5U3B
 
 | | Pseudomonas aeruginosa LpxC in complex with NVS-LPXC-01 | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(but-2-yn-1-yl)oxy]benzamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ... | | Authors: | Sprague, E.R. | | Deposit date: | 2016-12-01 | | Release date: | 2017-06-07 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design, Synthesis, and Properties of a Potent Inhibitor of Pseudomonas aeruginosa Deacetylase LpxC.
J. Med. Chem., 60, 2017
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4Y7B
 | | Factor Xa complex with GTC000441 | | Descriptor: | 6-chloro-N-{(3S)-1-[(2S)-1-{(1R,5S)-7-[2-(methylamino)ethyl]-3,7-diazabicyclo[3.3.1]non-3-yl}-1-oxopropan-2-yl]-2-oxopy rrolidin-3-yl}naphthalene-2-sulfonamide, CALCIUM ION, Coagulation factor X | | Authors: | Convery, M.A, Young, R.J, Senger, S, Hamblin, J.N, Chan, C, Toomey, J.R, Watson, N.S. | | Deposit date: | 2015-02-13 | | Release date: | 2015-09-30 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Factor Xa complex with GTC000441
to be published
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3IHU
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6UKB
 | | Crystal structure of human GAC in complex with inhibitor UPGL00012 | | Descriptor: | Glutaminase kidney isoform, mitochondrial, N-[5-(4-{[5-(acetylamino)-1,3,4-thiadiazol-2-yl]oxy}piperidin-1-yl)-1,3,4-thiadiazol-2-yl]acetamide | | Authors: | Huang, Q, Cerione, R.A. | | Deposit date: | 2019-10-04 | | Release date: | 2020-10-07 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Crystal structure of human GAC in complex with inhibitor UPGL00020
To Be Published
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4YC9
 | | Crystal structure of TRIM24 PHD-bromodomain complexed with N-(6-{3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy}-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-3,4-dimethoxybenzene-1-sulfonamide (8i) | | Descriptor: | GLYCEROL, N-(6-{3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy}-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-3,4-dimethoxybenzenesulfonamide, Transcription intermediary factor 1-alpha, ... | | Authors: | Poncet-Montange, G, Palmer, W, Jones, P. | | Deposit date: | 2015-02-19 | | Release date: | 2015-06-24 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Structure-Guided Design of IACS-9571, a Selective High-Affinity Dual TRIM24-BRPF1 Bromodomain Inhibitor.
J.Med.Chem., 59, 2016
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6DXZ
 | | Rabbit N-acylethanolamine-hydrolyzing acid amidase (NAAA) in complex with non-covalent benzothiazole-piperazine inhibitor ARN19702, in presence of Triton X-100 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-{2-[4-(1,1,3,3-TETRAMETHYLBUTYL)PHENOXY]ETHOXY}ETHANOL, 4-(2,4,4-trimethylpentan-2-yl)phenol, ... | | Authors: | Gorelik, A, Gebai, A, Illes, K, Piomelli, D, Nagar, B. | | Deposit date: | 2018-07-01 | | Release date: | 2018-09-26 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Molecular mechanism of activation of the immunoregulatory amidase NAAA.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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4J5A
 | | Human Cyclophilin D Complexed with an Inhibitor | | Descriptor: | 1-(4-aminobenzyl)-3-{2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}urea, DIMETHYL SULFOXIDE, Peptidyl-prolyl cis-trans isomerase F, ... | | Authors: | Gelin, M, Colliandre, L, Bessin, Y, Guichou, J.F. | | Deposit date: | 2013-02-08 | | Release date: | 2014-02-19 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Rationnal Design of small-molecule inhibitors of human Cyclophilins and HCV replication.
