5DGI
 
 | | Crystal structure of the catalytic domain of human diphosphoinositol pentakisphosphate kinase 2 (PPIP5K2) in complex with ADP and 3,5-(PCP)2-IP4 | | Descriptor: | 1,2-ETHANEDIOL, 3,5-di-methylenebisphosphonate inositol tetrakisphosphate, ACETATE ION, ... | | Authors: | Wang, H, Shears, S.B. | | Deposit date: | 2015-08-27 | | Release date: | 2016-08-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Cellular Cations Control Conformational Switching of Inositol Pyrophosphate Analogues.
Chemistry, 22, 2016
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5VUZ
 | | Structure of human neuronal nitric oxide synthase heme domain in complex with 7-(((3-(Pyridin-3-yl)propyl)amino)methyl)quinolin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-(((3-(PYRIDIN-3-YL)PROPYL)AMINO)METHYL)QUINOLIN-2-, Nitric oxide synthase, ... | | Authors: | Huiying, L, Thomas, L.P. | | Deposit date: | 2017-05-19 | | Release date: | 2017-08-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Hydrophilic, Potent, and Selective 7-Substituted 2-Aminoquinolines as Improved Human Neuronal Nitric Oxide Synthase Inhibitors.
J. Med. Chem., 60, 2017
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5VVA
 | | Structure of bovine endothelial nitric oxide synthase heme domain in complex with 4-(2-(((2-Amino-4-methylquinolin-7-yl)methyl)amino)ethyl)-2-methylbenzonitrile | | Descriptor: | 4-(2-{[(2-amino-4-methylquinolin-7-yl)methyl]amino}ethyl)-2-methylbenzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, GLYCEROL, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2017-05-19 | | Release date: | 2017-08-16 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Hydrophilic, Potent, and Selective 7-Substituted 2-Aminoquinolines as Improved Human Neuronal Nitric Oxide Synthase Inhibitors.
J. Med. Chem., 60, 2017
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5VHV
 | | Pseudomonas fluorescens alkylpurine DNA glycosylase AlkC bound to DNA containing an oxocarbenium-intermediate analog | | Descriptor: | (2R,5R,13R,16R)-9-(hydroxymethyl)-9-{[(2R)-2-hydroxypropoxy]methyl}-5,13-dimethyl-4,7,11,14-tetraoxaheptadecane-2,16-diol, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DNA (5'-D(*AP*AP*GP*AP*CP*TP*TP*GP*GP*AP*C)-3'), ... | | Authors: | Shi, R, Eichman, B.F. | | Deposit date: | 2017-04-13 | | Release date: | 2017-10-25 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.799 Å) | | Cite: | Selective base excision repair of DNA damage by the non-base-flipping DNA glycosylase AlkC.
EMBO J., 37, 2018
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5VVN
 | | Structure of bovine endothelial nitric oxide synthase heme domain in complex with 4-(2-(((2-Aminoquinolin-7-yl)methyl)amino)ethyl)benzonitrile | | Descriptor: | 4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2017-05-19 | | Release date: | 2017-08-16 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Hydrophilic, Potent, and Selective 7-Substituted 2-Aminoquinolines as Improved Human Neuronal Nitric Oxide Synthase Inhibitors.
J. Med. Chem., 60, 2017
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6QRI
 | | Structure of rabbit G-actin in complex with chivosazole A | | Descriptor: | (2~{R},3~{R},5~{S},6~{E},8~{E},10~{Z},12~{S},13~{R},16~{Z},18~{E},20~{Z},22~{E},24~{R},25~{S},26~{E},28~{Z})-13-[(2~{S},3~{S},5~{S})-3,5-bis(oxidanyl)hexan-2-yl]-25-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxy-3-methoxy-2,12,22,24-tetramethyl-5-oxidanyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one, ADENOSINE-5'-TRIPHOSPHATE, Actin, ... | | Authors: | Schneider, S, Wang, S, Zahler, S. | | Deposit date: | 2019-02-19 | | Release date: | 2019-07-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Chivosazole A Modulates Protein-Protein Interactions of Actin.
J.Nat.Prod., 82, 2019
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4WO4
 | | The molecular bases of Delta/Alpha beta T cell-mediated antigen recognition. | | Descriptor: | (15Z)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]tetracos-15-enamide, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Pellicci, D.G, Uldrich, A.P, Le Nours, J, Ross, F, Chabrol, E, Eckle, S.B.G, de Boer, R, Lim, R.T, McPherson, K, Besra, G, Howell, A.R, Moretta, L, McCluskey, J, Heemskerk, M.H.M, Gras, S, Rossjohn, J, Godfrey, D.I. | | Deposit date: | 2014-10-15 | | Release date: | 2014-11-26 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The molecular bases of delta / alpha beta T cell-mediated antigen recognition.
