1MO9
| NADPH DEPENDENT 2-KETOPROPYL COENZYME M OXIDOREDUCTASE/CARBOXYLASE COMPLEXED WITH 2-KETOPROPYL COENZYME M | Descriptor: | (2-[2-KETOPROPYLTHIO]ETHANESULFONATE, FLAVIN-ADENINE DINUCLEOTIDE, orf3 | Authors: | Nocek, B, Jang, S.B, Jeong, M.S, Clark, D.D, Ensign, S.A, Peters, J.W. | Deposit date: | 2002-09-08 | Release date: | 2002-11-27 | Last modified: | 2012-05-09 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structural Basis for CO2 Fixation by a Novel Member of the Disulfide Oxidoreductase Family of Enzymes,
2-Ketopropyl Coenzyme M Oxidoreductase/Carboxylase Biochemistry, 41, 2002
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6ZFX
| hSARM1 GraFix-ed | Descriptor: | (~{E})-4-methylnon-4-enedial, NAD(+) hydrolase SARM1 | Authors: | Sporny, M, Guez-Haddad, J, Khazma, T, Yaron, A, Dessau, M, Mim, C, Isupov, M.N, Zalk, R, Hons, M, Opatowsky, Y. | Deposit date: | 2020-06-18 | Release date: | 2020-11-18 | Last modified: | 2022-11-09 | Method: | ELECTRON MICROSCOPY (2.88 Å) | Cite: | Structural basis for SARM1 inhibition and activation under energetic stress. Elife, 9, 2020
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5W0Q
| CREBBP Bromodomain in complex with Cpd17 (N,2,7-trimethyl-2,3-dihydro-4H-benzo[b][1,4]oxazine-4-carboxamide) | Descriptor: | (2R)-N,2,7-trimethyl-2,3-dihydro-4H-1,4-benzoxazine-4-carboxamide, CREB-binding protein, SULFATE ION | Authors: | Murray, J.M. | Deposit date: | 2017-05-31 | Release date: | 2018-03-07 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | GNE-781, A Highly Advanced Potent and Selective Bromodomain Inhibitor of Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP). J. Med. Chem., 60, 2017
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5W17
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7R6W
| SARS-CoV-2 spike receptor-binding domain (RBD) in complex with S2X35 Fab and S309 Fab | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, GLYCEROL, ... | Authors: | Snell, G, Czudnochowski, N, Hernandez, P, Nix, J.C, Croll, T.I, Corti, D, Cameroni, E, Pinto, D, Beltramello, M. | Deposit date: | 2021-06-23 | Release date: | 2021-07-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | SARS-CoV-2 RBD antibodies that maximize breadth and resistance to escape. Nature, 597, 2021
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5W1Y
| SETD8 in complex with a covalent inhibitor | Descriptor: | 2-(4-methylpiperazin-1-yl)-3-(phenylsulfanyl)naphthalene-1,4-dione, N-lysine methyltransferase KMT5A, UNKNOWN ATOM OR ION | Authors: | Tempel, W, Yu, W, Li, Y, Blum, G, Luo, M, Pittella-Silva, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Brown, P.J, Structural Genomics Consortium (SGC) | Deposit date: | 2017-06-05 | Release date: | 2017-06-21 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | SETD8 in complex with a covalent inhibitor to be published
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5VPS
| Crystal structure of an SDR from Burkholderia ambifaria in complex with NADPH with a TCEP adduct | Descriptor: | 1,2-ETHANEDIOL, Short-chain dehydrogenase/reductase SDR, [(4~{S})-3-aminocarbonyl-1-[(2~{R},3~{R},4~{S},5~{R})-5-[[[[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]piperidin-4-yl]-tris(3-hydroxy-3-oxopropyl)phosphanium | Authors: | Seattle Structural Genomics Center for Infectious Disease (SSGCID) | Deposit date: | 2017-05-05 | Release date: | 2017-05-24 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Cautionary Tale of Using Tris(alkyl)phosphine Reducing Agents with NAD+-Dependent Enzymes. Biochemistry, 2020
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5W22
| Crystal structure of human WT-KRAS in complex with GDP | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION | Authors: | Xu, S, Long, B, Boris, G, Ni, S, Kennedy, M.A. | Deposit date: | 2017-06-05 | Release date: | 2017-12-06 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.762 Å) | Cite: | Structural insight into the rearrangement of the switch I region in GTP-bound G12A K-Ras. Acta Crystallogr D Struct Biol, 73, 2017
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5W25
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5W2V
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5VRG
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5W3D
| The structure of kinesin-14 wild-type Ncd-ADP dimer | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Protein claret segregational | Authors: | Park, H.W, Ma, Z, Chacko, J, Jiang, S.M, Robinson, R.C, Endow, S.A. | Deposit date: | 2017-06-07 | Release date: | 2017-12-20 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.79 Å) | Cite: | Structural basis of small molecule ATPase inhibition of a human mitotic kinesin motor protein. Sci Rep, 7, 2017
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5VDB
| Crystal structure of a GNAT superfamily acetyltransferase PA4794 in complex with bisubstrate analog 3 | Descriptor: | (3R,5S,9R,26S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14,20-trioxo-26-({[(phenylacetyl)amino]acetyl}amino)-2,4,6-trioxa-18-thia-11,15,21-triaza-3,5-diphosphaheptacosan-27-oic acid 3,5-dioxide (non-preferred name), SULFATE ION, acetyltransferase PA4794 | Authors: | Majorek, K.A, Joachimiak, A, Minor, W, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2017-04-01 | Release date: | 2017-07-26 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Generating enzyme and radical-mediated bisubstrates as tools for investigating Gcn5-related N-acetyltransferases. FEBS Lett., 591, 2017
