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6PLF
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BU of 6plf by Molmil
Crystal structure of human PHGDH complexed with Compound 1
Descriptor: 1,2-ETHANEDIOL, 4-{(1S)-1-[(5-chloro-6-{[(5S)-2-oxo-1,3-oxazolidin-5-yl]methoxy}-1H-indole-2-carbonyl)amino]-2-hydroxyethyl}benzoic acid, D-3-phosphoglycerate dehydrogenase
Authors:Olland, A, Lakshminarasimhan, D, White, A, Suto, R.K.
Deposit date:2019-06-30
Release date:2019-07-24
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Inhibition of 3-phosphoglycerate dehydrogenase (PHGDH) by indole amides abrogates de novo serine synthesis in cancer cells.
Bioorg.Med.Chem.Lett., 29, 2019
5E2O
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BU of 5e2o by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR 4-[(N-{(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}-L-phenylalanyl)amino]benzoic acid
Descriptor: 1,2-ETHANEDIOL, 4-[(N-{(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}-L-phenylalanyl)amino]benzoic acid, Coagulation factor XIa light chain, ...
Authors:Wei, A.
Deposit date:2015-10-01
Release date:2015-12-09
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Novel phenylalanine derived diamides as Factor XIa inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
5E2P
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BU of 5e2p by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR N-[(1S)-1-benzyl-2-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide
Descriptor: 1,2-ETHANEDIOL, Coagulation factor XIa light chain, N-[(1S)-1-benzyl-2-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide, ...
Authors:Wei, A.
Deposit date:2015-10-01
Release date:2015-12-09
Last modified:2016-01-20
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:Novel phenylalanine derived diamides as Factor XIa inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
6R0K
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BU of 6r0k by Molmil
X-ray structure of Danio rerio histone deacetylase 6 (HDAC6) CD2 in complex with a inhibitor SS208
Descriptor: 5-[2-[(3,4-dichlorophenyl)carbonylamino]ethyl]-~{N}-oxidanyl-1,2-oxazole-3-carboxamide, Histone deacetylase 6, POTASSIUM ION, ...
Authors:Barinka, C, Ustinova, K, Motlova, L, Pavlicek, J.
Deposit date:2019-03-13
Release date:2019-10-09
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:Discovery of a New Isoxazole-3-hydroxamate-Based Histone Deacetylase 6 Inhibitor SS-208 with Antitumor Activity in Syngeneic Melanoma Mouse Models.
J.Med.Chem., 62, 2019
5EXN
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BU of 5exn by Molmil
FACTOR XIA (C500S [C122S]) IN COMPLEX WITH THE INHIBITOR methyl ~{N}-[4-[2-[(1~{S})-1-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Coagulation factor XIa light chain, methyl ~{N}-[4-[2-[(1~{S})-1-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate
Authors:Sheriff, S.
Deposit date:2015-11-23
Release date:2016-04-13
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.49 Å)
Cite:Orally bioavailable pyridine and pyrimidine-based Factor XIa inhibitors: Discovery of the methyl N-phenyl carbamate P2 prime group
Bioorg.Med.Chem., 24, 2016
5EXL
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BU of 5exl by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR 4-(aminomethyl)-~{N}-[(1~{S})-1-[4-(3-oxidanyl-1~{H}-indazol-5-yl)pyridin-2-yl]-2-phenyl-ethyl]cyclohexane-1-carboxamide
Descriptor: 1,2-ETHANEDIOL, 4-(aminomethyl)-~{N}-[(1~{S})-1-[4-(3-oxidanyl-1~{H}-indazol-5-yl)pyridin-2-yl]-2-phenyl-ethyl]cyclohexane-1-carboxamide, Coagulation factor XIa light chain, ...
Authors:Wei, A.
Deposit date:2015-11-23
Release date:2016-04-13
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Orally bioavailable pyridine and pyrimidine-based Factor XIa inhibitors: Discovery of the methyl N-phenyl carbamate P2 prime group
Bioorg.Med.Chem., 24, 2016
5EXM
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BU of 5exm by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl ~{N}-[4-[2-[(1~{S})-1-[[4-(aminomethyl)cyclohexyl]carbonylamino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate
Descriptor: 1,2-ETHANEDIOL, Coagulation factor XIa light chain, SULFATE ION, ...
Authors:Wei, A.
Deposit date:2015-11-23
Release date:2016-04-13
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Orally bioavailable pyridine and pyrimidine-based Factor XIa inhibitors: Discovery of the methyl N-phenyl carbamate P2 prime group
Bioorg.Med.Chem., 24, 2016
5Z65
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BU of 5z65 by Molmil
Crystal structure of porcine aminopeptidase N ectodomain in functional form
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-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Sun, Y.G, Li, R, Jiang, L.G, Qiao, S.L, Zhang, G.P.
Deposit date:2018-01-22
Release date:2019-01-02
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Characterization of the interaction between recombinant porcine aminopeptidase N and spike glycoprotein of porcine epidemic diarrhea virus.
