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7MQU
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BU of 7mqu by Molmil
The haddock model of GDP KRas in complex with promethazine using NMR chemical shift perturbations
分子名称: (2R)-N,N-dimethyl-1-(10H-phenothiazin-10-yl)propan-2-amine, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ...
著者Wang, X, Gorfe, A.A, Putkey, J.P.
登録日2021-05-06
公開日2022-05-11
最終更新日2024-05-15
実験手法SOLUTION NMR
主引用文献Antipsychotic phenothiazine drugs bind to KRAS in vitro.
J.Biomol.Nmr, 75, 2021
7MTY
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BU of 7mty by Molmil
The crystal structure of wild type PA endonuclease (2009/H1N1/CALIFORNIA) in complex with SJ000988569
分子名称: 2-(2,6-difluorophenyl)-5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-3,6-dihydropyrimidine-4-carboxamide, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ...
著者Cuypers, M.G, Slavish, J.P, Rankovic, Z, White, S.W.
登録日2021-05-13
公開日2022-05-18
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.38 Å)
主引用文献Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential.
Eur.J.Med.Chem., 247, 2023
7LC5
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BU of 7lc5 by Molmil
Crystal structure of epoxyqueuosine reductase QueH from Thermotoga maritima
分子名称: CHLORIDE ION, Epoxyqueuosine reductase QueH, FE (III) ION, ...
著者Li, Q, Bruner, S.D.
登録日2021-01-09
公開日2021-11-03
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Epoxyqueuosine Reductase QueH in the Biosynthetic Pathway to tRNA Queuosine Is a Unique Metalloenzyme.
Biochemistry, 60, 2021
3SE9
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BU of 3se9 by Molmil
Crystal structure of broadly and potently neutralizing antibody VRC-PG04 in complex with HIV-1 gp120
分子名称: (R,R)-2,3-BUTANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Kwong, P.D, Zhou, T.
登録日2011-06-10
公開日2011-08-10
最終更新日2021-04-07
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Focused evolution of HIV-1 neutralizing antibodies revealed by structures and deep sequencing.
Science, 333, 2011
4NCK
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BU of 4nck by Molmil
Crystal Structure of Pyrococcus furiosis Rad50 R797G mutation
分子名称: CHLORIDE ION, DNA double-strand break repair Rad50 ATPase, MAGNESIUM ION, ...
著者Classen, S, Williams, G.J, Arvai, A.S, Williams, R.S.
登録日2013-10-24
公開日2014-03-05
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献ATP-driven Rad50 conformations regulate DNA tethering, end resection, and ATM checkpoint signaling.
Embo J., 33, 2014
3SGT
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BU of 3sgt by Molmil
Crystal Structure of E. coli undecaprenyl pyrophosphate synthase in complex with BPH-1299
分子名称: 2-{[4-(3,4-dimethylphenoxy)phenyl]carbamoyl}benzoic acid, Undecaprenyl pyrophosphate synthase
著者Cao, R, Liu, Y.-L, Oldfield, E.
登録日2011-06-15
公開日2012-12-19
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Antibacterial drug leads targeting isoprenoid biosynthesis.
Proc.Natl.Acad.Sci.USA, 110, 2013
3SKE
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BU of 3ske by Molmil
I. Novel HCV NS5B Polymerase Inhibitors: Discovery of Indole 2- Carboxylic Acids with C3-Heterocycles
分子名称: 1-[(2-aminopyridin-4-yl)methyl]-3-(2,4-dioxo-1,2-dihydrothieno[3,4-d]pyrimidin-3(4H)-yl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid, HCV NS5B RNA_DEPENDENT RNA POLYMERASE, PHOSPHATE ION
著者Lesburg, C.A, Anilkumar, G.N.
登録日2011-06-22
公開日2011-08-31
最終更新日2012-09-26
実験手法X-RAY DIFFRACTION (1.97 Å)
主引用文献I. Novel HCV NS5B polymerase inhibitors: discovery of indole 2-carboxylic acids with C3-heterocycles.
Bioorg.Med.Chem.Lett., 21, 2011
4NEU
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BU of 4neu by Molmil
X-ray structure of Receptor Interacting Protein 1 (RIP1)kinase domain with a 1-aminoisoquinoline inhibitor
分子名称: 1-[4-(1-aminoisoquinolin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea, MAGNESIUM ION, Receptor-interacting serine/threonine-protein kinase 1
著者Nolte, R.T, Ward, P, kahler, K.M, Campobasso, N.
登録日2013-10-30
公開日2013-11-20
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.57 Å)
主引用文献Discovery of Small Molecule RIP1 Kinase Inhibitors for the Treatment of Pathologies Associated with Necroptosis.
