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6JP5
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BU of 6jp5 by Molmil
Rabbit Cav1.1-Nifedipine Complex
Descriptor: 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Zhao, Y, Huang, G, Wu, J, Yan, N.
Deposit date:2019-03-25
Release date:2019-06-12
Last modified:2023-11-15
Method:ELECTRON MICROSCOPY (2.9 Å)
Cite:Molecular Basis for Ligand Modulation of a Mammalian Voltage-Gated Ca2+Channel.
Cell, 177, 2019
5B1R
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BU of 5b1r by Molmil
Crystal structure of mouse CD72a CTLD
Descriptor: ACETATE ION, B-cell differentiation antigen CD72, GLYCEROL
Authors:Shinagawa, K, Numoto, N, Tsubata, T, Ito, N.
Deposit date:2015-12-15
Release date:2016-10-19
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:CD72 negatively regulates B lymphocyte responses to the lupus-related endogenous toll-like receptor 7 ligand Sm/RNP
J.Exp.Med., 213, 2016
8QNG
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BU of 8qng by Molmil
Crystal structure of the E3 ubiquitin ligase Cbl-b with an allosteric inhibitor (benzodiazepine HTS hit compound 1)
Descriptor: 2-(morpholin-4-ylmethyl)-~{N}-[(3~{S})-2-oxidanylidene-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ...
Authors:Schimpl, M.
Deposit date:2023-09-26
Release date:2023-11-22
Last modified:2024-01-03
Method:X-RAY DIFFRACTION (2.197 Å)
Cite:Discovery of a Novel Benzodiazepine Series of Cbl-b Inhibitors for the Enhancement of Antitumor Immunity.
Acs Med.Chem.Lett., 14, 2023
1EPP
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BU of 1epp by Molmil
ENDOTHIA ASPARTIC PROTEINASE (ENDOTHIAPEPSIN) COMPLEXED WITH PD-130,693 (MAS PHE LYS+MTF STA MBA)
Descriptor: ENDOTHIAPEPSIN, N-(dimethylsulfamoyl)-L-phenylalanyl-N-[(1S,2S)-2-hydroxy-4-{[(2S)-2-methylbutyl]amino}-1-(2-methylpropyl)-4-oxobutyl]-N~6~-(methylcarbamothioyl)-L-lysinamide, SULFATE ION
Authors:Wallace, B.A, Cooper, J.B, Blundell, T.L.
Deposit date:1994-07-27
Release date:1994-12-20
Last modified:2017-11-29
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Analyses of ligand binding in five endothiapepsin crystal complexes and their use in the design and evaluation of novel renin inhibitors.
J.Med.Chem., 36, 1993
8QNH
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BU of 8qnh by Molmil
Crystal structure of the E3 ubiquitin ligase Cbl-b with an allosteric inhibitor (WO2020264398 Ex23)
Descriptor: 2-{3-[(1s,3R)-3-methyl-1-(4-methyl-4H-1,2,4-triazol-3-yl)cyclobutyl]phenyl}-6-{[(3S)-3-methylpiperidin-1-yl]methyl}-4-(trifluoromethyl)-2,3-dihydro-1H-isoindol-1-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ...
Authors:Schimpl, M.
Deposit date:2023-09-26
Release date:2023-11-22
Last modified:2024-01-03
Method:X-RAY DIFFRACTION (2.001 Å)
Cite:Discovery of a Novel Benzodiazepine Series of Cbl-b Inhibitors for the Enhancement of Antitumor Immunity.
Acs Med.Chem.Lett., 14, 2023
4I7K
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BU of 4i7k by Molmil
T4 Lysozyme L99A/M102H with toluene bound
Descriptor: 2-HYDROXYETHYL DISULFIDE, ACETATE ION, BETA-MERCAPTOETHANOL, ...
Authors:Merski, M, Shoichet, B.K.
Deposit date:2012-11-30
Release date:2013-03-27
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:The impact of introducing a histidine into an apolar cavity site on docking and ligand recognition.
J.Med.Chem., 56, 2013
4I7P
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BU of 4i7p by Molmil
T4 Lysozyme L99A/M102H with 4-bromoimidazole bound
Descriptor: 2-HYDROXYETHYL DISULFIDE, 4-bromo-1H-imidazole, ACETATE ION, ...
Authors:Merski, M, Shoichet, B.K.
Deposit date:2012-11-30
Release date:2013-03-27
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:The impact of introducing a histidine into an apolar cavity site on docking and ligand recognition.
