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5Y0G
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BU of 5y0g by Molmil
Crystal structure of human FABP4 complexed with ligand 4-Fluoro-3-((4-methoxynaphthalene)-1-sulfonamido) benzoic acid
分子名称: 4-fluoranyl-3-[(4-methoxynaphthalen-1-yl)sulfonylamino]benzoic acid, Fatty acid-binding protein, adipocyte
著者Su, H.X, Liu, Q.F, Xu, Y.C.
登録日2017-07-17
公開日2018-06-06
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.542 Å)
主引用文献From hit to lead: Structure-based discovery of naphthalene-1-sulfonamide derivatives as potent and selective inhibitors of fatty acid binding protein 4
Eur J Med Chem, 154, 2018
2ZUK
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BU of 2zuk by Molmil
The crystal structure of alpha-amino-epsilon-caprolactam racemase from Achromobacter obae complexed with epsilon caprolactam (different binding mode)
分子名称: Alpha-amino-epsilon-caprolactam racemase, PYRIDOXAL-5'-PHOSPHATE, azepan-2-one
著者Okazaki, S, Suzuki, A, Komeda, H, Asano, Y, Yamane, T.
登録日2008-10-18
公開日2009-02-17
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.41 Å)
主引用文献The novel structure of a pyridoxal 5'-phosphate-dependent fold-type I racemase, alpha-amino-epsilon-caprolactam racemase from Achromobacter obae
Biochemistry, 48, 2009
4YQH
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BU of 4yqh by Molmil
2-[2-(4-Phenyl-1H-imidazol-2-yl)ethyl]quinoxaline (Sunovion Compound 14) co-crystallized with PDE10A
分子名称: 2-[2-(4-phenyl-1H-imidazol-2-yl)ethyl]quinoxaline, MAGNESIUM ION, ZINC ION, ...
著者Burdi, D, Herman, L, Wang, T.
登録日2015-03-13
公開日2015-04-29
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.308 Å)
主引用文献Evolution and synthesis of novel orally bioavailable inhibitors of PDE10A.
Bioorg.Med.Chem.Lett., 25, 2015
4YS7
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BU of 4ys7 by Molmil
Co-crystal structure of 2-[2-(5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methyl-3H-imidazo[4,5-f]quinoline (compound 39) with PDE10A
分子名称: 2-[2-(5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methyl-3H-imidazo[4,5-f]quinoline, MAGNESIUM ION, ZINC ION, ...
著者Burdi, D.F, Herman, L, Wang, T.
登録日2015-03-16
公開日2015-04-29
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.502 Å)
主引用文献Evolution and synthesis of novel orally bioavailable inhibitors of PDE10A.
Bioorg.Med.Chem.Lett., 25, 2015
5Y0X
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BU of 5y0x by Molmil
Crystal structure of human FABP4 complexed with ligand 2-fluoro-3-((4-methoxynaphthalene)-1-sulfonamido)benzoic acid
分子名称: 2-fluoranyl-3-[(4-methoxynaphthalen-1-yl)sulfonylamino]benzoic acid, Fatty acid-binding protein, adipocyte
著者Su, H.X, Liu, Q.F, Xu, Y.C.
登録日2017-07-19
公開日2018-06-06
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (1.604 Å)
主引用文献From hit to lead: Structure-based discovery of naphthalene-1-sulfonamide derivatives as potent and selective inhibitors of fatty acid binding protein 4
Eur J Med Chem, 154, 2018
5Y13
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BU of 5y13 by Molmil
Crystal structure of human FABP4 complexed with ligand 5-((4-bromonaphthalene)-1-sulfonamido)pentanoic acid
分子名称: 5-[(4-bromanylnaphthalen-1-yl)sulfonylamino]pentanoic acid, Fatty acid-binding protein, adipocyte
著者Su, H.X, Liu, Q.F, Xu, Y.C.
