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5TJL
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Crystal structure of GTA + A trisaccharide (mercury derivative)
分子名称: Histo-blood group ABO system transferase, MERCURY (II) ION, alpha-L-fucopyranose-(1-2)-[2-acetamido-2-deoxy-alpha-D-galactopyranose-(1-3)]octyl beta-D-galactopyranoside
著者Legg, M.S.G, Gagnon, S.M.L, Evans, S.V.
登録日2016-10-04
公開日2017-06-14
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.89 Å)
主引用文献High-resolution crystal structures and STD NMR mapping of human ABO(H) blood group glycosyltransferases in complex with trisaccharide reaction products suggest a molecular basis for product release.
Glycobiology, 27, 2017
5TJO
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BU of 5tjo by Molmil
Crystal structure of GTB + B trisaccharide (mercury derivative)
分子名称: Histo-blood group ABO system transferase, MERCURY (II) ION, alpha-L-fucopyranose-(1-2)-[alpha-D-galactopyranose-(1-3)]octyl beta-D-galactopyranoside
著者Legg, M.S.G, Gagnon, S.M.L, Evans, S.V.
登録日2016-10-04
公開日2017-06-14
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.57 Å)
主引用文献High-resolution crystal structures and STD NMR mapping of human ABO(H) blood group glycosyltransferases in complex with trisaccharide reaction products suggest a molecular basis for product release.
Glycobiology, 27, 2017
5VQT
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BU of 5vqt by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 2-chloro-N-(6-cyano-3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-4-methylnaphthalen-1-yl)-N-methylacetamide (JLJ686), a Non-nucleoside Inhibitor
分子名称: 2-chloro-N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylacetamide, Reverse transcriptase/ribonuclease H, SULFATE ION, ...
著者Chan, A.H, Czyzyk, D.J, Anderson, K.S.
登録日2017-05-09
公開日2017-08-23
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.556 Å)
主引用文献Covalent inhibitors for eradication of drug-resistant HIV-1 reverse transcriptase: From design to protein crystallography.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
5VQV
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Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) Variant in Complex with N-(6-cyano-3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-4-methylnaphthalen-1-yl)-N-methylacrylamide (JLJ684), a Non-nucleoside Inhibitor
分子名称: N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylpropanamide, Reverse transcriptase/ribonuclease H, SULFATE ION, ...
著者Chan, A.H, Anderson, K.S.
登録日2017-05-09
公開日2017-08-23
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.58 Å)
主引用文献Covalent inhibitors for eradication of drug-resistant HIV-1 reverse transcriptase: From design to protein crystallography.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
5VM9
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Human Argonaute3 bound to guide RNA
分子名称: Protein argonaute-3, RNA (5'-R(P*AP*AP*AP*AP*AP*AP*AP*AP*AP*AP*AP*AP*AP*UP*U)-3'), RNA (5'-R(P*AP*AP*AP*AP*AP*AP*AP*AP*AP*AP*AP*UP*U)-3')
著者Park, M.S, Nakanishi, K.
登録日2017-04-26
公開日2017-10-18
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (3.28 Å)
主引用文献Human Argonaute3 has slicer activity.
Nucleic Acids Res., 45, 2017
5VFA
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RitR Mutant - C128D
分子名称: Response regulator
著者Han, L, Silvaggi, N.R.
登録日2017-04-07
公開日2018-04-11
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.452 Å)
主引用文献RitR is an archetype for a novel family of redox sensors in the streptococci that has evolved from two-component response regulators and is required for pneumococcal colonization.
PLoS Pathog., 14, 2018
5T0O
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Crystal Structure of a membrane protein
分子名称: CmeB
著者Su, C.-C, Yu, E.W.
登録日2016-08-16
公開日2017-09-06
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (3.15 Å)
主引用文献Structures and transport dynamics of a Campylobacter jejuni multidrug efflux pump.
Nat Commun, 8, 2017
5T18
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Crystal structure of Bruton agammabulinemia tyrosine kinase complexed with BMS-986142 aka (2s)-6-fluoro-5-[3-(8-fluoro-1-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-2-methylphenyl]-2-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1h-carbazole-8-carboxamide
分子名称: 6-Fluoro-5-(R)-(3-(S)-(8-fluoro-1-methyl-2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)-2-methylphenyl)-2-(S)-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide, Tyrosine-protein kinase BTK
著者Muckelbauer, J.K.
登録日2016-08-18
公開日2017-03-08
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Discovery of 6-Fluoro-5-(R)-(3-(S)-(8-fluoro-1-methyl-2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)-2-methylphenyl)-2-(S)-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide (BMS-986142): A Reversible Inhibitor of Bruton's Tyrosine Kinase (BTK) Conformationally Constrained by Two Locked Atropisomers.
