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6WNK
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BU of 6wnk by Molmil
Macrocyclic peptides TDI5575 that selectively inhibit the Mycobacterium tuberculosis proteasome
Descriptor: (12S,15S)-N-[(2-fluorophenyl)methyl]-10,13-dioxo-12-{2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl}-2-oxa-11,14-diazatricyclo[15.2.2.1~3,7~]docosa-1(19),3(22),4,6,17,20-hexaene-15-carboxamide, CITRIC ACID, DIMETHYLFORMAMIDE, ...
Authors:Hsu, H.C, Li, H.
Deposit date:2020-04-22
Release date:2021-04-28
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:Macrocyclic Peptides that Selectively Inhibit the Mycobacterium tuberculosis Proteasome.
J.Med.Chem., 64, 2021
6KTW
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BU of 6ktw by Molmil
structure of EanB with hercynine
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, GLYCEROL, ...
Authors:Wu, L, Liu, P.H, Zhou, J.H.
Deposit date:2019-08-29
Release date:2020-08-26
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.931 Å)
Cite:Single-Step Replacement of an Unreactive C-H Bond by a C-S Bond Using Polysulfide as the Direct Sulfur Source in the Anaerobic Ergothioneine Biosynthesis
Acs Catalysis, 10, 2020
6KU2
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BU of 6ku2 by Molmil
The structure of EanB/Y353A complex with ergothioneine covalent linked with persulfide Cys412
Descriptor: 1,2-ETHANEDIOL, BROMIDE ION, CHLORIDE ION, ...
Authors:Wu, L, Liu, P.H, Zhou, J.H.
Deposit date:2019-08-30
Release date:2020-08-26
Method:X-RAY DIFFRACTION (2.34 Å)
Cite:Single-Step Replacement of an Unreactive C-H Bond by a C-S Bond Using Polysulfide as the Direct Sulfur Source in the Anaerobic Ergothioneine Biosynthesis
Acs Catalysis, 10, 2020
6KTZ
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BU of 6ktz by Molmil
The complex structure of EanB/C412S with hercynine
Descriptor: 1,2-ETHANEDIOL, BROMIDE ION, CHLORIDE ION, ...
Authors:Wu, L, Liu, P.H, Zhou, J.H.
Deposit date:2019-08-29
Release date:2020-08-26
Method:X-RAY DIFFRACTION (2 Å)
Cite:Single-Step Replacement of an Unreactive C-H Bond by a C-S Bond Using Polysulfide as the Direct Sulfur Source in the Anaerobic Ergothioneine Biosynthesis
Acs Catalysis, 10, 2020
6KTV
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BU of 6ktv by Molmil
The structure of EanB complex with hercynine and persulfided Cys412
Descriptor: 1,2-ETHANEDIOL, 1,3-PROPANDIOL, CHLORIDE ION, ...
Authors:Wu, L, Liu, P.H, Zhou, J.H.
Deposit date:2019-08-29
Release date:2020-08-26
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Single-Step Replacement of an Unreactive C-H Bond by a C-S Bond Using Polysulfide as the Direct Sulfur Source in the Anaerobic Ergothioneine Biosynthesis
Acs Catalysis, 10, 2020
6KTX
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BU of 6ktx by Molmil
The wildtype structure of EanB
Descriptor: 1,2-ETHANEDIOL, 3[N-MORPHOLINO]PROPANE SULFONIC ACID, CHLORIDE ION, ...
Authors:Wu, L, Liu, P.H, Zhou, J.H.
Deposit date:2019-08-29
Release date:2020-08-26
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.189 Å)
Cite:Single-Step Replacement of an Unreactive C-H Bond by a C-S Bond Using Polysulfide as the Direct Sulfur Source in the Anaerobic Ergothioneine Biosynthesis
Acs Catalysis, 10, 2020
6KU1
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BU of 6ku1 by Molmil
The structure of EanB/Y353A complex with ergothioneine
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, MAGNESIUM ION, ...
Authors:Wu, L, Liu, P.H, Zhou, J.H.
