5Z9Q
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![BU of 5z9q by Molmil](/molmil-images/mine/5z9q) | Bacterial GyrB ATPase domain in complex with a chemical fragment | Descriptor: | 1H-benzimidazol-2-amine, 5-phenyl-1H-pyrazol-3-amine, DNA gyrase subunit B, ... | Authors: | Huang, X, Zhou, H. | Deposit date: | 2018-02-04 | Release date: | 2018-12-12 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Identification of an auxiliary druggable pocket in the DNA gyrase ATPase domain using fragment probes Medchemcomm, 9, 2018
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1DJI
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![BU of 1dji by Molmil](/molmil-images/mine/1dji) | PHOSPHOINOSITIDE-SPECIFIC PHOSPHOLIPASE C-DELTA1 FROM RAT COMPLEXED WITH CALCIUM | Descriptor: | ACETATE ION, CALCIUM ION, PHOSPHOINOSITIDE-SPECIFIC PHOSPHOLIPASE C, ... | Authors: | Essen, L.-O, Perisic, O, Williams, R.L. | Deposit date: | 1996-09-25 | Release date: | 1997-07-07 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | A ternary metal binding site in the C2 domain of phosphoinositide-specific phospholipase C-delta1. Biochemistry, 36, 1997
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6KH3
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![BU of 6kh3 by Molmil](/molmil-images/mine/6kh3) | Design and crystal structure of protein MOFs with ferritin nanocages as linkers and nickel clusters as nodes | Descriptor: | FE (III) ION, Ferritin, NICKEL (II) ION | Authors: | Gu, C, Chen, H, Wang, Y, Zhang, T, Wang, H, Zhao, G. | Deposit date: | 2019-07-12 | Release date: | 2020-01-29 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural Insight into Binary Protein Metal-Organic Frameworks with Ferritin Nanocages as Linkers and Nickel Clusters as Nodes. Chemistry, 26, 2020
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4ZJR
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![BU of 4zjr by Molmil](/molmil-images/mine/4zjr) | RORgamma in complex with inverse agonist 48 | Descriptor: | 6-chloro-4'-[(2-chloro-6-fluorobenzoyl)(methyl)amino]-3'-(2,2,2-trifluoroethoxy)biphenyl-3-carboxamide, Nuclear receptor ROR-gamma | Authors: | Marcotte, D.J. | Deposit date: | 2015-04-29 | Release date: | 2015-06-17 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.702 Å) | Cite: | Discovery of biaryl carboxylamides as potent ROR gamma inverse agonists. Bioorg.Med.Chem.Lett., 25, 2015
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5Z9B
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![BU of 5z9b by Molmil](/molmil-images/mine/5z9b) | Bacterial GyrB ATPase domain in complex with (3,4-dichlorophenyl)hydrazine | Descriptor: | (3,4-dichlorophenyl)hydrazine, 1H-benzimidazol-2-amine, DNA gyrase subunit B, ... | Authors: | Huang, X, Zhou, H. | Deposit date: | 2018-02-02 | Release date: | 2018-12-12 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Identification of an auxiliary druggable pocket in the DNA gyrase ATPase domain using fragment probes Medchemcomm, 9, 2018
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5Z9M
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![BU of 5z9m by Molmil](/molmil-images/mine/5z9m) | |
5HEG
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![BU of 5heg by Molmil](/molmil-images/mine/5heg) | |
5ZSX
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![BU of 5zsx by Molmil](/molmil-images/mine/5zsx) | Catechol 2,3-dioxygenase with 3-fluorocatechol from Diaphorobacter sp DS2 | Descriptor: | 1,2-ETHANEDIOL, 3-FLUOROBENZENE-1,2-DIOL, CALCIUM ION, ... | Authors: | Mishra, K, Arya, C.K, Subramanian, R, Ramanathan, G. | Deposit date: | 2018-04-30 | Release date: | 2019-06-12 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Catechol 2,3-dioxygenase with 3-fluorocatechol from Diaphorobacter sp DS2. To Be Published
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5W2Q
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![BU of 5w2q by Molmil](/molmil-images/mine/5w2q) | Crystal structure of Mycobacterium tuberculosis KasA in complex with 6U5 | Descriptor: | 3,3',3''-phosphanetriyltripropanoic acid, 3-oxoacyl-[acyl-carrier-protein] synthase 1, GLYCEROL, ... | Authors: | Capodagli, G.C, Neiditch, M.B. | Deposit date: | 2017-06-06 | Release date: | 2018-12-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Synergistic Lethality of a Binary Inhibitor of Mycobacterium tuberculosis KasA. MBio, 9, 2018
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5W2S
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5HRI
