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5QTV
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BU of 5qtv by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecin-14-yl]carbamate
分子名称: 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ...
著者Sheriff, S.
登録日2019-11-13
公開日2020-01-29
最終更新日2021-05-12
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa.
Bioorg.Med.Chem.Lett., 30, 2020
5QTX
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FACTOR XIA IN COMPLEX WITH THE INHIBITOR ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecine-2-carboxylate
分子名称: 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ...
著者Sheriff, S.
登録日2019-11-13
公開日2020-01-29
最終更新日2021-05-12
実験手法X-RAY DIFFRACTION (2.07 Å)
主引用文献Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa.
Bioorg.Med.Chem.Lett., 30, 2020
5QTY
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BU of 5qty by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-15-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecine-2-carboxylate
分子名称: 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ...
著者Sheriff, S.
登録日2019-11-13
公開日2020-01-29
最終更新日2021-05-12
実験手法X-RAY DIFFRACTION (1.89 Å)
主引用文献Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa.
Bioorg.Med.Chem.Lett., 30, 2020
5DDS
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BU of 5dds by Molmil
Crystal structure of aminotransferase CrmG from Actinoalloteichus sp. WH1-2216-6 in complex with PLP
分子名称: ACETIC ACID, CrmG, GLYCEROL, ...
著者Xu, J, Feng, Z, Liu, J.
登録日2015-08-25
公開日2016-08-10
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Biochemical and Structural Insights into the Aminotransferase CrmG in Caerulomycin Biosynthesis
Acs Chem.Biol., 11, 2016
5DDW
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Crystal structure of aminotransferase CrmG from Actinoalloteichus sp. WH1-2216-6 in complex with the PMP external aldimine adduct with Caerulomycin M
分子名称: CrmG, GLYCEROL, [5-hydroxy-4-({(E)-[(4-hydroxy-2,2'-bipyridin-6-yl)methylidene]amino}methyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate
著者Xu, J, Feng, Z, Liu, J.
登録日2015-08-25
公開日2016-08-10
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Biochemical and Structural Insights into the Aminotransferase CrmG in Caerulomycin Biosynthesis
Acs Chem.Biol., 11, 2016
5DDU
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BU of 5ddu by Molmil
Crystal structure of aminotransferase CrmG from Actinoalloteichus sp. WH1-2216-6 in complex with PMP
分子名称: 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, CrmG, GLYCEROL, ...
著者Xu, J, Feng, Z, Liu, J.
登録日2015-08-25
公開日2016-08-10
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (2.46 Å)
主引用文献Biochemical and Structural Insights into the Aminotransferase CrmG in Caerulomycin Biosynthesis
Acs Chem.Biol., 11, 2016
2XK9
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Structural analysis of checkpoint kinase 2 (Chk2) in complex with inhibitor PV1533
分子名称: CHECKPOINT KINASE 2, N-{4-[(1E)-N-(N-hydroxycarbamimidoyl)ethanehydrazonoyl]phenyl}-7-nitro-1H-indole-2-carboxamide
著者Lountos, G.T, Jobson, A.G, Tropea, J.E, Self, C, Shoemaker, R.H, Pommier, Y, Waugh, D.S.
登録日2010-07-07
公開日2011-07-20
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Structural Characterization of Inhibitor Complexes with Checkpoint Kinase 2 (Chk2), a Drug Target for Cancer Therapy.
J.Struct.Biol., 176, 2011
6DUV
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BU of 6duv by Molmil
Crystal structure of the second bromodomain of human BRD4 in complex with MS417 inhibitor
分子名称: 1,2-ETHANEDIOL, Bromodomain-containing protein 4, methyl [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate
著者Babault, N, Zhou, M.M.
登録日2018-06-22
公開日2019-06-26
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Role of Bound Water Molecules in Differential Recognition of Di-Acetylated Histone Peptides by the BRD4 Bromodomains
To be published
5Q0H
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BU of 5q0h by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(4R,5E,8S)-11-chloro-8-[(2,6-difluoro-4-methylbenzene-1-carbonyl)amino]-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
分子名称: 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ...
著者Sheriff, S.
登録日2017-05-01
公開日2017-07-12
最終更新日2018-02-21
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency.
Bioorg. Med. Chem. Lett., 27, 2017
4X6M
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BU of 4x6m by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR 1-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-3-[2-(aminomethyl)-5-chlorobenzyl]urea
分子名称: 1,2-ETHANEDIOL, 1-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-3-[2-(aminomethyl)-5-chlorobenzyl]urea, Coagulation factor XI, ...
著者Wei, A.
登録日2014-12-08
公開日2015-02-18
最終更新日2015-04-01
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Structure-based design of inhibitors of coagulation factor XIa with novel P1 moieties.
Bioorg.Med.Chem.Lett., 25, 2015
4X6N
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FACTOR XIA IN COMPLEX WITH THE INHIBITOR 1-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)benzyl]urea
分子名称: 1,2-ETHANEDIOL, 1-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)benzyl]urea, Coagulation factor XI, ...
著者Wei, A.
登録日2014-12-08
公開日2015-02-18
最終更新日2015-04-01
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structure-based design of inhibitors of coagulation factor XIa with novel P1 moieties.
