6SOI
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![BU of 6soi by Molmil](/molmil-images/mine/6soi) | Fragment N13788a in complex with MAP kinase p38-alpha | 分子名称: | CHLORIDE ION, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | 著者 | Nichols, C.E, De Nicola, G.F. | 登録日 | 2019-08-29 | 公開日 | 2019-10-02 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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6SOT
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![BU of 6sot by Molmil](/molmil-images/mine/6sot) | Fragment N11290a in complex with MAP kinase p38-alpha | 分子名称: | 1,2-ETHANEDIOL, 1-(4-methylphenyl)pyrrolidine-2,5-dione, CHLORIDE ION, ... | 著者 | Nichols, C.E, De Nicola, G.F. | 登録日 | 2019-08-29 | 公開日 | 2019-10-02 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.54 Å) | 主引用文献 | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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3NNV
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![BU of 3nnv by Molmil](/molmil-images/mine/3nnv) | Crystal structure of P38 alpha in complex with DP437 | 分子名称: | 1-{3-tert-butyl-1-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl}-3-naphthalen-1-ylurea, Mitogen-activated protein kinase 14 | 著者 | Abendroth, J. | 登録日 | 2010-06-24 | 公開日 | 2010-09-15 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Switch control pocket inhibitors of p38-MAP kinase. Durable type II inhibitors that do not require binding into the canonical ATP hinge region Bioorg.Med.Chem.Lett., 20, 2010
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5YKO
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5Y5X
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![BU of 5y5x by Molmil](/molmil-images/mine/5y5x) | V/A-type ATPase/synthase from Thermus thermophilus, rotational state 1 | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, V-type ATP synthase alpha chain, V-type ATP synthase beta chain, ... | 著者 | Nakanishi, A, Kishikawa, J, Tamakoshi, M, Mitsuoka, K, Yokoyama, K. | 登録日 | 2017-08-10 | 公開日 | 2018-01-17 | 最終更新日 | 2024-03-27 | 実験手法 | ELECTRON MICROSCOPY (5 Å) | 主引用文献 | Cryo EM structure of intact rotary H+-ATPase/synthase from Thermus thermophilus Nat Commun, 9, 2018
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3ZSI
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![BU of 3zsi by Molmil](/molmil-images/mine/3zsi) | X-ray structure of p38alpha bound to VX-745 | 分子名称: | 5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)sulfanyl]-6H-pyrimido[1,6-b]pyridazin-6-one, MITOGEN-ACTIVATED PROTEIN KINASE 14, octyl beta-D-glucopyranoside | 著者 | Azevedo, R, van Zeeland, M, Raaijmakers, H, Kazemier, B, Oubrie, A. | 登録日 | 2011-06-28 | 公開日 | 2012-06-13 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | X-ray structure of p38 alpha bound to TAK-715: comparison with three classic inhibitors. Acta Crystallogr. D Biol. Crystallogr., 68, 2012
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3ZS5
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![BU of 3zs5 by Molmil](/molmil-images/mine/3zs5) | Structural basis for kinase selectivity of three clinical p38alpha inhibitors | 分子名称: | 1,2-ETHANEDIOL, 4-[5-(4-FLUORO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-3H-IMIDAZOL-4-YL]-PYRIDINE, MITOGEN-ACTIVATED PROTEIN KINASE 14, ... | 著者 | Azevedo, R, van Zeeland, M, Raaijmakers, H.C.A, Kazemier, B, Oubrie, A. | 登録日 | 2011-06-23 | 公開日 | 2012-07-04 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | X-ray structure of p38 alpha bound to TAK-715: comparison with three classic inhibitors. Acta Crystallogr. D Biol. Crystallogr., 68, 2012
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5XYX
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![BU of 5xyx by Molmil](/molmil-images/mine/5xyx) | The structure of p38 alpha in complex with a triazol inhibitor | 分子名称: | Mitogen-activated protein kinase 14, N-(2-chloro-6-fluorobenzyl)-5-(furan-2-yl)-2H-1,2,4-triazol-3-amine | 著者 | Wang, Y.L, Sun, Y.Z, Cao, R, Liu, D, Li, L, Qi, X.B, Huang, N. | 登録日 | 2017-07-11 | 公開日 | 2018-01-17 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (2.61 Å) | 主引用文献 | In Silico Identification of a Novel Hinge-Binding Scaffold for Kinase Inhibitor Discovery. J. Med. Chem., 60, 2017
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3O8U
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3NPS
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4AA4