J. Med. Chem., 59, 2016
5T1Z
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Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with Ethoxytriphenylethylene and GRIP Peptide
分子名称: 4,4'-[(1Z)-1-(4-ethoxyphenyl)but-1-ene-1,2-diyl]diphenol, Estrogen receptor, Nuclear receptor coactivator 2
著者Fanning, S.W, Rajan, S.S, Maximov, P.Y, Abderrahman, B.H, Surojeet, S, Fernandes, D.J, Fan, P, Curpan, R.F, Greene, G.L, Jordan, V.C.
登録日2016-08-22
公開日2017-08-30
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.102 Å)
主引用文献Endoxifen, 4-Hydroxytamoxifen and an Estrogenic Derivative Modulate Estrogen Receptor Complex Mediated Apoptosis in Breast Cancer.
Mol. Pharmacol., 94, 2018
5T2P
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BU of 5t2p by Molmil
Hepatitis B virus core protein Y132A mutant in complex with sulfamoylbenzamide (SBA_R01)
分子名称: 4-fluoranyl-3-(4-oxidanylpiperidin-1-yl)sulfonyl-~{N}-[3,4,5-tris(fluoranyl)phenyl]benzamide, CHLORIDE ION, Core protein, ...
著者Zhou, Z, Xu, Z.H.
登録日2016-08-24
公開日2017-02-22
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.693 Å)
主引用文献Heteroaryldihydropyrimidine (HAP) and Sulfamoylbenzamide (SBA) Inhibit Hepatitis B Virus Replication by Different Molecular Mechanisms.
Sci Rep, 7, 2017
5VQQ
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Crystal Structure of HIV-1 Reverse Transcriptase in Complex with N-(6-cyano-3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-4-methylnaphthalen-1-yl)-2-fluoro-N-methylacetamide (JLJ683), a Non-nucleoside Inhibitor
分子名称: N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-2-fluoro-N-methylacetamide, Reverse transcriptase/ribonuclease H, SULFATE ION, ...
著者Chan, A.H, Anderson, K.S.
登録日2017-05-09
公開日2017-08-23
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Covalent inhibitors for eradication of drug-resistant HIV-1 reverse transcriptase: From design to protein crystallography.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
5VQY
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Crystal Structure of HIV-1 Reverse Transcriptase (K103N, Y181C) Variant in Complex with N-(6-cyano-3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-4-methylnaphthalen-1-yl)-N-methylacrylamide (JLJ684), a Non-nucleoside Inhibitor
分子名称: N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylpropanamide, Reverse transcriptase/ribonuclease H, SULFATE ION, ...
著者Chan, A.H, Anderson, K.S.
登録日2017-05-09
公開日2017-08-23
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Covalent inhibitors for eradication of drug-resistant HIV-1 reverse transcriptase: From design to protein crystallography.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
5W4Q
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Structure of the R18A/E28A mutant of the HIV-1 capsid protein
分子名称: CHLORIDE ION, Capsid protein p24, IODIDE ION
著者Gres, A.T, Kirby, K.A, Sarafianos, S.G.
登録日2017-06-12
公開日2018-06-20
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.285 Å)
主引用文献Novel Intersubunit Interaction Critical for HIV-1 Core Assembly Defines a Potentially Targetable Inhibitor Binding Pocket.
MBio, 10, 2019
5VZX
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Crystal structure of crenezumab Fab
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Crenezumab Fab heavy chain, ...
著者Ultsch, M, Wang, W.
登録日2017-05-29
公開日2017-08-09
実験手法X-RAY DIFFRACTION (2.501 Å)
主引用文献Structure of Crenezumab Complex with Abeta Shows Loss of beta-Hairpin.
Sci Rep, 6, 2016
5W4P
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Structure of the E28A mutant of the HIV-1 capsid protein
分子名称: CHLORIDE ION, Capsid protein p24, IODIDE ION
著者Gres, A.T, Kirby, K.A, Sarafianos, S.G.
登録日2017-06-12
公開日2018-06-20
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.19 Å)
主引用文献Novel Intersubunit Interaction Critical for HIV-1 Core Assembly Defines a Potentially Targetable Inhibitor Binding Pocket.
MBio, 10, 2019
5TIO
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Crystal Structure of Human Glycine Receptor alpha-3 Bound to AM-3607
分子名称: (3S,3aS,9bS)-2-[(2H-1,3-benzodioxol-5-yl)sulfonyl]-3,5-dimethyl-1,2,3,3a,5,9b-hexahydro-4H-pyrrolo[3,4-c][1,6]naphthyridin-4-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCINE, ...
著者Shaffer, P.L, Huang, X, Chen, H.
登録日2016-10-03
公開日2017-01-18
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (3.25 Å)
主引用文献Crystal Structures of Human GlyRa3 Bound to a Novel Class of Potentiators with Efficacy in a Mouse Model of Neuropathic Pain
To Be Published
5TJN
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Crystal structure of GTB + B trisaccharide (native)
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, Histo-blood group ABO system transferase, alpha-L-fucopyranose-(1-2)-[alpha-D-galactopyranose-(1-3)]octyl beta-D-galactopyranoside
著者Legg, M.S.G, Gagnon, S.M.L, Evans, S.V.