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5VDN
| 1.55 Angstrom Resolution Crystal Structure of Glutathione Reductase from Yersinia pestis in Complex with FAD | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, Glutathione oxidoreductase, ... | Authors: | Minasov, G, Shuvalova, L, Dubrovska, I, Cardona-Correa, A, Grimshaw, S, Kwon, K, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2017-04-03 | Release date: | 2017-04-19 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | 1.55 Angstrom Resolution Crystal Structure of Glutathione Reductase from Yersinia pestis in Complex with FAD. To Be Published
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1MKS
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5VSE
| Structure of human G9a SET-domain (EHMT2) in complex with inhibitor 17: N~2~-cyclopentyl-6,7-dimethoxy-N~2~-methyl-N~4~-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine | Descriptor: | Histone-lysine N-methyltransferase EHMT2, N~2~-cyclopentyl-6,7-dimethoxy-N~2~-methyl-N~4~-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine, S-ADENOSYLMETHIONINE, ... | Authors: | Babault, N, Xiong, Y, Liu, J, Jin, J. | Deposit date: | 2017-05-11 | Release date: | 2017-07-19 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structure-activity relationship studies of G9a-like protein (GLP) inhibitors. Bioorg. Med. Chem., 25, 2017
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5VG6
| Crystal structure of D-isomer specific 2-hydroxyacid dehydrogenase from Xanthobacter autotrophicus Py2 in complex with NADPH and MES. | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, D-isomer specific 2-hydroxyacid dehydrogenase NAD-binding, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Lipowska, J, Shabalin, I.G, Kutner, J, Gasiorowska, O.A, Almo, S.C, Minor, W, New York Structural Genomics Research Consortium (NYSGRC) | Deposit date: | 2017-04-10 | Release date: | 2017-04-26 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structure of D-isomer specific 2-hydroxyacid dehydrogenase from Xanthobacter autotrophicus Py2 in complex with NADPH and MES. to be published
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5VJL
| Crystal structure of H7 hemagglutinin mutant (V186K, K193T, G228S) from the influenza virus A/Shanghai/2/2013 (H7N9) with LSTc | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin HA1, Hemagglutinin HA2, ... | Authors: | Zhu, X, Wilson, I.A. | Deposit date: | 2017-04-19 | Release date: | 2017-05-24 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.597 Å) | Cite: | Three mutations switch H7N9 influenza to human-type receptor specificity. PLoS Pathog., 13, 2017
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5VR6
| Structure of Human Sts-1 histidine phosphatase domain with sulfate bound | Descriptor: | SULFATE ION, Ubiquitin-associated and SH3 domain-containing protein B | Authors: | Zhou, W, Yin, Y, Weinheimer, A.W, Kaur, N, Carpino, N, French, J.B. | Deposit date: | 2017-05-10 | Release date: | 2017-08-16 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Structural and Functional Characterization of the Histidine Phosphatase Domains of Human Sts-1 and Sts-2. Biochemistry, 56, 2017
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7LV6
| The structure of MalL mutant enzyme S536R from Bacillus subtilis | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, GLYCEROL, ... | Authors: | Hamill, C.J, Prentice, E.J, Bahl, C.D, Truebridge, I.S, Arcus, V.L. | Deposit date: | 2021-02-24 | Release date: | 2022-03-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Urea binding to guide rational design of mutations that influence enzyme dynamics To Be Published
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5VSD
| Structure of human GLP SET-domain (EHMT1) in complex with inhibitor 13 | Descriptor: | 1,4-DIETHYLENE DIOXIDE, 6,7-dimethoxy-N~2~-methyl-N~4~-(1-methylpiperidin-4-yl)-N~2~-propylquinazoline-2,4-diamine, GLYCEROL, ... | Authors: | Babault, N, Xiong, Y, Liu, J, Jin, J. | Deposit date: | 2017-05-11 | Release date: | 2017-07-12 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structure-activity relationship studies of G9a-like protein (GLP) inhibitors. Bioorg. Med. Chem., 25, 2017
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5VN2
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5VOH
| Crystal structure of engineered water-forming NADPH oxidase (TPNOX) bound to NADPH. The G159A, D177A, A178R, M179S, P184R mutant of LbNOX. | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Cracan, V, Grabarek, Z. | Deposit date: | 2017-05-02 | Release date: | 2017-08-02 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.302 Å) | Cite: | A genetically encoded tool for manipulation of NADP(+)/NADPH in living cells. Nat. Chem. Biol., 13, 2017
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5VP3
| Light-sensitive photoprotein | Descriptor: | CADMIUM ION, Mnemiopsin 1, NICKEL (II) ION, ... | Authors: | Gorman, M.A, Parker, M.W. | Deposit date: | 2017-05-04 | Release date: | 2018-05-09 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.151 Å) | Cite: | Reaction mechanism of the bioluminescent protein mnemiopsin1 revealed by X-ray crystallography and QM/MM simulations. J. Biol. Chem., 294, 2019
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5VP5
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