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![BU of 4aa4 by Molmil](/molmil-images/mine/4aa4) | P38ALPHA MAP KINASE BOUND TO CMPD 22 | 分子名称: | MITOGEN-ACTIVATED PROTEIN KINASE 14, N-[4-METHYL-3-[6-(4-METHYLPIPERAZIN-1-YL)-4-OXIDANYLIDENE-QUINAZOLIN-3-YL]PHENYL]FURAN-3-CARBOXAMIDE | 著者 | Gerhardt, S, Hargreaves, D. | 登録日 | 2011-11-30 | 公開日 | 2012-05-16 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | The Discovery of N-Cyclopropyl-4-Methyl-3-[6--(4-Methylpiperazin-1-Yl-4-Oxoquinazolin-3(4H)-Yl]Benzamide (Azd6703), a Clinical P38Alpha Map Kinase Inhibitor for the Treatment of Inflammatory Diseases Bioorg.Med.Chem.Lett., 22, 2012
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5XYY
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![BU of 5xyy by Molmil](/molmil-images/mine/5xyy) | The structure of p38 alpha in complex with a triazol inhibitor | 分子名称: | 3-(5-{[(2-chloro-6-fluorophenyl)methyl]amino}-4H-1,2,4-triazol-3-yl)phenol, Mitogen-activated protein kinase 14 | 著者 | Wang, Y.L, Sun, Y.Z, Cao, R, Liu, D, Li, L, Qi, X.B, Huang, N. | 登録日 | 2017-07-11 | 公開日 | 2018-01-17 | 最終更新日 | 2024-04-10 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | In Silico Identification of a Novel Hinge-Binding Scaffold for Kinase Inhibitor Discovery. J. Med. Chem., 60, 2017
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5Y5Z
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![BU of 5y5z by Molmil](/molmil-images/mine/5y5z) | V/A-type ATPase/synthase from Thermus thermophilus, rotational state 2 | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, V-type ATP synthase alpha chain, V-type ATP synthase beta chain, ... | 著者 | Nakanishi, A, Kishikawa, J, Tamakoshi, M, Mitsuoka, K, Yokoyama, K. | 登録日 | 2017-08-10 | 公開日 | 2018-01-17 | 最終更新日 | 2024-03-27 | 実験手法 | ELECTRON MICROSCOPY (6.7 Å) | 主引用文献 | Cryo EM structure of intact rotary H+-ATPase/synthase from Thermus thermophilus Nat Commun, 9, 2018
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3P7B
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![BU of 3p7b by Molmil](/molmil-images/mine/3p7b) | p38 inhibitor-bound | 分子名称: | 1-{5-tert-butyl-3-[(5-oxo-1,4-diazepan-1-yl)carbonyl]thiophen-2-yl}-3-naphthalen-1-ylurea, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | 著者 | Moffett, K.K, Namboodiri, H. | 登録日 | 2010-10-12 | 公開日 | 2011-10-12 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Discovery of a novel class of non-ATP site DFG-out state p38 inhibitors utilizing computationally assisted virtual fragment-based drug design (vFBDD). Bioorg.Med.Chem.Lett., 21, 2011
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3P7A
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![BU of 3p7a by Molmil](/molmil-images/mine/3p7a) | p38 inhibitor-bound | 分子名称: | 1-[5-tert-butyl-2-(1,1-dioxidothiomorpholin-4-yl)thiophen-3-yl]-3-naphthalen-1-ylurea, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | 著者 | Moffett, K.K, Namboodiri, H. | 登録日 | 2010-10-12 | 公開日 | 2011-10-12 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (2.31 Å) | 主引用文献 | Discovery of a novel class of non-ATP site DFG-out state p38 inhibitors utilizing computationally assisted virtual fragment-based drug design (vFBDD). Bioorg.Med.Chem.Lett., 21, 2011
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4AA0
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![BU of 4aa0 by Molmil](/molmil-images/mine/4aa0) | P38ALPHA MAP KINASE BOUND TO CMPD 2 | 分子名称: | MITOGEN-ACTIVATED PROTEIN KINASE 14, N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxidanylidene-quinazolin-3-yl]phenyl]-2-morpholin-4-yl-pyridine-4-carboxamide | 著者 | Gerhardt, S, Hargreaves, D. | 登録日 | 2011-11-30 | 公開日 | 2012-05-16 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | The Discovery of N-Cyclopropyl-4-Methyl-3-[6--(4-Methylpiperazin-1-Yl-4-Oxoquinazolin-3(4H)-Yl]Benzamide (Azd6703), a Clinical P38Alpha Map Kinase Inhibitor for the Treatment of Inflammatory Diseases Bioorg.Med.Chem.Lett., 22, 2012
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5YKN
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![BU of 5ykn by Molmil](/molmil-images/mine/5ykn) | crystal structure of Arabidopsis thaliana JMJ14 catalytic domain | 分子名称: | NICKEL (II) ION, Probable lysine-specific demethylase JMJ14, ZINC ION | 著者 | Yang, Z, Du, J. | 登録日 | 2017-10-15 | 公開日 | 2017-12-27 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Structure of the Arabidopsis JMJ14-H3K4me3 Complex Provides Insight into the Substrate Specificity of KDM5 Subfamily Histone Demethylases. Plant Cell, 30, 2018
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6T9T