登録日2016-10-04
公開日2017-06-14
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.47 Å)
主引用文献High-resolution crystal structures and STD NMR mapping of human ABO(H) blood group glycosyltransferases in complex with trisaccharide reaction products suggest a molecular basis for product release.
Glycobiology, 27, 2017
5T5U
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BU of 5t5u by Molmil
Crystal structure of Aspergillus fumigatus N-myristoyl transferase in complex with myristoyl CoA and a methylpyridyl-dipihenyl-pyridine ligand
分子名称: 2-methyl-3-({[3'-(piperidin-4-yl)[1,1'-biphenyl]-4-yl]oxy}methyl)pyridine, Glycylpeptide N-tetradecanoyltransferase, TETRADECANOYL-COA
著者Robinson, D.A, Wyatt, P.G.
登録日2016-08-31
公開日2017-09-13
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Design and Synthesis of Brain Penetrant Trypanocidal N-Myristoyltransferase Inhibitors.
J. Med. Chem., 60, 2017
5TA2
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Discovery of a Potent Cyclophilin Inhibitor (Compound 7) based on Structural Simplification of Sanglifehrin A
分子名称: 11-[(3-hydroxyphenyl)methyl]-18-methoxy-2,17-dimethyl-14-(propan-2-yl)-3-oxa-9,12,15,28-tetraazatricyclo[21.3.1.1~5,9~]octacosa-1(27),21,23,25-tetraene-4,10,13,16-tetrone, Peptidyl-prolyl cis-trans isomerase A
著者Appleby, T.C, Steadman, V, Pettit, S, Schmitz, U, Mackman, R.L, Schultz, B.
登録日2016-09-09
公開日2017-01-25
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.48 Å)
主引用文献Discovery of Potent Cyclophilin Inhibitors Based on the Structural Simplification of Sanglifehrin A.
J. Med. Chem., 60, 2017
5TA4
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Discovery of a Potent Cyclophilin Inhibitor (Compound 8) based on Structural Simplification of Sanglifehrin A
分子名称: 18-methoxy-2,11,17-trimethyl-14-(propan-2-yl)-3-oxa-9,12,15,28-tetraazatricyclo[21.3.1.1~5,9~]octacosa-1(27),21,23,25-tetraene-4,10,13,16-tetrone, Peptidyl-prolyl cis-trans isomerase A, SULFATE ION
著者Appleby, T.C, Steadman, V, Pettit, S, Schmitz, U, Mackman, R.L, Schultz, B.
登録日2016-09-09
公開日2017-01-25
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Discovery of Potent Cyclophilin Inhibitors Based on the Structural Simplification of Sanglifehrin A.
J. Med. Chem., 60, 2017
5TF1
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Structure of chimeric 02-CC Fab, a VRC01-like germline antibody
分子名称: 02-CC Fab Heavy chain, O2-CC Fab Light Chain
著者Pancera, M.
登録日2016-09-23
公開日2016-11-16
最終更新日2019-12-11
実験手法X-RAY DIFFRACTION (1.858 Å)
主引用文献Differences in Allelic Frequency and CDRH3 Region Limit the Engagement of HIV Env Immunogens by Putative VRC01 Neutralizing Antibody Precursors.
Cell Rep, 17, 2016
5TH4
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Crystal Structure of 1-hydroxypyridine-2(1H)-thione bound to human carbonic anhydrase 2 L198G
分子名称: 1-hydroxy-2-sulfanylpyridinium, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
著者Dick, B, Cohen, S.
登録日2016-09-29
公開日2017-04-26
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.47 Å)
主引用文献Effect of donor atom identity on metal-binding pharmacophore coordination.
J. Biol. Inorg. Chem., 22, 2017
5TVP
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SUMO2 bound to Mouse Tdp2 catalytic domain with a 5'-phosphorylated DNA ternary complex
分子名称: 1,2-ETHANEDIOL, CHLORIDE ION, DNA (5'-D(P*CP*CP*GP*AP*AP*TP*TP*CP*G)-3'), ...
著者Schellenberg, M.J, Williams, R.S.
登録日2016-11-09
公開日2017-10-11
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.399 Å)
主引用文献ZATT (ZNF451)-mediated resolution of topoisomerase 2 DNA-protein cross-links.
Science, 357, 2017
5TXF
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Crystal structure of Lecithin:cholesterol acyltransferase (LCAT) in a closed conformation
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Phosphatidylcholine-sterol acyltransferase, ...
著者Manthei, K.A, Glukhova, A, Tesmer, J.J.G.
登録日2016-11-16
公開日2017-10-25
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (3.1 Å)
主引用文献A retractable lid in lecithin:cholesterol acyltransferase provides a structural mechanism for activation by apolipoprotein A-I.
J. Biol. Chem., 292, 2017
5TZU
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Crystal structure of human CD47 ECD bound to Fab of B6H12.2
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, ...
著者Cardoso, R.M.F.
登録日2016-11-22
公開日2017-03-15
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Anti-leukemic activity and tolerability of anti-human CD47 monoclonal antibodies.
Blood Cancer J, 7, 2017

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