Int. J. Biol. Macromol., 117, 2018
7KGZ
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BU of 7kgz by Molmil
FMN-binding beta-glucuronidase from Roseburia hominis
Descriptor: Beta-glucuronidase, CALCIUM ION, FLAVIN MONONUCLEOTIDE, ...
Authors:Walker, M.E, Redinbo, M.R.
Deposit date:2020-10-19
Release date:2021-11-10
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Microbial enzymes induce colitis by reactivating triclosan in the mouse gastrointestinal tract.
Nat Commun, 13, 2022
7KGY
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BU of 7kgy by Molmil
Beta-glucuronidase from Faecalibacterium prausnitzii bound to the inhibitor UNC10201652-glucuronide
Descriptor: 8-(4-beta-D-glucopyranuronosylpiperazin-1-yl)-5-(morpholin-4-yl)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3 -c]isoquinoline, Beta-glucuronidase, GLYCEROL
Authors:Simpson, J.B, Redinbo, M.R.
Deposit date:2020-10-19
Release date:2021-11-10
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Microbial enzymes induce colitis by reactivating triclosan in the mouse gastrointestinal tract.
Nat Commun, 13, 2022
6ILN
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BU of 6iln by Molmil
Cryo-EM structure of full Echovirus 6 particle at PH 5.5
Descriptor: Capsid protein VP1, Capsid protein VP2, Capsid protein VP3, ...
Authors:Gao, G.F, Liu, S, Zhao, X, Peng, R.
Deposit date:2018-10-19
Release date:2019-05-15
Last modified:2024-03-27
Method:ELECTRON MICROSCOPY (3.4 Å)
Cite:Human Neonatal Fc Receptor Is the Cellular Uncoating Receptor for Enterovirus B.
Cell, 177, 2019
6ILL
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BU of 6ill by Molmil
Cryo-EM structure of Echovirus 6 complexed with its uncoating receptor FcRn at PH 5.5
Descriptor: Capsid protein VP1, Capsid protein VP2, Capsid protein VP3, ...
Authors:Gao, G.F, Liu, S, Zhao, X, Peng, R.
Deposit date:2018-10-19
Release date:2019-05-15
Last modified:2024-03-27
Method:ELECTRON MICROSCOPY (3.8 Å)
Cite:Human Neonatal Fc Receptor Is the Cellular Uncoating Receptor for Enterovirus B.
Cell, 177, 2019
6ILM
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BU of 6ilm by Molmil
Cryo-EM structure of Echovirus 6 complexed with its uncoating receptor FcRn at PH 7.4
Descriptor: Beta-2-microglobulin, Capsid protein VP1, Capsid protein VP2, ...
Authors:Gao, G.F, Liu, S, Zhao, X, Peng, R.
Deposit date:2018-10-19
Release date:2019-05-15
Last modified:2019-11-06
Method:ELECTRON MICROSCOPY (3.4 Å)
Cite:Human Neonatal Fc Receptor Is the Cellular Uncoating Receptor for Enterovirus B.
Cell, 177, 2019
6THV
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BU of 6thv by Molmil
X-ray structure of the Danio rerio histone deacetylase 6 (HDAC6; catalytic domain 2) in complex with Tubastatin A
Descriptor: 1,2-ETHANEDIOL, 4-[(2-methyl-3,4-dihydro-1~{H}-pyrido[4,3-b]indol-5-yl)methyl]-~{N}-oxidanyl-benzamide, DI(HYDROXYETHYL)ETHER, ...
Authors:Barinka, C, Motlova, L, Svoboda, M.
Deposit date:2019-11-21
Release date:2020-07-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Structural and in Vivo Characterization of Tubastatin A, a Widely Used Histone Deacetylase 6 Inhibitor.
Acs Med.Chem.Lett., 11, 2020
6ILO
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BU of 6ilo by Molmil
Cryo-EM structure of empty Echovirus 6 particle at PH 7.4
Descriptor: Capsid protein VP1, Capsid protein VP2, Capsid protein VP3
Authors:Gao, G.F, Liu, S, Zhao, X, Peng, R.
Deposit date:2018-10-19
Release date:2019-05-15
Last modified:2024-03-27
Method:ELECTRON MICROSCOPY (3.2 Å)
Cite:Human Neonatal Fc Receptor Is the Cellular Uncoating Receptor for Enterovirus B.
Cell, 177, 2019
6ILK
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BU of 6ilk by Molmil
Cryo-EM structure of Echovirus 6 complexed with its attachment receptor CD55 at PH 7.4
Descriptor: Capsid protein VP1, Capsid protein VP2, Capsid protein VP3, ...
Authors:Gao, G.F, Liu, S, Zhao, X, Peng, R.
Deposit date:2018-10-18
Release date:2019-05-15
Last modified:2019-11-06
Method:ELECTRON MICROSCOPY (3 Å)
Cite:Human Neonatal Fc Receptor Is the Cellular Uncoating Receptor for Enterovirus B.
Cell, 177, 2019
6ILJ
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BU of 6ilj by Molmil
Cryo-EM structure of Echovirus 6 complexed with its attachment receptor CD55 at PH 5.5
Descriptor: Capsid protein VP1, Capsid protein VP2, Capsid protein VP3, ...