登録日2017-07-19
公開日2018-06-06
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献From hit to lead: Structure-based discovery of naphthalene-1-sulfonamide derivatives as potent and selective inhibitors of fatty acid binding protein 4
Eur J Med Chem, 154, 2018
5Y0F
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BU of 5y0f by Molmil
Crystal structure of human FABP4 complexed with ligand 2-fluoro-5-((4-methoxynaphthalene)-1-sulfonamido) benzoic acid
分子名称: 2-fluoranyl-5-[(4-methoxynaphthalen-1-yl)sulfonylamino]benzoic acid, Fatty acid-binding protein, adipocyte
著者Su, H.X, Liu, Q.F, Xu, Y.C.
登録日2017-07-17
公開日2018-06-06
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (1.54 Å)
主引用文献From hit to lead: Structure-based discovery of naphthalene-1-sulfonamide derivatives as potent and selective inhibitors of fatty acid binding protein 4
Eur J Med Chem, 154, 2018
1J0B
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BU of 1j0b by Molmil
Crystal Structure Analysis of the ACC deaminase homologue complexed with inhibitor
分子名称: 1-aminocyclopropane-1-carboxylate deaminase, N-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-Y-LMETHYL]-1-AMINO-CYCLOPROPANECARBOXYLIC ACID
著者Fujino, A, Ose, T, Honma, M, Yao, M, Tanaka, I.
登録日2002-11-12
公開日2003-05-12
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Structural and enzymatic properties of 1-aminocyclopropane-1-carboxylate deaminase homologue from Pyrococcus horikoshii
J.Mol.Biol., 341, 2004
5Y12
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Crystal structure of human FABP4 complexed with ligand 5-((4-methoxynaphthalene)-1-sulfonamido)pentanoic acid
分子名称: 5-[(4-methoxynaphthalen-1-yl)sulfonylamino]pentanoic acid, Fatty acid-binding protein, adipocyte
著者Su, H.X, Liu, Q.F, Xu, Y.C.
登録日2017-07-19
公開日2018-06-06
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献From hit to lead: Structure-based discovery of naphthalene-1-sulfonamide derivatives as potent and selective inhibitors of fatty acid binding protein 4
Eur J Med Chem, 154, 2018
1J0A
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BU of 1j0a by Molmil
Crystal Structure Analysis of the ACC deaminase homologue
分子名称: 1-aminocyclopropane-1-carboxylate deaminase, ISOPROPYL ALCOHOL, PYRIDOXAL-5'-PHOSPHATE, ...
著者Fujino, A, Ose, T, Honma, M, Yao, M, Tanaka, I.
登録日2002-11-12
公開日2003-05-12
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structural and enzymatic properties of 1-aminocyclopropane-1-carboxylate deaminase homologue from Pyrococcus horikoshii
J.Mol.Biol., 341, 2004
5WVD
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BU of 5wvd by Molmil
Structure of Mnk1 in complex with DS12881479
分子名称: 1-methyl-N-(5-phenyl-1,3-thiazol-2-yl)piperidine-4-carboxamide, MAP kinase interacting serine/threonine kinase 1, SULFATE ION
著者Matsui, Y, Hanzawa, H.
登録日2016-12-24
公開日2018-01-03
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献A novel inhibitor stabilizes the inactive conformation of MAPK-interacting kinase 1.
Acta Crystallogr F Struct Biol Commun, 74, 2018
5WE8
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BU of 5we8 by Molmil
Crystal structure of WNK1 in complex with N-{(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-2-(3-methoxyphenyl)-N-methylquinoline-4-carboxamide (compound 8)
分子名称: MANGANESE (II) ION, N-{(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-2-(3-methoxyphenyl)-N-methylquinoline-4-carboxamide, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ...
著者Xie, X, Kohls, D.
登録日2017-07-07
公開日2017-08-16
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.006 Å)
主引用文献Optimization of Allosteric With-No-Lysine (WNK) Kinase Inhibitors and Efficacy in Rodent Hypertension Models.