ACS Med Chem Lett, 4, 2013
4NLD
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BU of 4nld by Molmil
Crystal structure of the hepatitis C virus NS5B RNA-dependent RNA polymerase complex with BMS-791325 also known as (1aR,12bS)-8-cyclohexyl-n-(dimethylsulfamoyl)-11-methoxy-1a-{[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]oct-8-yl]carbonyl}-1,1a,2,12b-tetrahydrocyclopropa[d]indolo[2,1-a][2]benzazepine-5-carboxamide and 2-(4-fluorophenyl)-n-methyl-6-[(methylsulfonyl)amino]-5-(propan-2-yloxy)-1-benzofuran-3-carboxamide
分子名称: (1aR,12bS)-8-cyclohexyl-N-(dimethylsulfamoyl)-11-methoxy-1a-{[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]oct-8-yl]carbonyl}-1,1a,2,12b-tetrahydrocyclopropa[d]indolo[2,1-a][2]benzazepine-5-carboxamide, 2-(4-fluorophenyl)-N-methyl-6-[(methylsulfonyl)amino]-5-(propan-2-yloxy)-1-benzofuran-3-carboxamide, RNA-directed RNA polymerase, ...
著者Sheriff, S.
登録日2013-11-14
公開日2014-03-19
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.75 Å)
主引用文献Discovery and Preclinical Characterization of the Cyclopropylindolobenzazepine BMS-791325, A Potent Allosteric Inhibitor of the Hepatitis C Virus NS5B Polymerase.
J.Med.Chem., 57, 2014
4O0R
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BU of 4o0r by Molmil
Back pocket flexibility provides group-II PAK selectivity for type 1 kinase inhibitors
分子名称: PF-3758309, Serine/threonine-protein kinase PAK 1
著者Rouge, L, Tam, C, Wang, W.
登録日2013-12-14
公開日2014-02-12
最終更新日2019-01-30
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Back Pocket Flexibility Provides Group II p21-Activated Kinase (PAK) Selectivity for Type I 1/2 Kinase Inhibitors.
J.Med.Chem., 57, 2014
3U1Y
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BU of 3u1y by Molmil
Potent Inhibitors of LpxC for the Treatment of Gram-Negative Infections
分子名称: (2R)-N-hydroxy-2-methyl-2-(methylsulfonyl)-4-{4'-[3-(morpholin-4-yl)propoxy]biphenyl-4-yl}butanamide, UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase, ZINC ION
著者Brown, M, Abramite, J, Liu, S.
登録日2011-09-30
公開日2012-01-04
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Potent inhibitors of LpxC for the treatment of Gram-negative infections.
J.Med.Chem., 55, 2012
3U36
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BU of 3u36 by Molmil
Crystal Structure of PG9 Fab
分子名称: PG9 Fab heavy chain, PG9 Fab light chain, SULFATE ION
著者McLellan, J.S, Kwong, P.D.
登録日2011-10-04
公開日2011-11-30
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (3.281 Å)
主引用文献Structure of HIV-1 gp120 V1/V2 domain with broadly neutralizing antibody PG9.
Nature, 480, 2011
3U4B
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BU of 3u4b by Molmil
CH04H/CH02L Fab P4
分子名称: CH02 Light chain, CH04 Heavy chain
著者Pancera, M, Louder, R, Mclellan, J.S, KWong, P.D.
登録日2011-10-07
公開日2011-11-30
最終更新日2011-12-21
実験手法X-RAY DIFFRACTION (2.893 Å)
主引用文献Structure of HIV-1 gp120 V1/V2 domain with broadly neutralizing antibody PG9.
Nature, 480, 2011
3U5V
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BU of 3u5v by Molmil
Crystal structure of Max-E47
分子名称: NITRATE ION, Protein max, Transcription factor E2-alpha chimera
著者Guarne, A, Ahmadpour, F, Gloyd, M.
登録日2011-10-11
公開日2012-03-21
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Crystal structure of the minimalist max-e47 protein chimera.
Plos One, 7, 2012
4MT0
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BU of 4mt0 by Molmil
Crystal Structure of the Open State of the Neisseria gonorrhoeae MtrE Outer Membrane Channel
分子名称: MtrE protein, SULFATE ION
著者Su, C.-C, Bolla, J.R, Yu, E.W.
登録日2013-09-18
公開日2014-08-06
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (3.292 Å)
主引用文献Crystal structure of the open state of the Neisseria gonorrhoeae MtrE outer membrane channel.
Plos One, 9, 2014
3TN8
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BU of 3tn8 by Molmil
CDK9/cyclin T in complex with CAN508
分子名称: 4-[(E)-(3,5-DIAMINO-1H-PYRAZOL-4-YL)DIAZENYL]PHENOL, Cyclin-T1, Cyclin-dependent kinase 9, ...
著者Baumli, S, Hole, A.J, Endicott, J.E.
登録日2011-09-01
公開日2012-02-15
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.95 Å)
主引用文献The CDK9 C-helix Exhibits Conformational Plasticity That May Explain the Selectivity of CAN508.
Acs Chem.Biol., 7, 2012
7ABP
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BU of 7abp by Molmil
SUGAR-BINDING AND CRYSTALLOGRAPHIC STUDIES OF AN ARABINOSE-BINDING PROTEIN MUTANT (MET108LEU) WHICH EXHIBITS ENHANCED AFFINITY AND ALTERED SPECIFICITY
分子名称: L-ARABINOSE-BINDING PROTEIN, alpha-D-fucopyranose, beta-D-fucopyranose
著者Vermersch, P.S, Tesmer, J.J.G, Quiocho, F.A.