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![BU of 5hri by Molmil](/molmil-images/mine/5hri) | The crystal structure of AsfvPolX:DNA1 binary complex | Descriptor: | 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, DNA (5'-D(*CP*GP*TP*TP*CP*TP*AP*TP*CP*TP*GP*TP*AP*CP*TP*CP*AP*C)-3', DNA (5'-D(*GP*TP*GP*AP*GP*TP*AP*CP*A)-3'), ... | Authors: | Chen, Y.Q, Zhang, J, Gan, J.H. | Deposit date: | 2016-01-23 | Release date: | 2017-01-18 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The crystal structure of AsfvPolX: 1nt-gap(P) DNA1: dGTP ternary complex. To Be Published
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5UNW
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![BU of 5unw by Molmil](/molmil-images/mine/5unw) | Structure of rat neuronal nitric oxide synthase heme domain in complex with 3-[2-(2-amino-4-methylquinolin-7-yl)ethyl]-5-((methylamino)methyl)benzonitrile | Descriptor: | 3-[2-(2-amino-4-methylquinolin-7-yl)ethyl]-5-[(methylamino)methyl]benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2017-01-31 | Release date: | 2017-05-03 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.044 Å) | Cite: | Nitrile in the Hole: Discovery of a Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors. J. Med. Chem., 60, 2017
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5FWS
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![BU of 5fws by Molmil](/molmil-images/mine/5fws) | Wnt modulator Kremen crystal form I at 1.90A | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, KREMEN PROTEIN 1, ... | Authors: | Zebisch, M, Jackson, V.A, Jones, E.Y. | Deposit date: | 2016-02-21 | Release date: | 2016-07-20 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure of the Dual-Mode Wnt Regulator Kremen1 and Insight Into Ternary Complex Formation with Lrp6 and Dickkopf Structure, 24, 2016
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5UO8
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![BU of 5uo8 by Molmil](/molmil-images/mine/5uo8) | Structure of human endothelial nitric oxide synthase heme domain in complex with 3-[(2-aminoquinolin-7-yl)methoxy]-5-((methylamino)methyl)benzonitrile | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-[(2-aminoquinolin-7-yl)methoxy]-5-[(methylamino)methyl]benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, ... | Authors: | Chreifi, G, Li, H, Poulos, T.L. | Deposit date: | 2017-01-31 | Release date: | 2017-05-03 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Nitrile in the Hole: Discovery of a Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors. J. Med. Chem., 60, 2017
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5UXO
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![BU of 5uxo by Molmil](/molmil-images/mine/5uxo) | Type II DAH7PS from Pseudomonas aeruginosa | Descriptor: | ACETATE ION, CHLORIDE ION, COBALT (II) ION, ... | Authors: | Sterritt, O.W, Jameson, G.B, Parker, E.J. | Deposit date: | 2017-02-23 | Release date: | 2018-02-28 | Last modified: | 2019-11-20 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | A Pseudoisostructural Type II DAH7PS Enzyme from Pseudomonas aeruginosa: Alternative Evolutionary Strategies to Control Shikimate Pathway Flux. Biochemistry, 57, 2018
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5ZZ2
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![BU of 5zz2 by Molmil](/molmil-images/mine/5zz2) | Crystal structure of PDE5 in complex with inhibitor LW1634 | Descriptor: | 3-[(2H-1,3-benzodioxol-5-yl)methyl]-8-fluoro-1-(1,3-thiazol-2-yl)[1]benzopyrano[2,3-c]pyrrol-9(2H)-one, MAGNESIUM ION, SULFATE ION, ... | Authors: | Wu, D, Huang, Y.D, Huang, Y.Y, Luo, H.B. | Deposit date: | 2018-05-29 | Release date: | 2018-09-19 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Optimization of Chromeno[2,3- c]pyrrol-9(2 H)-ones as Highly Potent, Selective, and Orally Bioavailable PDE5 Inhibitors: Structure-Activity Relationship, X-ray Crystal Structure, and Pharmacodynamic Effect on Pulmonary Arterial Hypertension. J. Med. Chem., 61, 2018
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5ZSZ
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![BU of 5zsz by Molmil](/molmil-images/mine/5zsz) | Catechol 2,3-dioxygenase (C23O64) from Diaphorobacter sp DS2 | Descriptor: | CALCIUM ION, Catechol 2,3-dioxygenase, Extradiol ring cleavage protein, ... | Authors: | Mishra, K, Arya, C.K, Subramanian, R, Ramanathan, G. | Deposit date: | 2018-04-30 | Release date: | 2019-05-22 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Catechol 2,3-dioxygenase (C23O64) from Diaphorobacter sp DS2 To Be Published
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5HEW
