPD11 [N4-methyl-N2-(2-methyl-1-(2-phenoxyphenyl)-1H-indol-6-yl)pyrimidine-2,4-diamine] | | Descriptor: | Histone-lysine N-methyltransferase, H3 lysine-79 specific, N~4~-methyl-N~2~-[2-methyl-1-(2-phenoxyphenyl)-1H-indol-6-yl]pyrimidine-2,4-diamine, ... | | Authors: | Scheufler, C, Gaul, C, Be, C, Moebitz, H. | | Deposit date: | 2015-09-17 | | Release date: | 2016-06-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of Novel Dot1L Inhibitors through a Structure-Based Fragmentation Approach.
Acs Med.Chem.Lett., 7, 2016
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5DRT
 | | Crystal structure of Dot1L in complex with inhibitor CPD2 [2-(2-(5-((2-chlorophenoxy)methyl)-1H-tetrazol-1-yl)acetyl)-N-(4-chlorophenyl)hydrazinecarboxamide] | | Descriptor: | 2-({5-[(2-chlorophenoxy)methyl]-1H-tetrazol-1-yl}acetyl)-N-(4-chlorophenyl)hydrazinecarboxamide, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ... | | Authors: | Scheufler, C, Gaul, C, Be, C, Moebitz, H. | | Deposit date: | 2015-09-16 | | Release date: | 2016-06-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | Discovery of Novel Dot1L Inhibitors through a Structure-Based Fragmentation Approach.
Acs Med.Chem.Lett., 7, 2016
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