6AV6
| Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(3-Fluoro-5-(3-(methylamino)propyl)phenethyl)-4-methylpyridin-2-amine | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 6-(2-{3-fluoro-5-[3-(methylamino)propyl]phenyl}ethyl)-4-methylpyridin-2-amine, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2017-09-01 | Release date: | 2018-07-11 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Improvement of Cell Permeability of Human Neuronal Nitric Oxide Synthase Inhibitors Using Potent and Selective 2-Aminopyridine-Based Scaffolds with a Fluorobenzene Linker. J. Med. Chem., 60, 2017
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8PH0
| Crystal structure of the metallo-beta-lactamase VIM1 with 3637 | Descriptor: | 7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(2-oxidanylidene-1,3-dihydroindol-5-yl)-1~{H}-indole-2-carboxylic acid, Beta-lactamase VIM-1, ZINC ION | Authors: | Calvopina, K, Brem, J, Farley, A.J.M, Allen, M.D, Schofield, C.J. | Deposit date: | 2023-06-18 | Release date: | 2024-07-10 | Method: | X-RAY DIFFRACTION (1.36 Å) | Cite: | Crystal structure of the metallo-beta-lactamase VIM1 with 3637 To Be Published
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6XA8
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8PG5
| Crystal structure of the metallo-beta-lactamase VIM1 with 2731 | Descriptor: | 3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-7-[(1~{S})-1-(piperidin-4-ylmethoxy)ethyl]-1~{H}-indole-2-carboxylic acid, Beta-lactamase VIM-1, ZINC ION | Authors: | Calvopina, K, Brem, J, Farley, A.J.M, Allen, M.D, Schofield, C.J. | Deposit date: | 2023-06-18 | Release date: | 2024-07-10 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Crystal structure of the metallo-beta-lactamase VIM1 with 2731 To Be Published
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6AW5
| 1.90A resolution structure of catechol O-methyltransferase (COMT) L136M (hexagonal form) from Nannospalax galili | Descriptor: | CHLORIDE ION, Catechol O-methyltransferase, GLYCEROL, ... | Authors: | Lovell, S, Mehzabeen, N, Battaile, K.P, Deng, Y, Hanzlik, R.P, Shams, I, Moskovitz, J. | Deposit date: | 2017-09-05 | Release date: | 2018-09-12 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structure of the catechol-o-methyl transferase (COMT) enzyme of the subterranean mole rat (Spalax) and the effect of L136M substitution To be published
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5ERL
| Crystal structure of the epimerase SnoN in complex with Ni2+, succinate and nogalamycin RO | Descriptor: | NICKEL (II) ION, Nogalamycin RO, SUCCINIC ACID, ... | Authors: | Selvaraj, B, Lindqvist, Y, Siitonen, V, Metsa-Ketela, M, Schneider, G. | Deposit date: | 2015-11-14 | Release date: | 2016-05-11 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Divergent non-heme iron enzymes in the nogalamycin biosynthetic pathway. Proc.Natl.Acad.Sci.USA, 113, 2016
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5TFT
| Structure of cytochrome P450 2D6 (CYP2D6) BACE1 inhibitor complex | Descriptor: | (4S)-4-[2,4-difluoro-5-({[1-(trifluoromethyl)cyclopropyl]amino}methyl)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine, Cytochrome P450 2D6, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Hsu, M.H, Johnson, E.F. | Deposit date: | 2016-09-26 | Release date: | 2017-01-11 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.71 Å) | Cite: | Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality. J. Med. Chem., 60, 2017
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7JW8
| Crystal structure of SARS-CoV-2 3CL protease in complex with compound 4 in space group P1 | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3C-like proteinase, ethyl (4R)-4-[[(2S)-4-methyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pentanoate | Authors: | Iketani, S, Forouhar, F, Liu, H, Hong, S.J, Lin, F.-Y, Nair, M.S, Zask, A, Xing, L, Stockwell, B.R, Chavez, A, Ho, D.D. | Deposit date: | 2020-08-25 | Release date: | 2021-03-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Lead compounds for the development of SARS-CoV-2 3CL protease inhibitors. Nat Commun, 12, 2021
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8PG7
| Crystal structure of the metallo-beta-lactamase VIM1 with 2755 | Descriptor: | 7-[(1~{S})-1-[3-(4-azanylbutyl)-2,5-bis(oxidanylidene)imidazolidin-1-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid, Beta-lactamase VIM-1, ZINC ION | Authors: | Calvopina, K, Brem, J, Farley, A.J.M, Allen, M.D, Schofield, C.J. | Deposit date: | 2023-06-18 | Release date: | 2024-07-10 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Crystal structure of the metallo-beta-lactamase VIM1 with 2755 To Be Published
