4URM
 
 | | Crystal Structure of Staph GyraseB 24kDa in complex with Kibdelomycin | | Descriptor: | (1R,4aS,5S,6S,8aR)-5-{[(5S)-1-(3-O-acetyl-4-O-carbamoyl-6-deoxy-2-O-methyl-alpha-L-talopyranosyl)-4-hydroxy-2-oxo-5-(propan-2-yl)-2,5-dihydro-1H-pyrrol-3-yl]carbonyl}-6-methyl-4-methylidene-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl 2,6-dideoxy-3-C-[(1S)-1-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}ethyl]-beta-D-ribo-hexopyranoside, DNA GYRASE SUBUNIT B | | Authors: | Lu, J, Patel, S, Sharma, N, Soisson, S, Kishii, R, Takei, M, Fukuda, Y, Lumb, K.J, Singh, S.B. | | Deposit date: | 2014-06-30 | | Release date: | 2014-07-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.94 Å) | | Cite: | Structures of Kibdelomycin Bound to Staphylococcus Aureus Gyrb and Pare Showed a Novel U-Shaped Binding Mode.
Acs Chem.Biol., 9, 2014
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4V3V
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with N-(2-(1H-imidazol-1-yl)-4-pyrimidylmethyl)-3-(3- fluorophenyl)propan-1-amine | | Descriptor: | 3-(3-fluorophenyl)-N-{[2-(1H-imidazol-1-yl)pyrimidin-4-yl]methyl}propan-1-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2014-10-20 | | Release date: | 2014-12-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Novel 2,4-Disubstituted Pyrimidines as Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase.
J.Med.Chem., 58, 2015
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4UTG
 | | Burkholderia pseudomallei heptokinase WcbL,AMPPNP (ATP analogue) complex. | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Vivoli, M, Isupov, M.N, Nicholas, R, Hill, A, Scott, A, Kosma, P, Prior, J, Harmer, N.J. | | Deposit date: | 2014-07-21 | | Release date: | 2016-01-13 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Unraveling the B.Pseudomallei Heptokinase Wcbl: From Structure to Drug Discovery.
Chem.Biol., 22, 2015
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7YUZ
 | | Human K-Ras G12D (GDP-bound) in complex with cyclic peptide inhibitor AP8784 | | Descriptor: | AP8784, GUANOSINE-5'-DIPHOSPHATE, IODIDE ION, ... | | Authors: | Irie, M, Fukami, T.A, Tanada, M, Ohta, A, Torizawa, T. | | Deposit date: | 2022-08-18 | | Release date: | 2023-07-26 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.878 Å) | | Cite: | Validation of a New Methodology to Create Oral Drugs beyond the Rule of 5 for Intracellular Tough Targets.
J.Am.Chem.Soc., 145, 2023
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6EDE
 | | tRNA 2'-phosphotransferase | | Descriptor: | Probable RNA 2'-phosphotransferase, [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate | | Authors: | Shuman, S, Goldgur, Y, Banerjee, A. | | Deposit date: | 2018-08-09 | | Release date: | 2019-03-20 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.553 Å) | | Cite: | Structure of tRNA splicing enzyme Tpt1 illuminates the mechanism of RNA 2'-PO4recognition and ADP-ribosylation.
Nat Commun, 10, 2019
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6E2T
 | | MDDEF in complex with MVAPP | | Descriptor: | (3R)-3-HYDROXY-5-{[(R)-HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}-3-METHYLPENTANOIC ACID, Mevalonate diphosphate decarboxylase | | Authors: | Stauffacher, C.V, Chen, C.-L. | | Deposit date: | 2018-07-12 | | Release date: | 2020-01-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.692 Å) | | Cite: | Visualizing the enzyme mechanism of mevalonate diphosphate decarboxylase.
Nat Commun, 11, 2020
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4UR1
 | | Crystal structure of the PCE reductive dehalogenase from S. multivorans in complex with dibromoethene | | Descriptor: | BENZAMIDINE, CIS-DIBROMOETHENE, GLYCEROL, ... | | Authors: | Bommer, M, Kunze, C, Fesseler, J, Schubert, T, Diekert, G, Dobbek, H. | | Deposit date: | 2014-06-25 | | Release date: | 2014-10-15 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.649 Å) | | Cite: | Structural Basis for Organohalide Respiration.