Deposit date:2019-08-30
Release date:2020-08-26
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Single-Step Replacement of an Unreactive C-H Bond by a C-S Bond Using Polysulfide as the Direct Sulfur Source in the Anaerobic Ergothioneine Biosynthesis
Acs Catalysis, 10, 2020
8AG1
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BU of 8ag1 by Molmil
Crystal structure of a novel OX40 antibody
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Novel OX40 antibody heavy chain, Novel OX40 antibody light chain, ...
Authors:Gao, H, Zhou, A.
Deposit date:2022-07-19
Release date:2023-07-19
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (3.303 Å)
Cite:Structural Basis of a Novel Agonistic Anti-OX40 Antibody.
Biomolecules, 12, 2022
3BQJ
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BU of 3bqj by Molmil
VA387 polypeptide
Descriptor: va387 polypeptide
Authors:Bu, W, Mamedova, A, Tan, M, Jiang, J, Hegde, R.
Deposit date:2007-12-20
Release date:2008-04-22
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structural basis for the receptor binding specificity of Norwalk virus.
J.Virol., 82, 2008
5GQB
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BU of 5gqb by Molmil
Crystal structure of chitinase-h from O. furnacalis in complex with chitohepatose
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-amino-2-deoxy-beta-D-glucopyranose-(1-4)-2-amino-2-deoxy-beta-D-glucopyranose-(1-4)-2-amino-2-deoxy-beta-D-glucopyranose-(1-4)-2-amino-2-deoxy-beta-D-glucopyranose-(1-4)-2-amino-2-deoxy-beta-D-glucopyranose-(1-4)-2-amino-2-deoxy-beta-D-glucopyranose-(1-4)-2-amino-2-deoxy-beta-D-glucopyranose, ...
Authors:Liu, T, Zhou, Y, Chen, L, Yang, Q.
Deposit date:2016-08-06
Release date:2017-01-11
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structure, Catalysis, and Inhibition of OfChi-h, the Lepidoptera-exclusive Insect Chitinase.
J. Biol. Chem., 292, 2017
5U62
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BU of 5u62 by Molmil
Crystal structure of EED in complex with H3K27Me3 peptide and 6-(benzo[d][1,3]dioxol-4-ylmethyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-amine
Descriptor: (6S)-6-[(2H-1,3-benzodioxol-4-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-amine, GLYCEROL, Histone-lysine N-methyltransferase EZH2, ...
Authors:Bussiere, D, Shu, W.
Deposit date:2016-12-07
Release date:2017-01-11
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure-Guided Design of EED Binders Allosterically Inhibiting the Epigenetic Polycomb Repressive Complex 2 (PRC2) Methyltransferase.
J. Med. Chem., 60, 2017
5U5H
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BU of 5u5h by Molmil
Crystal structure of EED in complex with 6-(2-fluoro-5-methoxybenzyl)-1-isopropyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-amine 6-(2-fluoro-5-methoxybenzyl)-1-isopropyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-amine
Descriptor: (6S)-6-[(2-fluoro-5-methoxyphenyl)methyl]-1-(propan-2-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-amine, GLYCEROL, Polycomb protein EED
Authors:Bussiere, D, Shu, W.
Deposit date:2016-12-06
Release date:2017-01-11
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structure-Guided Design of EED Binders Allosterically Inhibiting the Epigenetic Polycomb Repressive Complex 2 (PRC2) Methyltransferase.
J. Med. Chem., 60, 2017
5H25
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BU of 5h25 by Molmil
EED in complex with PRC2 allosteric inhibitor compound 11
Descriptor: 5-(2-fluorophenyl)-2,3-dihydroimidazo[2,1-a]isoquinoline, Histone-lysine N-methyltransferase EZH2, Polycomb protein EED
Authors:Zhao, K, Zhao, M, Luo, X, Zhang, H.