to be published
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7GA2
 | | PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with POB0008 | | Descriptor: | 1,2-ETHANEDIOL, PHOSPHATE ION, Serine protease NS3, ... | | Authors: | Godoy, A.S, Noske, G.D, Fairhead, M, Lithgo, R.M, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Marples, P.G, Ni, X, Tomlinson, C.W.E, Wild, C, Mesquita, N.C.M.R, Oliva, G, Fearon, D, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-07-03 | | Release date: | 2023-07-26 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.034 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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2VWY
 | | ephB4 kinase domain inhibitor complex | | Descriptor: | EPHRIN TYPE-B RECEPTOR 4, MAGNESIUM ION, N'-(5-chloro-1,3-benzodioxol-4-yl)-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine | | Authors: | Read, J, Brassington, C.A, Green, I, McCall, E.J, Valentine, A.L, Barratt, D, Leach, A.G, Kettle, J.G. | | Deposit date: | 2008-06-30 | | Release date: | 2008-10-28 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Inhibitors of the Tyrosine Kinase Ephb4. Part 2: Structure-Based Discovery and Optimisation of 3,5-Bis Substituted Anilinopyrimidines.
Bioorg.Med.Chem.Lett., 18, 2008
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7G9M
 | | PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z44584886 | | Descriptor: | 1,2-ETHANEDIOL, PHOSPHATE ION, Serine protease NS3, ... | | Authors: | Godoy, A.S, Noske, G.D, Fairhead, M, Lithgo, R.M, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Marples, P.G, Ni, X, Tomlinson, C.W.E, Wild, C, Mesquita, N.C.M.R, Oliva, G, Fearon, D, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-07-03 | | Release date: | 2023-07-26 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.541 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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4J64
 | | Crystal structure of Ribonuclease A soaked in 40% Dioxane: One of twelve in MSCS set | | Descriptor: | 1,4-DIETHYLENE DIOXIDE, Ribonuclease pancreatic, SULFATE ION | | Authors: | Kearney, B.M, Dechene, M, Swartz, P.D, Mattos, C. | | Deposit date: | 2013-02-11 | | Release date: | 2014-01-22 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (1.781 Å) | | Cite: | DRoP: A program for analysis of water structure on protein surfaces
to be published
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6FE3
 | | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-1439 | | Descriptor: | 1-(2-{4-[(4aS,8aR)-4-[3,4-bis(difluoromethoxy)phenyl]-1-oxo-1,2,4a,5,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl}-2-oxoethyl)-4,4-dimethylpiperidine-2,6-dione, FORMIC ACID, GLYCEROL, ... | | Authors: | Singh, A.K, Brown, D.G. | | Deposit date: | 2017-12-28 | | Release date: | 2019-04-10 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | TbrPDEB1 structure with inhibitor NPD-1439
To be published
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1TA1
 | | H141C mutant of rat liver arginase I | | Descriptor: | Arginase 1, GLYCEROL, MANGANESE (II) ION | | Authors: | Cama, E, Cox, J.D, Ash, D.E, Christianson, D.W. | | Deposit date: | 2004-05-19 | | Release date: | 2005-08-16 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Probing the role of the hyper-reactive histidine residue of arginase.
Arch.Biochem.Biophys., 444, 2005
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6BMU
 | | Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitors SHP099 and SHP244 | | Descriptor: | 4-[(2-chlorophenyl)methyl]-1-(2-hydroxy-3-methoxyphenyl)[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one, 6-(4-azanyl-4-methyl-piperidin-1-yl)-3-[2,3-bis(chloranyl)phenyl]pyrazin-2-amine, GLYCEROL, ... | | Authors: | Stams, T, Fodor, M. | | Deposit date: | 2017-11-15 | | Release date: | 2018-01-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Dual Allosteric Inhibition of SHP2 Phosphatase.