Science, 346, 2014
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6EDL
 | | hALK in complex with compound 1 (S)-N-(1-(2,4-difluorophenyl)ethyl)-3-(3-methyl-1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-6-amine | | Descriptor: | ALK tyrosine kinase receptor, N-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(5-methyl-1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-6-amine | | Authors: | Lane, W, Saikatendu, K. | | Deposit date: | 2018-08-09 | | Release date: | 2019-05-01 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.799 Å) | | Cite: | Discovery of Potent, Selective, and Brain-Penetrant 1 H-Pyrazol-5-yl-1 H-pyrrolo[2,3- b]pyridines as Anaplastic Lymphoma Kinase (ALK) Inhibitors.
J.Med.Chem., 62, 2019
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4USD
 | | Human STK10 (LOK) with SB-633825 | | Descriptor: | 4-{5-(6-methoxynaphthalen-2-yl)-1-methyl-2-[2-methyl-4-(methylsulfonyl)phenyl]-1H-imidazol-4-yl}pyridine, SERINE/THREONINE-PROTEIN KINASE 10 | | Authors: | Elkins, J.M, Salah, E, Szklarz, M, von Delft, F, Canning, P, Raynor, J, Bountra, C, Edwards, A.M, Knapp, S. | | Deposit date: | 2014-07-07 | | Release date: | 2015-07-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | Comprehensive Characterization of the Published Kinase Inhibitor Set.
Nat.Biotechnol., 34, 2016
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6E2U
 | | MDDEF in complex with MVAPP, AMPPCP and Magnesium | | Descriptor: | (3R)-3-HYDROXY-5-{[(R)-HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}-3-METHYLPENTANOIC ACID, MAGNESIUM ION, Mevalonate diphosphate decarboxylase, ... | | Authors: | Stauffacher, C.V, Chen, C.-L. | | Deposit date: | 2018-07-12 | | Release date: | 2020-01-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Visualizing the enzyme mechanism of mevalonate diphosphate decarboxylase.
Nat Commun, 11, 2020
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4UX4
 | | Crystal structure of human tankyrase 2 in complex with 1-methyl-7-(4- methylphenyl)-5-oxo-5,6-dihydro-1,6-naphthyridin-1-ium | | Descriptor: | (1S)-1-methyl-7-(4-methylphenyl)-5-oxo-1,5-dihydro-1,6-naphthyridin-1-ium, GLYCEROL, SULFATE ION, ... | | Authors: | Haikarainen, T, Lehtio, L. | | Deposit date: | 2014-08-19 | | Release date: | 2015-06-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-Based Design, Synthesis and Evaluation in Vitro of Arylnaphthyridinones, Arylpyridopyrimidinones and Their Tetrahydro Derivatives as Inhibitors of the Tankyrases.
Bioorg.Med.Chem., 23, 2015
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6LPX
 | | Crystal structure of human D-2-hydroxyglutarate dehydrogenase in complex with 2-oxoglutarate (2-OG) | | Descriptor: | 2-OXOGLUTARIC ACID, D-2-hydroxyglutarate dehydrogenase, mitochondrial, ... | | Authors: | Yang, J, Zhu, H, Ding, J. | | Deposit date: | 2020-01-12 | | Release date: | 2021-01-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure, substrate specificity, and catalytic mechanism of human D-2-HGDH and insights into pathogenicity of disease-associated mutations.
Cell Discov, 7, 2021
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6EDX
 | | Crystal Structure of SGK3 PX domain | | Descriptor: | GLYCEROL, Serine/threonine-protein kinase Sgk3 | | Authors: | Chandra, M, Collins, B.M. | | Deposit date: | 2018-08-12 | | Release date: | 2018-09-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.009 Å) | | Cite: | Classification of the human phox homology (PX) domains based on their phosphoinositide binding specificities.
Nat Commun, 10, 2019
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4UTJ
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6E2W
 | | MDDEF in complex with MVAPP, ADP, sulfate and cobalt | | Descriptor: | (3R)-3-HYDROXY-5-{[(R)-HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}-3-METHYLPENTANOIC ACID, ADENOSINE-5'-DIPHOSPHATE, COBALT (II) ION, ... | | Authors: | Stauffacher, C.V, Chen, C.-L. | | Deposit date: | 2018-07-12 | | Release date: | 2020-01-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Visualizing the enzyme mechanism of mevalonate diphosphate decarboxylase.