J.Exp.Med., 211, 2014
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5VSQ
 | | ABA-mimicking ligand AMF2beta in complex with ABA receptor PYL2 and PP2C HAB1 | | Descriptor: | 1-(3,5-difluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide, Abscisic acid receptor PYL2, MAGNESIUM ION, ... | | Authors: | Cao, M.-J, Zhang, Y.-L, Liu, X, Huang, H, Zhou, X.E, Wang, W.-L, Zeng, A, Zhao, C.-Z, Si, T, Du, J.-M, Wu, W.-W, Wang, F.-X, Xu, H.X, Zhu, J.-K. | | Deposit date: | 2017-05-12 | | Release date: | 2017-11-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.618 Å) | | Cite: | Combining chemical and genetic approaches to increase drought resistance in plants.
Nat Commun, 8, 2017
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1MMQ
 | | MATRILYSIN COMPLEXED WITH HYDROXAMATE INHIBITOR | | Descriptor: | CALCIUM ION, MATRILYSIN, N4-HYDROXY-2-ISOBUTYL-N1-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YL)-SUCCINAMIDE, ... | | Authors: | Browner, M.F, Smith, W.W, Castelhano, A.L. | | Deposit date: | 1995-03-22 | | Release date: | 1996-04-03 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Matrilysin-inhibitor complexes: common themes among metalloproteases.
Biochemistry, 34, 1995
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5VUK
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-(((4-(Dimethylamino)benzyl)amino)methyl)quinolin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[({[4-(dimethylamino)phenyl]methyl}amino)methyl]quinolin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2017-05-19 | | Release date: | 2017-08-16 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Hydrophilic, Potent, and Selective 7-Substituted 2-Aminoquinolines as Improved Human Neuronal Nitric Oxide Synthase Inhibitors.
J. Med. Chem., 60, 2017
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5VUV
 | | Structure of human neuronal nitric oxide synthase heme domain in complex with 7-(((3-Fluorophenyl)amino)methyl)quinolin-2-amine Dihydrochloride | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-{[(3-fluorophenyl)amino]methyl}quinolin-2-amine, Nitric oxide synthase, ... | | Authors: | Huiying, L, Thomas, L.P. | | Deposit date: | 2017-05-19 | | Release date: | 2017-08-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.983 Å) | | Cite: | Hydrophilic, Potent, and Selective 7-Substituted 2-Aminoquinolines as Improved Human Neuronal Nitric Oxide Synthase Inhibitors.
J. Med. Chem., 60, 2017
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5VS5
 | | ABA-mimicking ligand AMF2alpha in complex with ABA receptor PYL2 and PP2C HAB1 | | Descriptor: | 1-(2,3-difluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide, Abscisic acid receptor PYL2, MAGNESIUM ION, ... | | Authors: | Cao, M.-J, Zhang, Y.-L, Liu, X, Huang, H, Zhou, X.E, Wang, W.-W, Zeng, A, Zhao, C.-Z, Si, T, Du, J.-M, Wu, W.-W, Wang, F.-X, Xu, H.E, Zhu, J.-K. | | Deposit date: | 2017-05-11 | | Release date: | 2017-11-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Combining chemical and genetic approaches to increase drought resistance in plants.
Nat Commun, 8, 2017
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7REE
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5VV7
 | | Structure of bovine endothelial nitric oxide synthase heme domain in complex with 7-(((3-(Pyridin-3-yl)propyl)amino)methyl)quinolin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-(((3-(PYRIDIN-3-YL)PROPYL)AMINO)METHYL)QUINOLIN-2-, GLYCEROL, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2017-05-19 | | Release date: | 2017-08-16 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Hydrophilic, Potent, and Selective 7-Substituted 2-Aminoquinolines as Improved Human Neuronal Nitric Oxide Synthase Inhibitors.
J. Med. Chem., 60, 2017
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6QUG
 | | GHK tagged MBP-Nup98(1-29) | | Descriptor: | COPPER (II) ION, Maltodextrin-binding protein,Nucleoporin, putative, ... | | Authors: | Huyton, T, Gorlich, D. | | Deposit date: | 2019-02-27 | | Release date: | 2020-05-27 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | The copper(II)-binding tripeptide GHK, a valuable crystallization and phasing tag for macromolecular crystallography.
