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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6FKM
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7RAO
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1CYA
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1N2G
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4NQV
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4NYI
| Approach for Targeting Ras with Small Molecules that Activate SOS-Mediated Nucleotide Exchange | Descriptor: | GTPase HRas, MAGNESIUM ION, N-{1-[(5-methyl-1H-indol-3-yl)methyl]piperidin-4-yl}-L-tryptophanamide, ... | Authors: | Burns, M.C, Sun, Q, Phan, J, Fesik, S.W. | Deposit date: | 2013-12-10 | Release date: | 2014-03-12 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.9612 Å) | Cite: | Approach for targeting Ras with small molecules that activate SOS-mediated nucleotide exchange. Proc.Natl.Acad.Sci.USA, 111, 2014
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6FEA
| A. vinelandii vanadium nitrogenase, turnover state | Descriptor: | 3-HYDROXY-3-CARBOXY-ADIPIC ACID, CARBONATE ION, FE(8)-S(7) CLUSTER, ... | Authors: | Sippel, D, Einsle, O. | Deposit date: | 2017-12-31 | Release date: | 2018-03-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | A bound reaction intermediate sheds light on the mechanism of nitrogenase. Science, 359, 2018
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6ET4
| HUMAN DIHYDROOROTATE DEHYDROGENASE IN COMPLEX WITH NOVEL INHIBITOR | Descriptor: | (4S)-2,6-DIOXOHEXAHYDROPYRIMIDINE-4-CARBOXYLIC ACID, ACETIC ACID, CHLORIDE ION, ... | Authors: | Hakansson, M, Walse, B, Gustavsson, A.-L, Lain, S. | Deposit date: | 2017-10-25 | Release date: | 2018-03-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | A DHODH inhibitor increases p53 synthesis and enhances tumor cell killing by p53 degradation blockage. Nat Commun, 9, 2018
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2FAV
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2WIY
| Cytochrome P450 XplA heme domain P21212 | Descriptor: | 1,2-ETHANEDIOL, CYTOCHROME P450-LIKE PROTEIN XPLA, IMIDAZOLE, ... | Authors: | Sabbadin, F, Jackson, R, Bruce, N.C, Grogan, G. | Deposit date: | 2009-05-18 | Release date: | 2009-08-18 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | The 1.5-A Structure of Xpla-Heme, an Unusual Cytochrome P450 Heme Domain that Catalyzes Reductive Biotransformation of Royal Demolition Explosive. J.Biol.Chem., 284, 2009
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2FEA
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5UKG
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5VCK
| HIV Protease (PR) with TL-3 in the active site and (Z)-N-(thiazol-2-yl)-N'-tosylcarbamimidate in the exosite | Descriptor: | 4-methyl-N-(thiazol-2-ylcarbamoyl)benzenesulfonamide, Protease, benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate | Authors: | Tiefenbrunn, T, Stout, C.D. | Deposit date: | 2017-03-31 | Release date: | 2018-04-18 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Fragment-based campaign for the identification of potential exosite binders of HIV-1 Protease to be published
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2WQB
| Structure of the Tie2 kinase domain in complex with a thiazolopyrimidine inhibitor | Descriptor: | 2-[3-(CYCLOHEXYLMETHYL)-5-PHENYL-IMIDAZOL-4-YL]-[1,3]THIAZOLO[4,5-E]PYRIMIDIN-7-AMINE, ANGIOPOIETIN-1 RECEPTOR | Authors: | Brassington, C, Breed, J, Buttar, D, Fitzek, M, Forder, C, Hassall, L, Hayter, B.R, Jones, C.D, Luke, R.W.A, McCall, E, McCoull, W, Norman, R, Paterson, D, McMiken, H, Rowsell, S, Tucker, J.A. | Deposit date: | 2009-08-18 | Release date: | 2009-11-03 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Novel Thienopyrimidine and Thiazolopyrimidine Kinase Inhibitors with Activity Against Tie-2 in Vitro and in Vivo. Bioorg.Med.Chem.Lett., 19, 2009
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6FKW
