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6LCU
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BU of 6lcu by Molmil
structure of maltooligosyltrehalose synthase from Arthrobacter ramosus
分子名称: MTSase
著者Chen, C, Su, L, Wu, L, Zhou, J, Wu, J.
登録日2019-11-20
公開日2020-11-25
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献structure of maltooligosyltrehalose synthase from Arthrobacter ramosus
To Be Published
6LFM
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BU of 6lfm by Molmil
Cryo-EM structure of a class A GPCR
分子名称: C-X-C chemokine receptor type 2, CHOLESTEROL, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ...
著者Liu, Z.J, Hua, T, Liu, K.W, Wu, L.J.
登録日2019-12-03
公開日2020-09-02
最終更新日2020-09-16
実験手法ELECTRON MICROSCOPY (3.5 Å)
主引用文献Structural basis of CXC chemokine receptor 2 activation and signalling.
Nature, 585, 2020
6LFO
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BU of 6lfo by Molmil
Cryo-EM structure of a class A GPCR monomer
分子名称: C-X-C chemokine receptor type 2, CHOLESTEROL, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ...
著者Liu, Z.J, Hua, T, Liu, K.W, Wu, L.J.
登録日2019-12-03
公開日2020-09-02
最終更新日2020-09-16
実験手法ELECTRON MICROSCOPY (3.4 Å)
主引用文献Structural basis of CXC chemokine receptor 2 activation and signalling.
Nature, 585, 2020
6LFL
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BU of 6lfl by Molmil
Crystal structure of a class A GPCR
分子名称: 4-[[3,4-bis(oxidanylidene)-2-[[(1~{R})-1-(4-propan-2-ylfuran-2-yl)propyl]amino]cyclobuten-1-yl]amino]-~{N},~{N}-dimethyl-3-oxidanyl-pyridine-2-carboxamide, C-X-C chemokine receptor type 2,GlgA glycogen synthase,C-X-C chemokine receptor type 2
著者Liu, Z.J, Hua, T, Liu, K.W, Wu, L.J.
登録日2019-12-03
公開日2020-09-02
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (3.2 Å)
主引用文献Structural basis of CXC chemokine receptor 2 activation and signalling.
Nature, 585, 2020
6DQ7
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BU of 6dq7 by Molmil
LINKED KDM5A JMJ DOMAIN BOUND TO THE POTENTIAL HYDROLYSIS PRODUCT OF INHIBITOR N45 i.e. 3-((6-(4-(2-cyano-3-methylbut-2-enoyl)-1,4-diazepan-1-yl)-2-(pyridin-2-yl)pyrimidin-4-yl)amino)propanoic acid
分子名称: 1,2-ETHANEDIOL, GLYCEROL, Linked KDM5A Jmj Domain, ...
著者Horton, J.R, Cheng, X.
登録日2018-06-10
公開日2019-06-12
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.852 Å)
主引用文献Structure-based Engineering of Reversible Covalent Inhibitors Against Histone Lysine Demethylase 5A
To Be Published
6DQ4
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BU of 6dq4 by Molmil
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR GSK-J1
分子名称: 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoic acid, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Horton, J.R, Cheng, X.
登録日2018-06-10
公開日2018-11-21
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.392 Å)
主引用文献Structure-Based Engineering of Irreversible Inhibitors against Histone Lysine Demethylase KDM5A.
J. Med. Chem., 61, 2018
6DQ9
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BU of 6dq9 by Molmil
Linked KDM5A JMJ Domain Bound to the Covalent Inhibitor N69 i.e. [2-((3-acrylamidophenyl)(2-(piperidin-1-yl)ethoxy)methyl)thieno[3,2-b]pyridine-7-carboxylic acid]
分子名称: 1,2-ETHANEDIOL, 2-{(R)-[3-(acryloylamino)phenyl][2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, DIMETHYL SULFOXIDE, ...
著者Horton, J.R, Cheng, X.
登録日2018-06-10
公開日2018-11-21
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.748 Å)
主引用文献Structure-Based Engineering of Irreversible Inhibitors against Histone Lysine Demethylase KDM5A.
J. Med. Chem., 61, 2018
6DQ5
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BU of 6dq5 by Molmil
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR N43 i.e. 3-((6-(4-acryloyl-1,4-diazepan-1-yl)-2-(pyridin-2-yl)pyrimidin-4-yl)amino)propanoic acid
分子名称: Linked KDM5A Jmj Domain, MANGANESE (II) ION, N-[6-(4-acryloyl-1,4-diazepan-1-yl)-2-(pyridin-2-yl)pyrimidin-4-yl]-beta-alanine
著者Horton, J.R, Cheng, X.
登録日2018-06-10
公開日2018-11-21
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.89 Å)
主引用文献Structure-Based Engineering of Irreversible Inhibitors against Histone Lysine Demethylase KDM5A.