ACS Chem. Biol., 13, 2018
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4J7B
 | | Crystal structure of polo-like kinase 1 | | Descriptor: | 205 kDa microtubule-associated protein, Polo-like kinase | | Authors: | Xu, J, Shen, C, Quan, J, Wang, T. | | Deposit date: | 2013-02-13 | | Release date: | 2013-07-24 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural basis for the inhibition of Polo-like kinase 1
Nat.Struct.Mol.Biol., 20, 2013
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4FD7
 | | Crystal structure of insect putative arylalkylamine N-Acetyltransferase 7 from the yellow fever mosquito Aedes aegypt | | Descriptor: | 1,2-ETHANEDIOL, IODIDE ION, SULFATE ION, ... | | Authors: | Han, Q, Robinson, R, Li, J. | | Deposit date: | 2012-05-26 | | Release date: | 2012-06-27 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Evolution of insect arylalkylamine N-acetyltransferases: structural evidence from the yellow fever mosquito, Aedes aegypti.
Proc.Natl.Acad.Sci.USA, 109, 2012
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4FDT
 | | Crystal Structure of a Multiple Inositol Polyphosphate Phosphatase | | Descriptor: | 1,2-ETHANEDIOL, PHOSPHATE ION, Putative multiple inositol polyphosphate histidine phosphatase 1 | | Authors: | Li, A.W.H, Hemmings, A.M. | | Deposit date: | 2012-05-29 | | Release date: | 2014-01-29 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | A Bacterial Homolog of a Eukaryotic Inositol Phosphate Signaling Enzyme Mediates Cross-kingdom Dialog in the Mammalian Gut.
Cell Rep, 6, 2014
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4FFC
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2W1Q
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3K7F
 | | Crystal Structure Analysis of a Phenhexyl/Oxazole/Carboxypyridine alpha-Ketoheterocycle Inhibitor Bound to a Humanized Variant of Fatty Acid Amide Hydrolase' | | Descriptor: | 6-[2-(7-phenylheptanoyl)-1,3-oxazol-5-yl]pyridine-2-carboxylic acid, CHLORIDE ION, Fatty-acid amide hydrolase 1, ... | | Authors: | Mileni, M, Stevens, R.C, Boger, D.L. | | Deposit date: | 2009-10-13 | | Release date: | 2009-12-01 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | X-ray crystallographic analysis of alpha-ketoheterocycle inhibitors bound to a humanized variant of fatty acid amide hydrolase.
J.Med.Chem., 53, 2010
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3WV3
 | | Crystal structure of the catalytic domain of MMP-13 complexed with N-(3-methoxybenzyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-2-carboxamide | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, Collagenase 3, ... | | Authors: | Oki, H, Tanaka, Y. | | Deposit date: | 2014-05-12 | | Release date: | 2014-09-24 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Thieno[2,3-d]pyrimidine-2-carboxamides bearing a carboxybenzene group at 5-position: highly potent, selective, and orally available MMP-13 inhibitors interacting with the S1′′ binding site.
Bioorg.Med.Chem., 22, 2014
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7YDX
 | | Crystal structure of human RIPK1 kinase domain in complex with compound RI-962 | | Descriptor: | 1-methyl-5-[2-(2-methylpropanoylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-N-[(1S)-1-phenylethyl]indole-3-carboxamide, IODIDE ION, Receptor-interacting serine/threonine-protein kinase 1 | | Authors: | Zhang, L, Wang, Y, Li, Y, Wu, C, Luo, X, Wang, T, Lei, J, Yang, S. | | Deposit date: | 2022-07-04 | | Release date: | 2023-04-19 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.642 Å) | | Cite: | Generative deep learning enables the discovery of a potent and selective RIPK1 inhibitor.
Nat Commun, 13, 2022
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7B2O
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1SXK
 | | Crystal Structure of a complex formed between phospholipase A2 and a non-specific anti-inflammatory amino salicylic acid at 1.2 A resolution | | Descriptor: | 2-HYDROXY-4-AMINOBENZOIC ACID, Phospholipase A2 VRV-PL-VIIIa, SULFATE ION | | Authors: | Singh, N, Bilgrami, S, Kaur, P, Sharma, S, Singh, T.P. | | Deposit date: | 2004-03-31 | | Release date: | 2004-04-13 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.21 Å) | | Cite: | Crystal Structure of a complex formed between phospholipase A2 and a non-specific anti-inflammatory amino salicylic acid at 1.2 A resolution
To be Published
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4F98
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