| Europium-containing methanol dehydrogenase | Descriptor: | EUROPIUM ION, Methanol dehydrogenase, PYRROLOQUINOLINE QUINONE | Authors: | Barends, T, Dietl, A. | Deposit date: | 2018-01-24 | Release date: | 2018-03-21 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Similar but not the same: First Kinetic and Structural Analyses of a Methanol Dehydrogenase Containing a Europium Ion in the Active Site. Chembiochem, 2018
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5VBE
| Crystal Structure of Small Molecule Disulfide 2C07 Bound to H-Ras M72C GDP | Descriptor: | 1-(4-methoxyphenyl)-N-(3-sulfanylpropyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide, GTPase HRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Gentile, D.R, Jenkins, M.L, Moss, S.M, Burke, J.E, Shokat, K.M. | Deposit date: | 2017-03-29 | Release date: | 2017-10-25 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | Ras Binder Induces a Modified Switch-II Pocket in GTP and GDP States. Cell Chem Biol, 24, 2017
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6EUM
| CRYSTAL STRUCTURE OF BCII METALLO-BETA-LACTAMASE IN COMPLEX WITH DZ-307 | Descriptor: | (~{Z})-2-sulfanyl-3-[2,3,6-tris(fluoranyl)phenyl]prop-2-enoic acid, GLYCEROL, Metallo-beta-lactamase type 2, ... | Authors: | Stepanovs, D, McDonough, M.A, Schofield, C.J, Zhang, D, El-Husseiny, A, Brem, J. | Deposit date: | 2017-10-30 | Release date: | 2018-10-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.18 Å) | Cite: | Structure activity relationship studies on rhodanines and derived enethiol inhibitors of metallo-beta-lactamases. Bioorg. Med. Chem., 26, 2018
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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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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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6EW3
| Crystal structure of the metallo-beta-lactamase VIM-2 with ML302F | Descriptor: | (2Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Collins, P.M, Brem, J, McDonough, M.A, van Berkel, S.S, von Delft, F, Schofield, C.J. | Deposit date: | 2017-11-03 | Release date: | 2018-10-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Structure activity relationship studies on rhodanines and derived enethiol inhibitors of metallo-beta-lactamases. Bioorg. Med. Chem., 26, 2018
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6EWE
| Crystal structure of BCII Metallo-beta-lactamase in complex with DZ-308 | Descriptor: | (~{Z})-3-(1-benzothiophen-3-yl)-2-sulfanyl-prop-2-enoic acid, GLYCEROL, Metallo-beta-lactamase type 2, ... | Authors: | Stepanovs, D, McDonough, M.A, Schofield, C.J, Zhang, D, El-Husseiny, A, Brem, J. | Deposit date: | 2017-11-03 | Release date: | 2018-10-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Structure activity relationship studies on rhodanines and derived enethiol inhibitors of metallo-beta-lactamases. Bioorg. Med. Chem., 26, 2018
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2Z3S
| NMR structure of AgTx2-MTX | Descriptor: | AgTx2-MTX | Authors: | Pimentel, C, M'Barrek, S, Visan, V, Grissmer, S, Sabatier, J.M, Darbon, H, Fajloun, Z. | Deposit date: | 2007-06-06 | Release date: | 2008-04-22 | Last modified: | 2020-02-26 | Method: | SOLUTION NMR | Cite: | Chemical synthesis and 1H-NMR 3D structure determination of AgTx2-MTX chimera, a new potential blocker for Kv1.2 channel, derived from MTX and AgTx2 scorpion toxins. Protein Sci., 17, 2008
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2Z79
| High resolution crystal structure of a glycoside hydrolase family 11 xylanase of Bacillus subtilis | Descriptor: | Endo-1,4-beta-xylanase A, GLYCEROL | Authors: | Vandermarliere, E, Bourgois, T.M, Strelkov, S.V, Delcour, J.A, Courtin, C.M, Rabijns, A. | Deposit date: | 2007-08-16 | Release date: | 2007-12-11 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Crystallographic analysis shows substrate binding at the -3 to +1 active-site subsites and at the surface of glycoside hydrolase family 11 endo-1,4-beta-xylanases. Biochem.J., 410, 2008
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