Deposit date:2016-10-14
Release date:2017-01-25
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.88 Å)
Cite:Discovery of First-in-Class, Potent, and Orally Bioavailable Embryonic Ectoderm Development (EED) Inhibitor with Robust Anticancer Efficacy
J. Med. Chem., 60, 2017
5H19
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BU of 5h19 by Molmil
EED in complex with PRC2 allosteric inhibitor EED162
Descriptor: 5-(furan-2-ylmethylamino)-9-(phenylmethyl)-8,10-dihydro-7H-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile, Histone-lysine N-methyltransferase EZH2, Polycomb protein EED
Authors:Zhao, K, Zhao, M, Luo, X, Zhang, H.
Deposit date:2016-10-08
Release date:2017-01-25
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery and Molecular Basis of a Diverse Set of Polycomb Repressive Complex 2 Inhibitors Recognition by EED
PLoS ONE, 12, 2017
5U5T
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BU of 5u5t by Molmil
Crystal structure of EED in complex with H3K27Me3 peptide and 3-(benzo[d][1,3]dioxol-4-ylmethyl)piperidine-1-carboximidamide
Descriptor: (3R)-3-[(2H-1,3-benzodioxol-4-yl)methyl]piperidine-1-carboximidamide, Histone-lysine N-methyltransferase EZH2, Polycomb protein EED, ...
Authors:Bussiere, D, Shu, W.
Deposit date:2016-12-07
Release date:2017-01-11
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structure-Guided Design of EED Binders Allosterically Inhibiting the Epigenetic Polycomb Repressive Complex 2 (PRC2) Methyltransferase.
J. Med. Chem., 60, 2017
5U5K
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BU of 5u5k by Molmil
Crystal structure of EED in complex with 3-(3-methoxybenzyl)piperidine hydrochloride
Descriptor: (3R)-3-[(3-methoxyphenyl)methyl]piperidine, FORMIC ACID, Polycomb protein EED
Authors:Bussiere, D, Shu, W.
Deposit date:2016-12-06
Release date:2017-01-11
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.33 Å)
Cite:Structure-Guided Design of EED Binders Allosterically Inhibiting the Epigenetic Polycomb Repressive Complex 2 (PRC2) Methyltransferase.
J. Med. Chem., 60, 2017
4IA0
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BU of 4ia0 by Molmil
Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors
Descriptor: 5-bromo-2-{2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-6-octylpyrimidin-4(3H)-one, MAGNESIUM ION, ZINC ION, ...
Authors:Ren, J, Chen, T, Xu, Y.
Deposit date:2012-12-05
Release date:2014-01-01
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Exploration of the 5-bromopyrimidin-4(3H)-ones as potent inhibitors of PDE5.
Bioorg.Med.Chem.Lett., 23, 2013
4I9Z
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BU of 4i9z by Molmil
Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors
Descriptor: 5-bromo-2-{5-[(4-methylpiperazin-1-yl)acetyl]-2-propoxyphenyl}-6-(propan-2-yl)pyrimidin-4(3H)-one, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ...
Authors:Ren, J, Chen, T, Xu, Y.
Deposit date:2012-12-05
Release date:2014-01-01
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Exploration of the 5-bromopyrimidin-4(3H)-ones as potent inhibitors of PDE5.
Bioorg.Med.Chem.Lett., 23, 2013
7Y3E
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BU of 7y3e by Molmil
Cryo-EM structure of Arabidopsis thaliana SOS1 in an occluded state
Descriptor: HEXADECANE, Sodium/hydrogen exchanger 7
Authors:Wang, Y, Zhao, Y, Gao, Y.
Deposit date:2022-06-10
Release date:2023-08-09
Last modified:2024-05-08
Method:ELECTRON MICROSCOPY (2.8 Å)
Cite:Architecture and autoinhibitory mechanism of the plasma membrane Na + /H + antiporter SOS1 in Arabidopsis.
Nat Commun, 14, 2023
6IWI
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BU of 6iwi by Molmil
Crystal structure of PDE5A in complex with a novel inhibitor
Descriptor: MAGNESIUM ION, N-[3-(4,5-diethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-4-propoxyphenyl]-2-(4-methylpiperazin-1-yl)acetamide, ZINC ION, ...
Authors:Zhang, X.L, Xu, Y.C.