J. Med. Chem., 61, 2018
6DQE
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BU of 6dqe by Molmil
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR N67 i.e. 2-(5-phenyl-4-(phenyl(2-(piperidin-1-yl)ethoxy)methyl)-1H-pyrazol-1-yl)isonicotinic acid
分子名称: 2-(5-phenyl-4-{(R)-phenyl[2-(piperidin-1-yl)ethoxy]methyl}-1H-pyrazol-1-yl)pyridine-4-carboxylic acid, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Horton, J.R, Cheng, X.
登録日2018-06-10
公開日2019-06-12
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.689 Å)
主引用文献To be determined
To Be Published
6DQD
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BU of 6dqd by Molmil
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR N53 i.e. 2-(5-([1,1'-biphenyl]-3-yl)-4-(1-(2-(piperidin-1-yl)ethoxy)ethyl)-1H-pyrazol-1-yl)isonicotinic acid
分子名称: 2-[5-([1,1'-biphenyl]-3-yl)-4-{(1S)-1-[2-(piperidin-1-yl)ethoxy]ethyl}-1H-pyrazol-1-yl]pyridine-4-carboxylic acid, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Horton, J.R, Cheng, X.
登録日2018-06-10
公開日2019-06-12
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.987 Å)
主引用文献To be determined
To Be Published
7C01
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BU of 7c01 by Molmil
Molecular basis for a potent human neutralizing antibody targeting SARS-CoV-2 RBD
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, CB6 heavy chain, CB6 light chain, ...
著者Shi, R, Qi, J, Wang, Q, Gao, F.G, Yan, J.
登録日2020-04-29
公開日2020-05-27
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.88 Å)
主引用文献A human neutralizing antibody targets the receptor-binding site of SARS-CoV-2.
Nature, 584, 2020
6LGT
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BU of 6lgt by Molmil
Complex structure of HPPD with an inhibitor Y16542
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 3-(2-chlorophenyl)-6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-1,5-dimethyl-quinazoline-2,4-dione, 4-hydroxyphenylpyruvate dioxygenase, ...
著者Lin, H.Y, Yang, W.C, Yang, G.F.
登録日2019-12-05
公開日2020-10-14
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.794 Å)
主引用文献Discovery of Novel Pyrazole-Quinazoline-2,4-dione Hybrids as 4-Hydroxyphenylpyruvate Dioxygenase Inhibitors.
J.Agric.Food Chem., 68, 2020
5B88
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BU of 5b88 by Molmil
RRM-like domain of DEAD-box protein, CsdA
分子名称: ATP-dependent RNA helicase DeaD
著者Xu, L, Peng, J, Zhang, J, Wu, J, Tang, Y, Shi, Y.
登録日2016-06-13
公開日2017-05-31
最終更新日2024-05-15
実験手法SOLUTION NMR
主引用文献Insights into the Structure of Dimeric RNA Helicase CsdA and Indispensable Role of Its C-Terminal Regions.
Structure, 25, 2017
5GJU
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BU of 5gju by Molmil
DEAD-box RNA helicase
分子名称: ADENOSINE MONOPHOSPHATE, ATP-dependent RNA helicase DeaD
著者Xu, L, Li, F, Wang, L, Shi, Y.
登録日2016-07-02
公開日2017-05-31
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Insights into the Structure of Dimeric RNA Helicase CsdA and Indispensable Role of Its C-Terminal Regions.
Structure, 25, 2017
6M03
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BU of 6m03 by Molmil
The crystal structure of COVID-19 main protease in apo form
分子名称: 3C-like proteinase
著者Zhang, B, Zhao, Y, Jin, Z, Liu, X, Yang, H, Rao, Z.
登録日2020-02-19
公開日2020-03-11
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structural basis for replicase polyprotein cleavage and substrate specificity of main protease from SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 119, 2022
8HWS
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BU of 8hws by Molmil
The complex structure of Omicron BA.4 RBD with BD604, S309, and S304
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, BD-604 Fab Heavy chain, BD-604 Fab Light chain, ...
著者He, Q.W, Xu, Z.P, Xie, Y.F.
登録日2023-01-02
公開日2023-12-06
実験手法ELECTRON MICROSCOPY (2.36 Å)
主引用文献An updated atlas of antibody evasion by SARS-CoV-2 Omicron sub-variants including BQ.1.1 and XBB.
Cell Rep Med, 4, 2023
8HWT
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BU of 8hwt by Molmil
SARS-CoV-2 Omicron BA.2 RBD complexed with BD-604 and S304 Fab
分子名称: BD-604 heavy chain, BD-604 light chain, S304 heavy chain, ...
著者He, Q.W, Xie, Y.
登録日2023-01-02
公開日2023-12-06
実験手法ELECTRON MICROSCOPY (2.91 Å)
主引用文献An updated atlas of antibody evasion by SARS-CoV-2 Omicron sub-variants including BQ.1.1 and XBB.