登録日1991-04-25
公開日1991-10-15
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.67 Å)
主引用文献Sugar-binding and crystallographic studies of an arabinose-binding protein mutant (Met108Leu) that exhibits enhanced affinity and altered specificity.
Biochemistry, 30, 1991
4N1T
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BU of 4n1t by Molmil
Structure of human MTH1 in complex with TH287
分子名称: 6-(2,3-dichlorophenyl)-N~4~-methylpyrimidine-2,4-diamine, 7,8-dihydro-8-oxoguanine triphosphatase, SULFATE ION
著者Berntsson, R.P.-A, Jemth, A, Gustafsson, R, Svensson, L.M, Helleday, T, Stenmark, P.
登録日2013-10-04
公開日2014-04-16
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献MTH1 inhibition eradicates cancer by preventing sanitation of the dNTP pool.
Nature, 508, 2014
3QHT
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BU of 3qht by Molmil
Crystal Structure of the Monobody ySMB-1 bound to yeast SUMO
分子名称: GLYCEROL, Monobody ySMB-1, Ubiquitin-like protein SMT3
著者Koide, S, Gilbreth, R.N.
登録日2011-01-26
公開日2011-05-11
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Isoform-specific monobody inhibitors of small ubiquitin-related modifiers engineered using structure-guided library design.
Proc.Natl.Acad.Sci.USA, 108, 2011
4NCI
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BU of 4nci by Molmil
Crystal Structure of Pyrococcus furiosis Rad50 R805E mutation
分子名称: DNA double-strand break repair Rad50 ATPase
著者Classen, S, Williams, G.J, Arvai, A.S, Williams, R.S.
登録日2013-10-24
公開日2014-03-05
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献ATP-driven Rad50 conformations regulate DNA tethering, end resection, and ATM checkpoint signaling.
Embo J., 33, 2014
3QPZ
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BU of 3qpz by Molmil
Crystal structure of the N59A mutant of the 3-deoxy-d-manno-octulosonate 8-phosphate synthase (KDO8PS) from Neisseria meningitidis
分子名称: 2-dehydro-3-deoxyphosphooctonate aldolase, CHLORIDE ION, GLYCEROL, ...
著者Allison, T.M, Jameson, G.B, Parker, E.J, Cochrane, F.C.
登録日2011-02-14
公開日2011-04-13
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Targeting the role of a key conserved motif for substrate selection and catalysis by 3-deoxy-D-manno-octulosonate 8-phosphate synthase
Biochemistry, 50, 2011
4O0T
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Back pocket flexibility provides group-II PAK selectivity for type 1 kinase inhibitors
分子名称: 1-({1-(2-aminopyrimidin-4-yl)-2-[(2-methoxyethyl)amino]-1H-benzimidazol-6-yl}ethynyl)cyclohexanol, Serine/threonine-protein kinase PAK 1
著者Oh, A, Tam, C, Wang, W.
登録日2013-12-14
公開日2014-02-12
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Back Pocket Flexibility Provides Group II p21-Activated Kinase (PAK) Selectivity for Type I 1/2 Kinase Inhibitors.
J.Med.Chem., 57, 2014
4O0Y
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BU of 4o0y by Molmil
Back pocket flexibility provides group-II PAK selectivity for type 1 kinase inhibitors
分子名称: 4-[1-(4-amino-1,3,5-triazin-2-yl)-2-(ethylamino)-1H-benzimidazol-6-yl]-2-methylbut-3-yn-2-ol, Serine/threonine-protein kinase PAK 4
著者Rouge, L, Tam, C, Wang, W.
登録日2013-12-14
公開日2014-02-12
最終更新日2014-02-26
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Back Pocket Flexibility Provides Group II p21-Activated Kinase (PAK) Selectivity for Type I 1/2 Kinase Inhibitors.
J.Med.Chem., 57, 2014
3Q75
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Cryptococcus neoformans protein farnesyltransferase in complex with FPT-II and TKCVVM peptide
分子名称: (2S)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid, Farnesyltransferase alpha subunit, Farnesyltransferase beta subunit, ...
著者Hast, M.A, Beese, L.S.
登録日2011-01-04
公開日2011-08-03
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.14 Å)
主引用文献Structures of Cryptococcus neoformans Protein Farnesyltransferase Reveal Strategies for Developing Inhibitors That Target Fungal Pathogens.
J.Biol.Chem., 286, 2011
6YWK
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Crystal structure of SARS-CoV-2 (Covid-19) NSP3 macrodomain in complex with HEPES
分子名称: 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, MAGNESIUM ION, ...
著者Ni, X, Schroeder, M, Olieric, V, Sharpe, E.M, Wojdyla, J.A, Wang, M, Knapp, S, Chaikuad, A, Structural Genomics Consortium (SGC)
登録日2020-04-29
公開日2020-05-06
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain.
Acs Med.Chem.Lett., 12, 2021

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