Authors:Gao, G.F, Liu, S, Zhao, X, Peng, R.
Deposit date:2018-10-18
Release date:2019-05-15
Last modified:2019-11-06
Method:ELECTRON MICROSCOPY (3.6 Å)
Cite:Human Neonatal Fc Receptor Is the Cellular Uncoating Receptor for Enterovirus B.
Cell, 177, 2019
6ILP
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BU of 6ilp by Molmil
Cryo-EM structure of full Echovirus 6 particle at PH 7.4
Descriptor: Capsid protein VP1, Capsid protein VP2, Capsid protein VP3, ...
Authors:Gao, G.F, Liu, S, Zhao, X, Peng, R.
Deposit date:2018-10-19
Release date:2019-05-15
Last modified:2024-03-27
Method:ELECTRON MICROSCOPY (2.9 Å)
Cite:Human Neonatal Fc Receptor Is the Cellular Uncoating Receptor for Enterovirus B.
Cell, 177, 2019
5TKT
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BU of 5tkt by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL ((12E,15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,12,16(19)-HEXAEN-5-YL)CARBAMATE
Descriptor: 1,2-ETHANEDIOL, Factor XIa (Light Chain), METHYL ((12E,15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2, ...
Authors:Sheriff, S.
Deposit date:2016-10-07
Release date:2017-03-01
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:Structure-Based Design of Macrocyclic Factor XIa Inhibitors: Discovery of the Macrocyclic Amide Linker.
J. Med. Chem., 60, 2017
5WB6
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BU of 5wb6 by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(11S)-11-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-6-fluoro-2-oxo-1,3,4,10,11,13-hexahydro-2H-5,9:15,12-di(azeno)-1,13-benzodiazacycloheptadecin-18-yl]carbamate
Descriptor: 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ...
Authors:Sheriff, S.
Deposit date:2017-06-28
Release date:2017-08-02
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Macrocyclic factor XIa inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
5TKU
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BU of 5tku by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL ((15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE
Descriptor: 1,2-ETHANEDIOL, Factor XIa (Light Chain), METHYL ((15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2,7~]N ONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE, ...
Authors:Sheriff, S.
Deposit date:2016-10-07
Release date:2017-03-01
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:Structure-Based Design of Macrocyclic Factor XIa Inhibitors: Discovery of the Macrocyclic Amide Linker.
J. Med. Chem., 60, 2017
5TKS
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BU of 5tks by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR ((15S)-18-CHLORO- 15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2- PROPENOYL)AMINO)-17,19-DIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE
Descriptor: ((15S)-18-CHLORO- 15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2- PROPENOYL)AMINO)-17,19-DIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE, 1,2-ETHANEDIOL, Coagulation factor XI, ...
Authors:Sheriff, S.
Deposit date:2016-10-07
Release date:2017-03-01
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Structure-Based Design of Macrocyclic Factor XIa Inhibitors: Discovery of the Macrocyclic Amide Linker.
J. Med. Chem., 60, 2017
8JPQ
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BU of 8jpq by Molmil
SARS-CoV-2 Mpro in complex with D-5-96
Descriptor: ACETIC ACID, ALANINE, ISOLEUCINE, ...
Authors:Liu, M, Huang, H.
Deposit date:2023-06-12
Release date:2023-08-23
Last modified:2024-06-12
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:The S1'-S3' Pocket of the SARS-CoV-2 Main Protease Is Critical for Substrate Selectivity and Can Be Targeted with Covalent Inhibitors.
Angew.Chem.Int.Ed.Engl., 62, 2023
6ZW1
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BU of 6zw1 by Molmil
X-ray structure of Danio rerio histone deacetylase 6 (HDAC6) CD2 in complex with an inhibitor SW101
Descriptor: 1-[[4-(oxidanylcarbamoyl)phenyl]methyl]-3,4-dihydro-2~{H}-quinoline-6-carboxamide, GLYCEROL, Histone deacetylase 6, ...
Authors:Barinka, C, Motlova, L, Ustinova, K.
Deposit date:2020-07-27
Release date:2021-08-04
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.13 Å)
Cite:Tetrahydroquinoline-Capped Histone Deacetylase 6 Inhibitor SW-101 Ameliorates Pathological Phenotypes in a Charcot-Marie-Tooth Type 2A Mouse Model.
J.Med.Chem., 64, 2021
7BZG
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BU of 7bzg by Molmil
Structure of Bacillus subtilis HxlR, wild type in complex with formaldehyde and DNA
Descriptor: 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, DI(HYDROXYETHYL)ETHER, DNA (5'-D(*CP*AP*GP*TP*AP*TP*CP*CP*TP*CP*GP*AP*GP*GP*AP*TP*AP*CP*TP*G)-3'), ...
Authors:Zhu, R, Chen, P.R.
Deposit date:2020-04-27
Release date:2021-02-03
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Genetically encoded formaldehyde sensors inspired by a protein intra-helical crosslinking reaction.
Nat Commun, 12, 2021

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