Deposit date:2018-12-05
Release date:2019-12-11
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (2.155 Å)
Cite:Pharmacokinetics-Driven Optimization of 4(3 H)-Pyrimidinones as Phosphodiesterase Type 5 Inhibitors Leading to TPN171, a Clinical Candidate for the Treatment of Pulmonary Arterial Hypertension.
J.Med.Chem., 62, 2019
6AFR
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BU of 6afr by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with 5-((4-fluoro-1H-imidazol-1-yl)methyl)quinolin-8-ol
Descriptor: 5-[(4-fluoranylimidazol-1-yl)methyl]quinolin-8-ol, Bromodomain-containing protein 4
Authors:Xing, J, Zhang, R.K, Zheng, M.Y, Luo, C, Jiang, X.R.
Deposit date:2018-08-08
Release date:2018-12-12
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (1.998 Å)
Cite:Rational design of 5-((1H-imidazol-1-yl)methyl)quinolin-8-ol derivatives as novel bromodomain-containing protein 4 inhibitors
Eur J Med Chem, 163, 2018
7OLX
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BU of 7olx by Molmil
MerTK kinase domain with type 1.5 inhibitor containing a tri-methyl pyrazole group
Descriptor: CHLORIDE ION, Tyrosine-protein kinase Mer, ~{N}-[[3-[4-[(dimethylamino)methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methyl]-~{N}-methyl-5-[3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyridin-2-yl]-1,3,4-oxadiazol-2-amine
Authors:Pflug, A, Schimpl, M, McCoull, W, Nissink, J.W.M, Winter-Holt, J.
Deposit date:2021-05-20
Release date:2021-09-15
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Optimization of an Imidazo[1,2- a ]pyridine Series to Afford Highly Selective Type I1/2 Dual Mer/Axl Kinase Inhibitors with In Vivo Efficacy.
J.Med.Chem., 64, 2021
7OLS
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BU of 7ols by Molmil
MerTK kinase domain with type 1.5 inhibitor containing a di-methyl pyrazole group
Descriptor: 5-[4-(1,5-dimethylpyrazol-4-yl)-2-methyl-phenyl]-~{N}-(imidazo[1,2-a]pyridin-6-ylmethyl)-~{N}-methyl-1,3,4-oxadiazol-2-amine, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Pflug, A, Schimpl, M, McCoull, W, Nissink, J.W.M, Winter-Holt, J.
Deposit date:2021-05-20
Release date:2021-09-15
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Optimization of an Imidazo[1,2- a ]pyridine Series to Afford Highly Selective Type I1/2 Dual Mer/Axl Kinase Inhibitors with In Vivo Efficacy.
J.Med.Chem., 64, 2021
7OLV
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BU of 7olv by Molmil
MerTK kinase domain with type 1.5 inhibitor containing a di-methyl, cyano pyrazole group
Descriptor: 4-[4-[5-[imidazo[1,2-a]pyridin-6-ylmethyl(methyl)amino]-1,3,4-oxadiazol-2-yl]-3-methyl-phenyl]-2,5-dimethyl-pyrazole-3-carbonitrile, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Pflug, A, Schimpl, M, McCoull, W, Nissink, J.W.M, Winter-Holt, J.
Deposit date:2021-05-20
Release date:2021-09-15
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.13 Å)
Cite:Optimization of an Imidazo[1,2- a ]pyridine Series to Afford Highly Selective Type I1/2 Dual Mer/Axl Kinase Inhibitors with In Vivo Efficacy.
J.Med.Chem., 64, 2021
8TQP
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BU of 8tqp by Molmil
HIV-CA Disulfide linked Hexamer bound to Quinazolin-4-one Scaffold inhibitor
Descriptor: 2-[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]-N-{(1R)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]ethyl}acetamide, Gag polyprotein
Authors:Goldstone, D.C, Barnett, M.J, Taka, J.R.H.
Deposit date:2023-08-08
Release date:2023-12-20
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Discovery, Crystallographic Studies, and Mechanistic Investigations of Novel Phenylalanine Derivatives Bearing a Quinazolin-4-one Scaffold as Potent HIV Capsid Modulators.
J.Med.Chem., 66, 2023

224004

数据于2024-08-21公开中

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