J. Med. Chem., 60, 2017
3GBI
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BU of 3gbi by Molmil
The Rational Design and Structural Analysis of a Self-Assembled Three-Dimensional DNA Crystal
分子名称: DNA (5'-D(*GP*AP*GP*CP*AP*GP*CP*CP*TP*GP*TP*AP*CP*GP*GP*AP*CP*AP*TP*CP*A)-3'), DNA (5'-D(*TP*CP*TP*GP*AP*TP*GP*T)-3'), DNA (5'-D(P*CP*CP*GP*TP*AP*CP*A)-3'), ...
著者Birktoft, J.J, Zheng, J, Seeman, N.C.
登録日2009-02-19
公開日2009-09-01
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (4.018 Å)
主引用文献From molecular to macroscopic via the rational design of a self-assembled 3D DNA crystal.
Nature, 461, 2009
6AY2
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BU of 6ay2 by Molmil
Structure of CathB with covalently linked Compound 28
分子名称: Cathepsin B, N~1~-[(2S)-1-amino-5-(carbamoylamino)pentan-2-yl]-N'~1~-[(1R)-1-(thiophen-3-yl)ethyl]cyclobutane-1,1-dicarboxamide
著者Kiefer, J.R, Steinbacher, S.
登録日2017-09-07
公開日2017-12-27
最終更新日2018-02-21
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Discovery of Peptidomimetic Antibody-Drug Conjugate Linkers with Enhanced Protease Specificity.
J. Med. Chem., 61, 2018
5WDY
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BU of 5wdy by Molmil
Crystal structure of WNK1 in complex with 1-cyclohexyl-N-({6-fluoro-1-[2-(3-methoxyphenyl)pyridin-4-yl]-1H-indol-3-yl}methyl)methanamine (compound 6)
分子名称: 1-cyclohexyl-N-({6-fluoro-1-[2-(3-methoxyphenyl)pyridin-4-yl]-1H-indol-3-yl}methyl)methanamine, MANGANESE (II) ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ...
著者Xie, X, Kohls, D.
登録日2017-07-06
公開日2017-08-16
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.458 Å)
主引用文献Optimization of Allosteric With-No-Lysine (WNK) Kinase Inhibitors and Efficacy in Rodent Hypertension Models.
J. Med. Chem., 60, 2017
3MFE
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BU of 3mfe by Molmil
Crystal Structure of Mycobacterium Tuberculosis Proteasome open-gate mutant with H0 movement
分子名称: Proteasome subunit alpha, Proteasome subunit beta
著者Li, D, Li, H.
登録日2010-04-02
公開日2010-06-23
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Structural basis for the assembly and gate closure mechanisms of the Mycobacterium tuberculosis 20S proteasome.
Embo J., 2010
2BCJ
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BU of 2bcj by Molmil
Crystal Structure of G Protein-Coupled Receptor Kinase 2 in Complex with Galpha-q and Gbetagamma Subunits
分子名称: G-protein-coupled receptor kinase 2, GUANOSINE-5'-DIPHOSPHATE, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ...
著者Tesmer, J.J.G.
登録日2005-10-19
公開日2005-12-20
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (3.061 Å)
主引用文献Snapshot of Activated G Proteins at the Membrane: The Gq-GRK2-G Complex
Science, 310, 2005
3MKA
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Crystal Structure of Mycobacterium Tuberculosis Proteasome with propetide and an T1A mutation at beta-subunit
分子名称: Proteasome subunit alpha, Proteasome subunit beta
著者Li, D, Li, H.
登録日2010-04-14
公開日2010-05-26
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.51 Å)
主引用文献Structural basis for the assembly and gate closure mechanisms of the Mycobacterium tuberculosis 20S proteasome.
Embo J., 29, 2010
3L2A
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BU of 3l2a by Molmil
Crystal structure of Reston Ebola VP35 interferon inhibitory domain
分子名称: ACETIC ACID, GLYCEROL, Polymerase cofactor VP35
著者Leung, D.W, Farahbakhsh, M, Borek, D.M, Prins, K.C, Basler, C.F, Amarasinghe, G.K.