Cell Rep Med, 4, 2023
4GVJ
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BU of 4gvj by Molmil
Tyk2 (JH1) in complex with adenosine di-phosphate
分子名称: ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Non-receptor tyrosine-protein kinase TYK2
著者Liang, J, Abbema, A.V, Bao, L, Barrett, K, Beresini, M, Berezhkovskiy, L, Blair, W, Chang, C, Driscoll, J, Eigenbrot, C, Ghilardi, N, Gibbons, P, Halladay, J, Johnson, A, Kohli, P.B, Lai, Y, Liimatta, M, Mantik, P, Menghrajani, K, Murray, J, Sambrone, A, Shao, Y, Shia, S, Shin, Y, Smith, J, Sohn, S, Stanley, M, Tsui, V, Ultsch, M, Wu, L, Zhang, B, Magnuson, S.
登録日2012-08-30
公開日2013-08-14
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.03 Å)
主引用文献Lead identification of novel and selective TYK2 inhibitors.
Eur.J.Med.Chem., 67, 2013
5H65
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BU of 5h65 by Molmil
Crystal structure of human POT1 and TPP1
分子名称: Adrenocortical dysplasia protein homolog, Protection of telomeres protein 1, ZINC ION
著者Chen, C, Wu, J, Lei, M.
登録日2016-11-10
公開日2017-05-31
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structural insights into POT1-TPP1 interaction and POT1 C-terminal mutations in human cancer.
Nat Commun, 8, 2017
7YV8
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BU of 7yv8 by Molmil
Cryo-EM structure of SARS-CoV-2 Omicron BA.2 RBD in complex with golden hamster ACE2 (local refinement)
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme, Spike glycoprotein, ...
著者Zhao, Z.N, Xie, Y.F, Chai, Y, Qi, J.X, Gao, G.F.
登録日2022-08-18
公開日2023-07-19
最終更新日2023-08-02
実験手法ELECTRON MICROSCOPY (2.94 Å)
主引用文献Structural basis for receptor binding and broader interspecies receptor recognition of currently circulating Omicron sub-variants.
Nat Commun, 14, 2023
7YVU
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BU of 7yvu by Molmil
Cryo-EM structure of SARS-CoV-2 Omicron BA.2 RBD in complex with mouse ACE2 (local refinement)
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Processed angiotensin-converting enzyme 2, Spike protein S1, ...
著者Zhao, Z.N, Xie, Y.F, Chai, Y, Qi, J.X, Gao, G.F.
登録日2022-08-19
公開日2023-07-19
最終更新日2023-08-02
実験手法ELECTRON MICROSCOPY (3.2 Å)
主引用文献Structural basis for receptor binding and broader interspecies receptor recognition of currently circulating Omicron sub-variants.
Nat Commun, 14, 2023
5ZTY
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BU of 5zty by Molmil
Crystal structure of human G protein coupled receptor
分子名称: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, DI(HYDROXYETHYL)ETHER, ...
著者Li, X.T, Hua, T, Wu, L.J, Liu, Z.J.
登録日2018-05-05
公開日2019-01-30
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Crystal Structure of the Human Cannabinoid Receptor CB2
Cell, 176, 2019
6S00
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BU of 6s00 by Molmil
Crystal structure of an inverting family GH156 exosialidase from uncultured bacterium pG7 in complex with N-acetylneuraminic acid
分子名称: GLYCEROL, N-acetyl-beta-neuraminic acid, TETRAETHYLENE GLYCOL, ...
著者Bule, P, Blagova, E, Chuzel, L, Taron, C.H, Davies, G.J.
登録日2019-06-13
公開日2019-11-06
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Inverting family GH156 sialidases define an unusual catalytic motif for glycosidase action.
Nat Commun, 10, 2019
6S0E
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BU of 6s0e by Molmil
Crystal structure of an inverting family GH156 exosialidase from uncultured bacterium pG7 in complex with N-Acetyl-2,3-dehydro-2-deoxyneuraminic acid
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID, ACETATE ION, ...
著者Bule, P, Blagova, E, Chuzel, L, Taron, C.H, Davies, G.J.
登録日2019-06-14
公開日2019-11-06
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Inverting family GH156 sialidases define an unusual catalytic motif for glycosidase action.
Nat Commun, 10, 2019
6S0F
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Crystal structure of an inverting family GH156 exosialidase from uncultured bacterium pG7 in complex with 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETATE ION, GLYCEROL, ...
著者Bule, P, Blagova, E, Chuzel, L, Taron, C.H, Davies, G.J.
登録日2019-06-14
公開日2019-11-06
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Inverting family GH156 sialidases define an unusual catalytic motif for glycosidase action.
Nat Commun, 10, 2019

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