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![BU of 5hew by Molmil](/molmil-images/mine/5hew) | Pentameric ligand-gated ion channel ELIC mutant T28D | Descriptor: | Gamma-aminobutyric-acid receptor subunit beta-1 | Authors: | Engeler, S, Dutzler, R. | Deposit date: | 2016-01-06 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (4.5 Å) | Cite: | Signal Transduction at the Domain Interface of Prokaryotic Pentameric Ligand-Gated Ion Channels. Plos Biol., 14, 2016
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4JHP
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![BU of 4jhp by Molmil](/molmil-images/mine/4jhp) | The crystal structure of the RPGR RCC1-like domain in complex with PDE6D | Descriptor: | Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta, X-linked retinitis pigmentosa GTPase regulator | Authors: | Waetzlich, D, Vetter, I, Wittinghofer, A, Ismail, S. | Deposit date: | 2013-03-05 | Release date: | 2013-04-17 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The interplay between RPGR, PDE-delta and Arl2/3 regulate the ciliary targeting of farnesylated cargo. Embo Rep., 14, 2013
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4C5D
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![BU of 4c5d by Molmil](/molmil-images/mine/4c5d) | Crystal structure of Bcl-xL in complex with benzoylurea compound (42) | Descriptor: | (R)-3-(4-BROMOBENZYLTHIO)-2-(3-(3-((2,4-DIFLUOROPHENYL)ETHYNYL)BENZOYL)-3-PROPYLUREIDO)PROPANOIC ACID, 1,2-ETHANEDIOL, BCL-2-LIKE PROTEIN 1, ... | Authors: | Roy, M.J, Brady, R.M, Lessene, G, Colman, P.M, Czabotar, P.E. | Deposit date: | 2013-09-11 | Release date: | 2014-02-05 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | De-Novo Designed Library of Benzoylureas as Inhibitors of Bcl-Xl: Synthesis, Structural and Biochemical Characterization. J.Med.Chem., 57, 2014
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1OQK
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![BU of 1oqk by Molmil](/molmil-images/mine/1oqk) | Structure of Mth11: A homologue of human RNase P protein Rpp29 | Descriptor: | conserved protein MTH11 | Authors: | Boomershine, W.P, McElroy, C.A, Tsai, H, Gopalan, V, Foster, M.P. | Deposit date: | 2003-03-10 | Release date: | 2004-01-13 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Structure of Mth11/Mth Rpp29, an essential protein subunit of archaeal and eukaryotic RNase P. Proc.Natl.Acad.Sci.Usa, 100, 2003
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2N7E
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![BU of 2n7e by Molmil](/molmil-images/mine/2n7e) | |
1W0C
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![BU of 1w0c by Molmil](/molmil-images/mine/1w0c) | Inhibition of Leishmania major pteridine reductase (PTR1) by 2,4,6-triaminoquinazoline; structure of the NADP ternary complex. | Descriptor: | 2,4,6-TRIAMINOQUINAZOLINE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, PTERIDINE REDUCTASE | Authors: | Mcluskey, K, Gibellini, F, Carvalho, P, Avery, M, Hunter, W. | Deposit date: | 2004-06-02 | Release date: | 2004-09-30 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Inhibition of Leishmania Major Pteridine Reductase by 2,4,6-Triaminoquinazoline: Structure of the Nadph Ternary Complex Acta Crystallogr.,Sect.D, 60, 2004
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7RBX
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![BU of 7rbx by Molmil](/molmil-images/mine/7rbx) | Crystal structure of isocitrate lyase and phosphorylmutase:isocitrate lyase from Brucella melitensis biovar Abortus 2308 bound to itaconic acid | Descriptor: | 1,2-ETHANEDIOL, 2-methylidenebutanedioic acid, Isocitrase, ... | Authors: | Seattle Structural Genomics Center for Infectious Disease, Edwards, T.E, Abendroth, J, Seattle Structural Genomics Center for Infectious Disease (SSGCID) | Deposit date: | 2021-07-06 | Release date: | 2021-10-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Aconitate decarboxylase 1 participates in the control of pulmonary Brucella infection in mice. Plos Pathog., 17, 2021
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1JW0
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![BU of 1jw0 by Molmil](/molmil-images/mine/1jw0) | Structure of cephalosporin acylase in complex with glutarate | Descriptor: | GLUTARIC ACID, cephalosporin acylase alpha chain, cephalosporin acylase beta chain | Authors: | Kim, Y, Hol, W.G.J. | Deposit date: | 2001-09-01 | Release date: | 2002-09-01 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure of cephalosporin acylase in complex with glutaryl-7-aminocephalosporanic acid and glutarate: insight into the basis of its substrate specificity CHEM.BIOL., 8, 2001
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