6Y2J
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![BU of 6y2j by Molmil](/molmil-images/mine/6y2j) | Crystal structure of M. tuberculosis KasA in complex with 4,4,4-trifluoro-N-(isoquinolin-6-yl)butane-1-sulfonamide | Descriptor: | 3-oxoacyl-[acyl-carrier-protein] synthase 1, 4,4,4-tris(fluoranyl)-~{N}-isoquinolin-6-yl-butane-1-sulfonamide, SODIUM ION, ... | Authors: | Chung, C. | Deposit date: | 2020-02-16 | Release date: | 2020-04-08 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.886 Å) | Cite: | Exploring the SAR of the beta-Ketoacyl-ACP Synthase Inhibitor GSK3011724A and Optimization around a Genotoxic Metabolite. Acs Infect Dis., 6, 2020
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3D3P
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7AEL
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![BU of 7ael by Molmil](/molmil-images/mine/7ael) | alpha 1-antitrypsin (C232S) complexed with GSK716 | Descriptor: | Alpha-1-antitrypsin, SULFATE ION, ~{N}-[(1~{S},2~{R})-1-(3-fluoranyl-2-methyl-phenyl)-1-oxidanyl-pentan-2-yl]-2-oxidanylidene-1,3-dihydroindole-4-carboxamide | Authors: | Chung, C. | Deposit date: | 2020-09-17 | Release date: | 2021-03-10 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Development of a small molecule that corrects misfolding and increases secretion of Z alpha 1 -antitrypsin. Embo Mol Med, 13, 2021
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6QX1
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![BU of 6qx1 by Molmil](/molmil-images/mine/6qx1) | 2.7A structure of benzoisoxazole 3 with S.aureus DNA gyrase and DNA. | Descriptor: | (2~{R})-2-[[5-(2-chlorophenyl)-1,2-benzoxazol-3-yl]oxy]-2-phenyl-ethanamine, CHLORIDE ION, DNA (5'-D(*AP*GP*CP*CP*GP*TP*AP*GP*GP*TP*AP*CP*CP*TP*AP*CP*GP*GP*CP*T)-3'), ... | Authors: | Bax, B.D. | Deposit date: | 2019-03-06 | Release date: | 2019-04-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Structure-guided design of antibacterials that allosterically inhibit DNA gyrase. Bioorg.Med.Chem.Lett., 29, 2019
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6QX2
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![BU of 6qx2 by Molmil](/molmil-images/mine/6qx2) | 3.4A structure of benzoisoxazole 3 with S.aureus DNA gyrase and DNA | Descriptor: | (2~{R})-2-[[5-(2-chlorophenyl)-1,2-benzoxazol-3-yl]oxy]-2-phenyl-ethanamine, DNA (5'-D(*GP*AP*GP*CP*GP*TP*AP*CP*GP*GP*CP*CP*GP*TP*AP*CP*GP*CP*TP*T)-3'), DNA gyrase subunit A, ... | Authors: | Bax, B.D. | Deposit date: | 2019-03-06 | Release date: | 2019-04-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Structure-guided design of antibacterials that allosterically inhibit DNA gyrase. Bioorg.Med.Chem.Lett., 29, 2019
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1OVB
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![BU of 1ovb by Molmil](/molmil-images/mine/1ovb) | THE MECHANISM OF IRON UPTAKE BY TRANSFERRINS: THE STRUCTURE OF AN 18KD NII-DOMAIN FRAGMENT AT 2.3 ANGSTROMS RESOLUTION | Descriptor: | CARBONATE ION, FE (III) ION, OVOTRANSFERRIN | Authors: | Kuser, P, Lindley, P, Sarra, R. | Deposit date: | 1992-10-05 | Release date: | 1994-01-31 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | The mechanism of iron uptake by transferrins: the structure of an 18 kDa NII-domain fragment from duck ovotransferrin at 2.3 A resolution. Acta Crystallogr.,Sect.D, 49, 1993
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6T6R
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![BU of 6t6r by Molmil](/molmil-images/mine/6t6r) | Human endoplasmic reticulum aminopeptidase 1 (ERAP1) in complex with (4aR,5S,6R,8S,8aR)-5-(2-(Furan-3-yl)ethyl)-8-hydroxy-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid | Descriptor: | (4~{a}~{R},5~{S},6~{R},8~{S},8~{a}~{R})-5-[2-(furan-3-yl)ethyl]-5,6,8~{a}-trimethyl-8-oxidanyl-3,4,4~{a},6,7,8-hexahydronaphthalene-1-carboxylic acid, 1,2-ETHANEDIOL, D-MALATE, ... | Authors: | Rowland, P. | Deposit date: | 2019-10-18 | Release date: | 2020-03-18 | Last modified: | 2020-04-08 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Targeting the Regulatory Site of ER Aminopeptidase 1 Leads to the Discovery of a Natural Product Modulator of Antigen Presentation. J.Med.Chem., 63, 2020