J.Med.Chem., 56, 2013
7FR6
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BU of 7fr6 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2890147894
Descriptor: (azepan-1-yl)(2-hydroxy-3H-imidazo[4,5-b]pyridin-7-yl)methanone, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-10-20
Release date:2022-11-09
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7FR2
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BU of 7fr2 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5551425673 - (S) isomer
Descriptor: 3-cyclohexyl-N-{(2S)-1-[(9H-purin-6-yl)amino]butan-2-yl}propanamide, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-10-20
Release date:2022-11-09
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7FR5
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BU of 7fr5 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2890189003
Descriptor: 2-hydroxy-N-propyl-3H-imidazo[4,5-b]pyridine-7-carboxamide, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-10-20
Release date:2022-11-09
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7FRA
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BU of 7fra by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1343520564
Descriptor: 6-(azepane-1-sulfonyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-10-20
Release date:2022-11-09
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7FR0
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BU of 7fr0 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2890182452
Descriptor: 2-hydroxy-N-(pentan-3-yl)-3H-imidazo[4,5-b]pyridine-7-carboxamide, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-10-20
Release date:2022-11-09
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7FR7
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BU of 7fr7 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z431872694
Descriptor: 6-(azepane-1-carbonyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-10-20
Release date:2022-11-09
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7FR1
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BU of 7fr1 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1423250928
Descriptor: 1-methyl-N'-(7H-purin-6-yl)cyclopropane-1-carbohydrazide, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-10-20
Release date:2022-11-09
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7FR8
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BU of 7fr8 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2890408258 - (R) isomer
Descriptor: (2-hydroxy-3H-imidazo[4,5-b]pyridin-7-yl)[(2R)-2-methylmorpholin-4-yl]methanone, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-10-20
Release date:2022-11-09
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7FRB
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BU of 7frb by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5551426009 - (S) isomer
Descriptor: 1-methyl-N-{(2S)-3-methyl-2-[(9H-purin-6-yl)amino]butyl}cyclobutane-1-carboxamide, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-10-20
Release date:2022-11-09
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7FR4
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BU of 7fr4 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with PTERA_A26A - (S) isomer
Descriptor: 2-cyclohexyl-N-{(2S)-1-[(7H-purin-6-yl)amino]butan-2-yl}acetamide, DIMETHYL SULFOXIDE, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-10-20
Release date:2022-11-09
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7FR3
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BU of 7fr3 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with PTERA_A01A - (S) isomer
Descriptor: 3-cyclohexyl-N-{(2S)-1-[(9H-purin-6-yl)amino]butan-2-yl}propanamide, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-10-20
Release date:2022-11-09
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7FRC
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BU of 7frc by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with PTERA_A05 - (R) isomer
Descriptor: 3-cyclohexyl-N-{(2R)-2-[(1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]butyl}propanamide, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-10-20
Release date:2022-11-09
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7FRD
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BU of 7frd by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with PTERA_A25A - (S) isomer
Descriptor: 3-phenyl-N-{(2S)-1-[(7H-purin-6-yl)amino]butan-2-yl}propanamide, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-10-20
Release date:2022-11-09
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7FR9
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BU of 7fr9 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1367095370
Descriptor: N-(1-methylcyclopropyl)-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-6-sulfonamide, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-10-20
Release date:2022-11-09
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
4I7Q
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BU of 4i7q by Molmil
T4 Lysozyme L99A/M102H with 4-trifluoromethylimidazole bound
Descriptor: 2-HYDROXYETHYL DISULFIDE, 5-(trifluoromethyl)-1H-imidazole, ACETATE ION, ...
Authors:Merski, M, Shoichet, B.K.
Deposit date:2012-11-30
Release date:2013-03-27
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:The impact of introducing a histidine into an apolar cavity site on docking and ligand recognition.
J.Med.Chem., 56, 2013
4I7L
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BU of 4i7l by Molmil
T4 Lysozyme L99A/M102H with phenol bound
Descriptor: 2-HYDROXYETHYL DISULFIDE, ACETATE ION, BETA-MERCAPTOETHANOL, ...
Authors:Merski, M, Shoichet, B.K.
Deposit date:2012-11-30
Release date:2013-04-03
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.52 Å)
Cite:The impact of introducing a histidine into an apolar cavity site on docking and ligand recognition.
J.Med.Chem., 56, 2013
4I7S
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BU of 4i7s by Molmil
T4 Lysozyme L99A/M102H with 3-trifluoromethyl-5-methyl pyrazole bound
Descriptor: 2-HYDROXYETHYL DISULFIDE, 5-methyl-3-(trifluoromethyl)-1H-pyrazole, ACETATE ION, ...
Authors:Merski, M, Shoichet, B.K.
Deposit date:2012-11-30
Release date:2013-03-27
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:The impact of introducing a histidine into an apolar cavity site on docking and ligand recognition.
J.Med.Chem., 56, 2013
4Z7G
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BU of 4z7g by Molmil
Crystal structure of human IRE1 cytoplasmic kinase-RNase region - apo
Descriptor: SODIUM ION, Serine/threonine-protein kinase/endoribonuclease IRE1
Authors:Bayliss, R, Joshi, A.
Deposit date:2015-04-07
Release date:2015-05-27
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Molecular mechanisms of human IRE1 activation through dimerization and ligand binding.
Oncotarget, 6, 2015

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