登録日2009-12-14
公開日2010-05-12
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.71 Å)
主引用文献Structural and Functional Characterization of Reston Ebola Virus VP35 Interferon Inhibitory Domain.
J.Mol.Biol., 399, 2010
3MGM
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BU of 3mgm by Molmil
Crystal structure of human NUDT16
分子名称: U8 snoRNA-decapping enzyme
著者Yan, J, Lu, G, Zhang, J, Qi, J, Li, Z, Gao, F.
登録日2010-04-07
公開日2011-04-20
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.801 Å)
主引用文献Crystal structure and the template mRNA decapping activity of human NUDT16
To be Published
3MI0
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Crystal Structure of Mycobacterium Tuberculosis Proteasome at 2.2 A
分子名称: (2R,3S,4R)-2-[(S)-(1S)-cyclohex-2-en-1-yl(hydroxy)methyl]-4-ethyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbaldehyde, DIMETHYLFORMAMIDE, Proteasome subunit alpha, ...
著者Li, D, Li, H.
登録日2010-04-09
公開日2010-06-23
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structural basis for the assembly and gate closure mechanisms of the Mycobacterium tuberculosis 20S proteasome.
Embo J., 2010
5DJ4
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Leucine-bound Sestrin2 from Homo sapiens
分子名称: LEUCINE, Sestrin-2
著者Saxton, R.A, Knockenhauer, K.E, Schwartz, T.U.
登録日2015-09-01
公開日2015-11-25
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.697 Å)
主引用文献Structural basis for leucine sensing by the Sestrin2-mTORC1 pathway.
Science, 351, 2016
4P6J
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Crystal Structure of the Computationally Designed Transmembrane Metallotransporter with 4-bromophenylalanine in Octyl Glucoside
分子名称: Computationally Designed Transporter of Zn(II) and Proton, SULFATE ION
著者Joh, N.H, Acharya, R, DeGrado, W.F.
登録日2014-03-25
公開日2014-12-24
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献De novo design of a transmembrane Zn2+-transporting four-helix bundle.
Science, 346, 2014
7UOQ
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BU of 7uoq by Molmil
CRYSTAL STRUCTURE OF HIV-1 INTEGRASE COMPLEXED WITH (2S)-2-(TERT-BUTOXY)-2-(5-{2-[(2-CHLORO-6-M ETHYLPHENYL)METHYL]-1,2,3,4-TETRAHYDROISOQUINOLIN-6-YL}-4- (4,4-DIMETHYLPIPERIDIN-1-YL)-2-METHYLPYRIDIN-3-YL)ACETIC ACID
分子名称: (2S)-tert-butoxy[(5M)-5-{2-[(2-chloro-6-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-yl}-4-(4,4-dimethylpiperidin-1-yl)-2-methylpyridin-3-yl]acetic acid, Integrase, SULFATE ION
著者Lewis, H.A, Muckelbauer, J.K.
登録日2022-04-13
公開日2022-07-06
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (1.8867 Å)
主引用文献Discovery and Preclinical Profiling of GSK3839919, a Potent HIV-1 Allosteric Integrase Inhibitor.
Acs Med.Chem.Lett., 13, 2022
6O3I
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Crystal Structure of Human IDO1 bound to navoximod (NLG-919)
分子名称: Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE, trans-4-{(1R)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl}cyclohexan-1-ol
著者Harris, S.F, Oh, A.
登録日2019-02-26
公開日2019-07-17
最終更新日2019-08-07
実験手法X-RAY DIFFRACTION (2.69 Å)
主引用文献Discovery of Clinical Candidate (1R,4r)-4-((R)-2-((S)-6-Fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl)cyclohexan-1-ol (Navoximod), a Potent and Selective Inhibitor of Indoleamine 2,3-Dioxygenase 1.
J.Med.Chem., 62, 2019

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