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![BU of 6t9t by Molmil](/molmil-images/mine/6t9t) | Matriptase in complex with the synthetic inhibitor (S)-3-(3-(4-(3-(tert-butyl)ureido)piperidin-1-yl)-2-((3'-fluoro-4'-(hydroxymethyl)-[1,1'-biphenyl])-3-sulfonamido)-3-oxopropyl)benzimidamide (MI-1904) | 分子名称: | 1-~{tert}-butyl-3-[1-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-[3-fluoranyl-4-(hydroxymethyl)phenyl]phenyl]sulfonylamino ]propanoyl]piperidin-4-yl]urea, CHLORIDE ION, Suppressor of tumorigenicity 14 protein | 著者 | Mueller, J.M, Merkl, S, Keils, A, Pilgram, O, Steinmetzer, T. | 登録日 | 2019-10-28 | 公開日 | 2020-11-18 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | 主引用文献 | Improving the selectivity of 3-amidinophenylalanine-derived matriptase inhibitors Eur.J.Med.Chem., 2022
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2CE3
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![BU of 2ce3 by Molmil](/molmil-images/mine/2ce3) | CRYSTAL STRUCTURE OF THE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 (CLPP1) FROM MYCOBACTERIUM TUBERCULOSIS | 分子名称: | ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 | 著者 | Segelke, B, Kim, C.Y, Ortiz-Lombardia, M, Alzari, P.M, Lekin, T. | 登録日 | 2006-02-03 | 公開日 | 2006-02-09 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Insights Into the Inter-Ring Plasticity of Caseinolytic Proteases from the X-Ray Structure of Mycobacterium Tuberculosis Clpp1. Acta Crystallogr.,Sect.D, 63, 2007
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3P79
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![BU of 3p79 by Molmil](/molmil-images/mine/3p79) | P38 inhibitor-bound | 分子名称: | 1-{3-tert-butyl-1-[2-(1,1-dioxidothiomorpholin-4-yl)-2-oxoethyl]-1H-pyrazol-5-yl}-3-naphthalen-2-ylurea, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | 著者 | Moffett, K.K, Namboodiri, H. | 登録日 | 2010-10-12 | 公開日 | 2011-10-12 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Discovery of a novel class of non-ATP site DFG-out state p38 inhibitors utilizing computationally assisted virtual fragment-based drug design (vFBDD). Bioorg.Med.Chem.Lett., 21, 2011
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4ABK
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![BU of 4abk by Molmil](/molmil-images/mine/4abk) | HUMAN PARP14 (ARTD8, BAL2) - MACRO DOMAIN 3 IN COMPLEX WITH ADENOSINE- 5-DIPHOSPHORIBOSE | 分子名称: | POLY [ADP-RIBOSE] POLYMERASE 14, [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL [HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE | 著者 | Karlberg, T, Moche, M, Thorsell, A.G, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Ekblad, T, Weigelt, J, Schuler, H. | 登録日 | 2011-12-08 | 公開日 | 2012-12-19 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Recognition of Mono-Adp-Ribosylated Artd10 Substrates by Artd8 Macrodomains Structure, 21, 2013
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3P7C
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![BU of 3p7c by Molmil](/molmil-images/mine/3p7c) | p38 inhibitor-bound | 分子名称: | 1-[5-tert-butyl-3-({4-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepan-1-yl}carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | 著者 | Moffett, K.K, Namboodiri, H. | 登録日 | 2010-10-12 | 公開日 | 2011-10-12 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Discovery of a novel class of non-ATP site DFG-out state p38 inhibitors utilizing computationally assisted virtual fragment-based drug design (vFBDD). Bioorg.Med.Chem.Lett., 21, 2011
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3P78
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![BU of 3p78 by Molmil](/molmil-images/mine/3p78) | P38 inhibitor-bound | 分子名称: | 1-{5-tert-butyl-3-[(1,1-dioxidothiomorpholin-4-yl)carbonyl]thiophen-2-yl}-3-naphthalen-2-ylurea, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | 著者 | Moffett, K.K, Namboodiri, H. | 登録日 | 2010-10-12 | 公開日 | 2011-10-12 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Discovery of a novel class of non-ATP site DFG-out state p38 inhibitors utilizing computationally assisted virtual fragment-based drug design (vFBDD). Bioorg.Med.Chem.Lett., 21, 2011
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3PY3
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3QI8
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![BU of 3qi8 by Molmil](/molmil-images/mine/3qi8) | Evolved variant of cytochrome P450 (BM3, CYP102A1) | 分子名称: | Evolved Cytochrome P450 variant (22A3), PROTOPORPHYRIN IX CONTAINING FE | 著者 | Rentmeister, A, Brown, T.R, Snow, C.D, Carbone, M.N, Arnold, F.H. | 登録日 | 2011-01-26 | 公開日 | 2011-05-04 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (3.2 Å) | 主引用文献 | Engineered Bacterial Mimics of Human Drug Metabolizing Enzyme CYP2C9 Chemcatchem, 2011
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