6XD7
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![BU of 6xd7 by Molmil](/molmil-images/mine/6xd7) | KPC-2 N170A mutant bound to hydrolyzed ampicillin at 1.65 A | Descriptor: | (2R,4S)-2-[(R)-{[(2R)-2-amino-2-phenylacetyl]amino}(carboxy)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid, Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL | Authors: | Pemberton, O.A, Chen, Y. | Deposit date: | 2020-06-10 | Release date: | 2020-12-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | KPC-2 beta-lactamase enables carbapenem antibiotic resistance through fast deacylation of the covalent intermediate. J.Biol.Chem., 296, 2020
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2XTE
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![BU of 2xte by Molmil](/molmil-images/mine/2xte) | Structure of the TBL1 tetramerisation domain | Descriptor: | F-BOX-LIKE/WD REPEAT-CONTAINING PROTEIN TBL1X | Authors: | Oberoi, J, Fairall, L, Watson, P.J, Greenwood, J.A, Schwabe, J.W.R. | Deposit date: | 2010-10-06 | Release date: | 2011-01-19 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.9 Å) | Cite: | Structural Basis for the Assembly of the Smrt/Ncor Core Transcriptional Repression Machinery. Nat.Struct.Mol.Biol., 18, 2011
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2XTC
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![BU of 2xtc by Molmil](/molmil-images/mine/2xtc) | Structure of the TBL1 tetramerisation domain | Descriptor: | F-BOX-LIKE/WD REPEAT-CONTAINING PROTEIN TBL1X | Authors: | Oberoi, J, Fairall, L, Watson, P.J, Greenwood, J.A, Schwabe, J.W.R. | Deposit date: | 2010-10-06 | Release date: | 2011-01-19 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Structural Basis for the Assembly of the Smrt/Ncor Core Transcriptional Repression Machinery. Nat.Struct.Mol.Biol., 18, 2011
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6GPT
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![BU of 6gpt by Molmil](/molmil-images/mine/6gpt) | Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) in complex with AMPCP | Descriptor: | Heat shock protein HSP 90-alpha, MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER | Authors: | Tassone, G, Pozzi, C, Mangani, S, Botta, M. | Deposit date: | 2018-06-07 | Release date: | 2018-10-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Probing the role of Arg97 in Heat shock protein 90 N-terminal domain from the parasite Leishmania braziliensis through site-directed mutagenesis on the human counterpart. Biochim Biophys Acta Proteins Proteom, 1866, 2018
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4CHV
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![BU of 4chv by Molmil](/molmil-images/mine/4chv) | The electron crystallography structure of the cAMP-bound potassium channel MloK1 | Descriptor: | CYCLIC NUCLEOTIDE-GATED POTASSIUM CHANNEL MLL3241, POTASSIUM ION | Authors: | Kowal, J, Chami, M, Baumgartner, P, Arheit, M, Chiu, P.L, Rangl, M, Scheuring, S, Schroeder, G.F, Nimigean, C.M, Stahlberg, H. | Deposit date: | 2013-12-04 | Release date: | 2014-01-15 | Last modified: | 2024-05-08 | Method: | ELECTRON CRYSTALLOGRAPHY (7 Å) | Cite: | Ligand-Induced Structural Changes in the Cyclic Nucleotide-Modulated Potassium Channel Mlok1 Nat.Commun., 5, 2014
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4NWL
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![BU of 4nwl by Molmil](/molmil-images/mine/4nwl) | Crystal structure of hepatis c virus protease (ns3) complexed with bms-650032 aka n-(tert-butoxycarbonyl)-3-me thyl-l-valyl-(4r)-4-((7-chloro-4-methoxy-1-isoquinolinyl)o xy)-n-((1r,2s)-1-((cyclopropylsulfonyl)carbamoyl)-2-vinylc yclopropyl)-l-prolinamide | Descriptor: | HCV NS3 1a Protease, N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-L-prolinamide, ZINC ION | Authors: | Muckelbauer, J.K, Klei, H.E. | Deposit date: | 2013-12-06 | Release date: | 2014-03-26 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery and Early Clinical Evaluation of BMS-605339, a Potent and Orally Efficacious Tripeptidic Acylsulfonamide NS3 Protease Inhibitor for the Treatment of Hepatitis C Virus Infection. J.Med.Chem., 57, 2014
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4O2P
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![BU of 4o2p by Molmil](/molmil-images/mine/4o2p) | Kinase domain of cSrc in complex with a substituted pyrazolopyrimidine | Descriptor: | 1-[(2R)-2-chloro-2-phenylethyl]-6-{[2-(morpholin-4-yl)ethyl]sulfanyl}-N-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Proto-oncogene tyrosine-protein kinase Src | Authors: | Richters, A, Rauh, D. | Deposit date: | 2013-12-17 | Release date: | 2015-03-04 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Combining X-ray Crystallography and Molecular Modeling toward the Optimization of Pyrazolo[3,4-d]pyrimidines as Potent c-Src Inhibitors Active in Vivo against Neuroblastoma. J.Med.Chem., 58, 2015
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8BI4
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![BU of 8bi4 by Molmil](/molmil-images/mine/8bi4) | |
7RAR
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![BU of 7rar by Molmil](/molmil-images/mine/7rar) | |
7RJ2
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![BU of 7rj2 by Molmil](/molmil-images/mine/7rj2) | |