Acta Crystallogr D Struct Biol, 76, 2020
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7RJE
 | | Complex III2 from Candida albicans, Inz-5 bound | | Descriptor: | 3-[2-fluoro-5-(trifluoromethyl)phenyl]-7-methyl-1-[(2-methyl-2H-tetrazol-5-yl)methyl]-1H-indazole, Cytochrome b, Cytochrome b-c1 complex subunit 2, ... | | Authors: | Di Trani, J.M, Rubinstein, J.L. | | Deposit date: | 2021-07-20 | | Release date: | 2021-09-15 | | Last modified: | 2022-01-19 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Rieske head domain dynamics and indazole-derivative inhibition of Candida albicans complex III.
Structure, 30, 2022
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1MTV
 | | FACTOR XA SPECIFIC INHIBITOR IN COMPLEX WITH BOVINE TRYPSIN | | Descriptor: | (+)-2-[4-[(-1-ACETIMIDOYL-4-PIPERIDINYL)OXY]-3-(7-AMIDINO-2-NAPHTHYL)PROPIONIC ACID, CALCIUM ION, TRYPSIN | | Authors: | Stubbs, M.T. | | Deposit date: | 1997-05-16 | | Release date: | 1997-11-12 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structures of factor Xa specific inhibitors in complex with trypsin: structural grounds for inhibition of factor Xa and selectivity against thrombin.
FEBS Lett., 375, 1995
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7YGL
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7RL2
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1N2N
 | | Crystal structure of cyanide complex of the oxygenase domain of inducible nitric oxide synthase. | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ARGININE, CYANIDE ION, ... | | Authors: | Fedorov, R, Ghosh, D.K, Schlichting, I. | | Deposit date: | 2002-10-23 | | Release date: | 2003-02-11 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structures of cyanide complexes of P450cam and the oxygenase domain of inducible nitric oxide synthase-structural models of the short-lived oxygen complexes
Arch.Biochem.Biophys., 409, 2003
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6DNZ
 | | Trypanosoma brucei PRMT1 enzyme-prozyme heterotetrameric complex with AdoHcy | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Arginine N-methyltransferase, putative, ... | | Authors: | Hashimoto, H, Kafkova, L, Jordan, K, Read, L.K, Debler, E.W. | | Deposit date: | 2018-06-08 | | Release date: | 2019-06-12 | | Last modified: | 2020-02-12 | | Method: | X-RAY DIFFRACTION (2.384 Å) | | Cite: | Structural Basis of Protein Arginine Methyltransferase Activation by a Catalytically Dead Homolog (Prozyme).
J.Mol.Biol., 432, 2020
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7RMT
 | | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-70 | | Descriptor: | 2-chloro-4-[4-(2,6-dioxo-1,2,5,6-tetrahydropyrimidine-4-carbonyl)piperazin-1-yl]benzaldehyde, 3C-like proteinase | | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | | Deposit date: | 2021-07-28 | | Release date: | 2021-11-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease.
J.Med.Chem., 64, 2021
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7RSJ
 | | Structure of the VPS34 kinase domain with compound 14 | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, N-{4-[(7R,8R)-4-oxo-7-(propan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]pyridin-2-yl}cyclopropanecarboxamide, ... | | Authors: | Hu, D.X, Patel, S, Chen, H, Wang, S, Staben, S, Dimitrova, Y.N, Wallweber, H.A, Lee, J.Y, Chan, G.K.Y, Sneeringer, C.J, Prangley, M.S, Moffat, J.G, Wu, C, Schutt, L.K, Salphati, L, Pang, J, McNamara, E, Huang, H, Chen, Y, Wang, Y, Zhao, W, Lim, J, Murthy, A, Siu, M. | | Deposit date: | 2021-08-11 | | Release date: | 2021-11-24 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.881 Å) | | Cite: | Structure-Based Design of Potent, Selective, and Orally Bioavailable VPS34 Kinase Inhibitors.
J.Med.Chem., 65, 2022
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6QPH
 | | Dunaliella minimal PSI complex | | Descriptor: | (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, (3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, ... | | Authors: | Klaiman, D, Caspy, I, Nelson, N. | | Deposit date: | 2019-02-14 | | Release date: | 2020-02-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Structure of a minimal photosystem I from the green alga Dunaliella salina.
Nat.Plants, 6, 2020
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7RPZ
 | | KRAS G12D in complex with MRTX-1133 | | Descriptor: | 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | | Authors: | Gunn, R.J, Thomas, N.C, Xiaolun, W, Lawson, J.D, Marx, M.A. | | Deposit date: | 2021-08-05 | | Release date: | 2021-12-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Identification of MRTX1133, a Noncovalent, Potent, and Selective KRAS G12D Inhibitor.
J.Med.Chem., 65, 2022
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