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2O0U
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![BU of 2o0u by Molmil](/molmil-images/mine/2o0u) | Crystal structure of human JNK3 complexed with N-{3-cyano-6-[3-(1-piperidinyl)propanoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl}-1-naphthalenecarboxamide | Descriptor: | Mitogen-activated protein kinase 10, N-{3-CYANO-6-[3-(1-PIPERIDINYL)PROPANOYL]-4,5,6,7-TETRAHYDROTHIENO[2,3-C]PYRIDIN-2-YL}1-NAPHTHALENECARBOXAMIDE | Authors: | Rowland, P, Somers, D. | Deposit date: | 2006-11-28 | Release date: | 2007-02-27 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | N-(3-Cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)amides as potent, selective, inhibitors of JNK2 and JNK3. Bioorg.Med.Chem.Lett., 17, 2007
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2O2U
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![BU of 2o2u by Molmil](/molmil-images/mine/2o2u) | Crystal structure of human JNK3 complexed with N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluorobenzamide | Descriptor: | Mitogen-activated protein kinase 10, N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluorobenzamide | Authors: | Somers, D, Rowland, P. | Deposit date: | 2006-11-30 | Release date: | 2007-02-27 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | N-(3-Cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)amides as potent, selective, inhibitors of JNK2 and JNK3. Bioorg.Med.Chem.Lett., 17, 2007
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6RQX
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6HM7
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5FV1
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![BU of 5fv1 by Molmil](/molmil-images/mine/5fv1) | Crystal structure of hVEGF in complex with VK domain antibody | Descriptor: | VASCULAR ENDOTHELIAL GROWTH FACTOR A, VK DOMAIN ANTIBODY | Authors: | Chung, C, Walker, A. | Deposit date: | 2016-02-02 | Release date: | 2016-02-17 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Novel Interaction Mechanism of a Domain Antibody Based Inhibitor of Human Vascular Endothelial Growth Factor with Greater Potency Than Ranibizumab and Bevacizumab and Improved Capacity Over Aflibercept. J.Biol.Chem., 291, 2016
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6RYF
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![BU of 6ryf by Molmil](/molmil-images/mine/6ryf) | High-resolution crystal structure of ERAP1 in complex with 15mer phosphinic peptide | Descriptor: | 1,2-ETHANEDIOL, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Giastas, P, Stratikos, E. | Deposit date: | 2019-06-10 | Release date: | 2019-12-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Mechanism for antigenic peptide selection by endoplasmic reticulum aminopeptidase 1. Proc.Natl.Acad.Sci.USA, 2019
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5FV2
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![BU of 5fv2 by Molmil](/molmil-images/mine/5fv2) | Crystal structure of hVEGF in complex with VH domain antibody | Descriptor: | VASCULAR ENDOTHELIAL GROWTH FACTOR, VH DOMAIN ANTIBODY | Authors: | Chung, C, Batuwangala, T. | Deposit date: | 2016-02-02 | Release date: | 2016-02-17 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (3.45 Å) | Cite: | Novel Interaction Mechanism of a Domain Antibody Based Inhibitor of Human Vascular Endothelial Growth Factor with Greater Potency Than Ranibizumab and Bevacizumab and Improved Capacity Over Aflibercept. J.Biol.Chem., 291, 2016
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6HM6
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4YJS