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6XNT
| Crystal structure of I91A mutant of human CEACAM1 | Descriptor: | Carcinoembryonic antigen-related cell adhesion molecule 1, octyl beta-D-glucopyranoside | Authors: | Gandhi, A.K, Kim, W.M, Sun, Z.-Y, Huang, Y.H, Bonsor, D, Petsko, G.A, Kuchroo, V, Blumberg, R.S. | Deposit date: | 2020-07-04 | Release date: | 2021-03-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Structural basis of the dynamic human CEACAM1 monomer-dimer equilibrium. Commun Biol, 4, 2021
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6XA6
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6PAN
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8PJZ
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6AXW
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5TGJ
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7JSU
| Crystal structure of SARS-CoV-2 3CL protease in complex with GC376 | Descriptor: | 3C-like proteinase, N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide, PHOSPHATE ION | Authors: | Iketani, S, Forouhar, F, Liu, H, Hong, S.J, Lin, F.-Y, Nair, M.S, Zask, A, Xing, L, Stockwell, B.R, Chavez, A, Ho, D.D. | Deposit date: | 2020-08-16 | Release date: | 2021-03-10 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Lead compounds for the development of SARS-CoV-2 3CL protease inhibitors. Nat Commun, 12, 2021
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8PGW
| Crystal structure of the metallo-beta-lactamase VIM1 with 3460 | Descriptor: | 7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(5-methoxy-6-oxidanyl-pyridin-3-yl)-1~{H}-indole-2-carboxylic acid, Beta-lactamase VIM-1, ZINC ION | Authors: | Calvopina, K, Brem, J, Farley, A.J.M, Allen, M.D, Schofield, C.J. | Deposit date: | 2023-06-18 | Release date: | 2024-07-10 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Crystal structure of the metallo-beta-lactamase VIM1 with 3460 To Be Published
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7PD9
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6EJ7
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8PJL
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6XA7
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5ESF
| Saccharomyces cerevisiae CYP51 (Lanosterol 14-alpha demethylase) G73E mutant complexed with fluconazole | Descriptor: | 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL, Lanosterol 14-alpha demethylase, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Sagatova, A, Keniya, M.V, Wilson, R.K, Sabherwal, M, Tyndall, J.D.A, Monk, B.C. | Deposit date: | 2015-11-16 | Release date: | 2016-11-23 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Impact of Homologous Resistance Mutations from Pathogenic Yeast on Saccharomyces cerevisiae Lanosterol 14 alpha-Demethylase. Antimicrob.Agents Chemother., 62, 2018
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7ZHB
| Catalytic domain of UDP-Glucose Glycoprotein Glucosyltransferase from Chaetomium thermophilum in complex with UDP-glucose (conformation 2) | Descriptor: | 1,3-PROPANDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Roversi, P, Zitzmann, N, Bayo, Y, Le Cornu, J.D. | Deposit date: | 2022-04-06 | Release date: | 2022-04-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | A quinolin-8-ol sub-millimolar inhibitor of UGGT, the ER glycoprotein quality control checkpoint To Be Published
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6EHJ
| Human N-myristoyltransferase (NMT1) with Myristoyl-CoA and peptide bound | Descriptor: | ASPARAGINE, COENZYME A, GLYCEROL, ... | Authors: | Perez-Dorado, I, Ritzefeld, M, Tate, E.W. | Deposit date: | 2017-09-13 | Release date: | 2019-03-27 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | High-resolution snapshots of human N-myristoyltransferase in action illuminate a mechanism promoting N-terminal Lys and Gly myristoylation. Nat Commun, 11, 2020
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7PPS
| apo FabB from Pseudomonas aeruginosa with single point mutation C161A | Descriptor: | 1,2-ETHANEDIOL, 3-oxoacyl-[acyl-carrier-protein] synthase 1, CHLORIDE ION, ... | Authors: | Georgiou, C, Brenk, R, Yadrykhinsky, V. | Deposit date: | 2021-09-15 | Release date: | 2021-10-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Crystal structure of Pseudomonas aeruginosa FabB C161A, a template for structure-based design for new antibiotics. F1000Res, 10, 2021
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