7RJ4
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![BU of 7rj4 by Molmil](/molmil-images/mine/7rj4) | |
7RHN
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![BU of 7rhn by Molmil](/molmil-images/mine/7rhn) | |
7RHM
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![BU of 7rhm by Molmil](/molmil-images/mine/7rhm) | |
2FNO
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![BU of 2fno by Molmil](/molmil-images/mine/2fno) | |
7RMJ
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![BU of 7rmj by Molmil](/molmil-images/mine/7rmj) | Disulfide stabilized HIV-1 CA hexamer in complex with capsid inhibitor (S)-N-(1-(3-(4-chloro-3-(methylsulfonamido)-1-(2,2,2-trifluoroethyl)-1H-indazol-7-yl)-6-(3-methyl-3-(methylsulfonyl)but-1-yn-1-yl)pyridin-2-yl)-2-(3,5-difluorophenyl)ethyl)-2-(3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)acetamide | Descriptor: | CAPSID PROTEIN P24, CHLORIDE ION, IODIDE ION, ... | Authors: | Bester, S.M, Kvaratskhelia, M. | Deposit date: | 2021-07-27 | Release date: | 2022-08-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Structural and Mechanistic Bases of Viral Resistance to HIV-1 Capsid Inhibitor Lenacapavir. Mbio, 13, 2022
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7RMM
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![BU of 7rmm by Molmil](/molmil-images/mine/7rmm) | |
7RAO
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![BU of 7rao by Molmil](/molmil-images/mine/7rao) | |
2G6X
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![BU of 2g6x by Molmil](/molmil-images/mine/2g6x) | |
2G01
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![BU of 2g01 by Molmil](/molmil-images/mine/2g01) | Pyrazoloquinolones as Novel, Selective JNK1 inhibitors | Descriptor: | 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE, C-jun-amino-terminal kinase-interacting protein 1, Mitogen-activated protein kinase 8, ... | Authors: | Abad-Zapatero, C. | Deposit date: | 2006-02-10 | Release date: | 2006-04-18 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Synthesis and SAR of 1,9-dihydro-9-hydroxypyrazolo[3,4-b]quinolin-4-ones as novel, selective c-Jun N-terminal kinase inhibitors. Bioorg.Med.Chem.Lett., 16, 2006
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2G6Y
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![BU of 2g6y by Molmil](/molmil-images/mine/2g6y) | |
4OAW
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![BU of 4oaw by Molmil](/molmil-images/mine/4oaw) | Fab structure of anti-HIV gp120 V2 mAb 2158 | Descriptor: | GLYCEROL, Heavy chain of Fab fragment of anti-HIV1 gp120 V2 mAb 2158, Light chain of Fab fragment of anti-HIV1 gp120 V2 mAb 2158, ... | Authors: | Spurrier, B.R, Kong, X.P. | Deposit date: | 2014-01-06 | Release date: | 2014-03-19 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Functional Implications of the Binding Mode of a Human Conformation-Dependent V2 Monoclonal Antibody against HIV. J.Virol., 88, 2014
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2G6W
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![BU of 2g6w by Molmil](/molmil-images/mine/2g6w) | |
6DMH
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![BU of 6dmh by Molmil](/molmil-images/mine/6dmh) | A multiconformer ligand model of acylenzyme intermediate of meropenem bound to an SFC-1 E166A mutant | Descriptor: | (4R,5S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-d ihydro-1H-pyrrole-2-carboxylic acid, 1,2-ETHANEDIOL, Beta-lactamase | Authors: | Hudson, B.M, van Zundert, G, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H. | Deposit date: | 2018-06-05 | Release date: | 2018-12-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps. J. Med. Chem., 61, 2018
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2FZZ
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![BU of 2fzz by Molmil](/molmil-images/mine/2fzz) | Factor Xa in complex with the inhibitor 1-(3-amino-1,2-benzisoxazol-5-yl)-6-(2'-(((3r)-3-hydroxy-1-pyrrolidinyl)methyl)-4-biphenylyl)-3-(trifluoromethyl)-1,4,5,6-tetrahydro-7h-pyrazolo[3,4-c]pyridin-7-one | Descriptor: | 1-(3-AMINO-1,2-BENZISOXAZOL-5-YL)-6-(2'-{[(3R)-3-HYDROXYPYRROLIDIN-1-YL]METHYL}BIPHENYL-4-YL)-3-(TRIFLUOROMETHYL)-1,4,5,6-TETRAHYDRO-7H-PYRAZOLO[3,4-C]PYRIDIN-7-ONE, Coagulation factor X | Authors: | Alexander, R.S. | Deposit date: | 2006-02-10 | Release date: | 2006-06-27 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | 1-[3-Aminobenzisoxazol-5'-yl]-3-trifluoromethyl-6-[2'-(3-(R)-hydroxy-N-pyrrolidinyl)methyl-[1,1']-biphen-4-yl]-1,4,5,6-tetrahydropyrazolo-[3,4-c]-pyridin-7-one (BMS-740808) a highly potent, selective, efficacious, and orally bioavailable inhibitor of blood coagulation factor Xa. Bioorg.Med.Chem.Lett., 16, 2006
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7PTQ
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![BU of 7ptq by Molmil](/molmil-images/mine/7ptq) | RNA origami 5-helix tile | Descriptor: | Chains: C | Authors: | McRae, E.K.S, Andersen, E.S. | Deposit date: | 2021-09-27 | Release date: | 2022-10-05 | Last modified: | 2024-07-17 | Method: | ELECTRON MICROSCOPY (4.08 Å) | Cite: | Structure, folding and flexibility of co-transcriptional RNA origami. Nat Nanotechnol, 18, 2023
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