Nat Commun, 11, 2020
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4UVX
 | | Crystal structure of human tankyrase 2 in complex with 3-(4- chlorophenyl)-5-fluoro-1,2-dihydroisoquinolin-1-one | | Descriptor: | 3-(4-chlorophenyl)-5-fluoroisoquinolin-1(2H)-one, GLYCEROL, SULFATE ION, ... | | Authors: | Haikarainen, T, Narwal, M, Lehtio, L. | | Deposit date: | 2014-08-08 | | Release date: | 2015-07-29 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Exploration of the Nicotinamide-Binding Site of the Tankyrases, Identifying 3-Arylisoquinolin-1-Ones as Potent and Selective Inhibitors in Vitro.
Bioorg.Med.Chem., 23, 2015
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6E29
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4V32
 | | Cereblon isoform 4 from Magnetospirillum gryphiswaldense in complex with Thalidomide, Y101F mutant | | Descriptor: | CEREBLON ISOFORM 4, S-Thalidomide, ZINC ION | | Authors: | Hartmann, M.D, Lupas, A.N, Hernandez Alvarez, B. | | Deposit date: | 2014-10-15 | | Release date: | 2014-12-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Thalidomide Mimics Uridine Binding to an Aromatic Cage in Cereblon.
J.Struct.Biol., 188, 2014
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4V12
 | | Crystal structure of the MSMEG_6754 dehydratase from Mycobacterium smegmatis | | Descriptor: | (20S)-2,5,8,11,14,17-HEXAMETHYL-3,6,9,12,15,18-HEXAOXAHENICOSANE-1,20-DIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, MAOC LIKE DOMAIN PROTEIN | | Authors: | Blaise, M. | | Deposit date: | 2014-09-23 | | Release date: | 2015-03-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | A New Dehydratase Conferring Innate Resistance to Thiacetazone and Intra-Amoebal Survival of Mycobacterium Smegmatis.
Mol.Microbiol., 96, 2015
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7YOI
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6EGA
 | | IRAK4 in complex with a type II inhibitor | | Descriptor: | 3-{2-[(cyclopropanecarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}-N-{4-[(piperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide, COBALT (II) ION, Interleukin-1 receptor-associated kinase 4, ... | | Authors: | Wang, L, Wu, H. | | Deposit date: | 2018-08-19 | | Release date: | 2019-02-20 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.512 Å) | | Cite: | Conformational flexibility and inhibitor binding to unphosphorylated interleukin-1 receptor-associated kinase 4 (IRAK4).
J.Biol.Chem., 294, 2019
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4V3Y
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with N-2-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)ethyl-3-(3- chlorophenyl)propan-1-amine | | Descriptor: | 3-(3-chlorophenyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}propan-1-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2014-10-20 | | Release date: | 2014-12-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.962 Å) | | Cite: | Novel 2,4-Disubstituted Pyrimidines as Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase.
J.Med.Chem., 58, 2015
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4V31
 | | Cereblon isoform 4 from Magnetospirillum gryphiswaldense in complex with Deoxyuridine | | Descriptor: | 2'-DEOXYURIDINE, CEREBLON ISOFORM 4, CITRATE ANION, ... | | Authors: | Hartmann, M.D, Lupas, A.N, Hernandez Alvarez, B. | | Deposit date: | 2014-10-15 | | Release date: | 2014-12-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Thalidomide Mimics Uridine Binding to an Aromatic Cage in Cereblon.
J.Struct.Biol., 188, 2014
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6E2V
 | | MDDEF in complex with MVAPP, ADPBeF3 and magnesium | | Descriptor: | (3R)-3-HYDROXY-5-{[(R)-HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}-3-METHYLPENTANOIC ACID, ADENOSINE-5'-DIPHOSPHATE, BERYLLIUM TRIFLUORIDE ION, ... | | Authors: | Stauffacher, C.V, Chen, C.-L. | | Deposit date: | 2018-07-12 | | Release date: | 2020-01-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Visualizing the enzyme mechanism of mevalonate diphosphate decarboxylase.
Nat Commun, 11, 2020
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4UXH
 | | Leishmania major Thymidine Kinase in complex with AP5dT | | Descriptor: | P1-(5'-ADENOSYL)P5-(5'-THYMIDYL)PENTAPHOSPHATE, THYMIDINE KINASE, ZINC ION | | Authors: | Timm, J, Bosch-Navarrete, C, Recio, E, Nettleship, J.E, Rada, H, Gonzalez-Pacanowska, D, Wilson, K.S. | | Deposit date: | 2014-08-22 | | Release date: | 2015-05-27 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural and Kinetic Characterization of Thymidine Kinase from Leishmania Major.
Plos Negl Trop Dis, 9, 2015
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