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![BU of 4yjs by Molmil](/molmil-images/mine/4yjs) | THE KINASE DOMAIN OF HUMAN SPLEEN TYROSINE (SYK) IN COMPLEX WITH GTC000226 | Descriptor: | 3-[{2-[(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl}(1H-indazol-4-yl)amino]propan-1-ol, Tyrosine-protein kinase SYK | Authors: | Somers, D.O. | Deposit date: | 2015-03-03 | Release date: | 2015-09-30 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Discovery of GSK143, a highly potent, selective and orally efficacious spleen tyrosine kinase inhibitor. Bioorg. Med. Chem. Lett., 21, 2011
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7Q7L
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7Q7K
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![BU of 7q7k by Molmil](/molmil-images/mine/7q7k) | JAK2 in complex with 4-(2-amino-8-methoxyquinazolin-6-yl)phenol | Descriptor: | 4-(2-azanyl-8-methoxy-quinazolin-6-yl)phenol, Tyrosine-protein kinase JAK2 | Authors: | Rowland, P. | Deposit date: | 2021-11-09 | Release date: | 2022-02-02 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Investigation of Janus Kinase (JAK) Inhibitors for Lung Delivery and the Importance of Aldehyde Oxidase Metabolism. J.Med.Chem., 65, 2022
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7Q6H
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7Q7I
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7Q7W
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7Z74
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![BU of 7z74 by Molmil](/molmil-images/mine/7z74) | PI3KC2a core in complex with PITCOIN2 | Descriptor: | 1,2-ETHANEDIOL, Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha, ~{N}-[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]-2-[4-oxidanylidene-3-(2-phenylethyl)pteridin-2-yl]sulfanyl-ethanamide | Authors: | Lo, W.T, Roske, Y, Daumke, O, Haucke, V. | Deposit date: | 2022-03-15 | Release date: | 2022-08-31 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Development of selective inhibitors of phosphatidylinositol 3-kinase C2 alpha. Nat.Chem.Biol., 19, 2023
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7Z75
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![BU of 7z75 by Molmil](/molmil-images/mine/7z75) | PI3KC2a core in complex with PITCOIN3 | Descriptor: | 1,2-ETHANEDIOL, Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha, SULFATE ION, ... | Authors: | Lo, W.T, Roske, Y, Daumke, O, Haucke, V. | Deposit date: | 2022-03-15 | Release date: | 2022-08-31 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Development of selective inhibitors of phosphatidylinositol 3-kinase C2 alpha. Nat.Chem.Biol., 19, 2023
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5ISN
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![BU of 5isn by Molmil](/molmil-images/mine/5isn) | NMR solution structure of macro domain from Venezuelan equine encephalitis virus | Descriptor: | Non-structural polyprotein | Authors: | Makrynitsa, G.I, Ntonti, D, Marousis, K.D, Tsika, A.C, Papageorgiou, N, Coutard, B, Bentrop, D, Spyroulias, G.A. | Deposit date: | 2016-03-15 | Release date: | 2017-11-29 | Last modified: | 2024-06-19 | Method: | SOLUTION NMR | Cite: | Conformational plasticity of the VEEV macro domain is important for binding of ADP-ribose. J.Struct.Biol., 206, 2019
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9EM1
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![BU of 9em1 by Molmil](/molmil-images/mine/9em1) | Human pyridoxal phosphatase in complex with 7,8-dihydroxyflavone and phosphate | Descriptor: | 7,8-bis(oxidanyl)-2-phenyl-chromen-4-one, Chronophin, GLYCEROL, ... | Authors: | Brenner, M, Gohla, A, Schindelin, H. | Deposit date: | 2024-03-07 | Release date: | 2024-06-12 | Last modified: | 2024-06-26 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | 7,8-Dihydroxyflavone is a direct inhibitor of human and murine pyridoxal phosphatase. Elife, 13, 2024
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