Bioorg.Med.Chem.Lett., 25, 2015
5Q0G
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FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(3R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-3-ethyl-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate
分子名称: 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ...
著者Sheriff, S.
登録日2017-05-01
公開日2017-07-12
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency.
Bioorg. Med. Chem. Lett., 27, 2017
5Q0E
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FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(4S,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,5,6,7,8,10-octahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
分子名称: 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ...
著者Sheriff, S.
登録日2017-05-01
公開日2017-07-12
最終更新日2018-02-21
実験手法X-RAY DIFFRACTION (2.12 Å)
主引用文献Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency.
Bioorg. Med. Chem. Lett., 27, 2017
4X6P
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BU of 4x6p by Molmil
FACTOR XIA (PICHIA PASTORIS; C500S [C122S]) IN COMPLEX WITH THE INHIBITOR (2E)-N-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide
分子名称: (2E)-N-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, CITRIC ACID, ...
著者Sheriff, S.
登録日2014-12-08
公開日2015-02-18
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.93 Å)
主引用文献Structure-based design of inhibitors of coagulation factor XIa with novel P1 moieties.
Bioorg.Med.Chem.Lett., 25, 2015
4X6O
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FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl (4-{4-chloro-2-[(1S)-1-({3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]propanoyl}amino)-2-phenylethyl]-1H-imidazol-5-yl}phenyl)carbamate
分子名称: 1,2-ETHANEDIOL, Coagulation factor XI, light chain, ...
著者Wei, A.
登録日2014-12-08
公開日2015-02-18
最終更新日2015-04-01
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structure-based design of inhibitors of coagulation factor XIa with novel P1 moieties.
Bioorg.Med.Chem.Lett., 25, 2015
5Q0D
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BU of 5q0d by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate
分子名称: 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ...
著者Sheriff, S.
登録日2017-05-01
公開日2017-07-12
最終更新日2018-02-21
実験手法X-RAY DIFFRACTION (2.12 Å)
主引用文献Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency.
Bioorg. Med. Chem. Lett., 27, 2017
5Q0F
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FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(4R,5E,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
分子名称: 1,2-ETHANEDIOL, Coagulation factor XI, MET-ASP-ASP-ASP-ASP-LYS-MET-ASP-ASN-GLU-CYS-THR-THR-LYS-ILE-LYS-PRO-ARG, ...
著者Sheriff, S.
登録日2017-05-01
公開日2017-07-12
最終更新日2018-02-21
実験手法X-RAY DIFFRACTION (2.12 Å)
主引用文献Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency.
Bioorg. Med. Chem. Lett., 27, 2017
7KGY
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BU of 7kgy by Molmil
Beta-glucuronidase from Faecalibacterium prausnitzii bound to the inhibitor UNC10201652-glucuronide
分子名称: 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
著者Simpson, J.B, Redinbo, M.R.
登録日2020-10-19
公開日2021-11-10
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Microbial enzymes induce colitis by reactivating triclosan in the mouse gastrointestinal tract.
Nat Commun, 13, 2022
7KGZ
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BU of 7kgz by Molmil
FMN-binding beta-glucuronidase from Roseburia hominis
分子名称: Beta-glucuronidase, CALCIUM ION, FLAVIN MONONUCLEOTIDE, ...
著者Walker, M.E, Redinbo, M.R.
登録日2020-10-19
公開日2021-11-10
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Microbial enzymes induce colitis by reactivating triclosan in the mouse gastrointestinal tract.
Nat Commun, 13, 2022
4R5Y
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The complex structure of Braf V600E kinase domain with a novel Braf inhibitor
分子名称: 5-({(1R,1aS,6bR)-1-[5-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl}oxy)-3,4-dihydro-1,8-naphthyridin-2(1H)-one, Serine/threonine-protein kinase B-raf
著者Feng, Y, Peng, H, Zhang, Y, Liu, Y, Wei, M.
登録日2014-08-22
公開日2016-02-24
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (3.5 Å)
主引用文献BGB-283, a Novel RAF Kinase and EGFR Inhibitor, Displays Potent Antitumor Activity in BRAF-Mutated Colorectal Cancers.
Mol.Cancer Ther., 14, 2015
6C0S
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BU of 6c0s by Molmil
Factor XIA in complex with the inhibitor methyl (4-{6-[(1S)-2-[(3R)-1-acetylpiperidin-3-yl]-1-({(2E)-3-[5-chloro-2- (1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)ethyl]-3-chloropyridazin-4-yl}phenyl) carbamate
分子名称: 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ...
著者Sheriff, S.
登録日2018-01-02
公開日2018-03-07
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Pyridazine and pyridazinone derivatives as potent and selective factor XIa inhibitors.
Bioorg. Med. Chem. Lett., 28, 2018
7CJM
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SARS CoV-2 PLpro in complex with GRL0617
分子名称: 5-amino-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide, Non-structural protein 3, ZINC ION
著者Fu, Z, Huang, H.
登録日2020-07-11
公開日2020-09-02
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (3.2 Å)
主引用文献The complex structure of GRL0617 and SARS-CoV-2 PLpro reveals a hot spot for antiviral drug discovery.
Nat Commun, 12, 2021
4Y8Z
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Factor XIa in complex with the inhibitor (2E)-N-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1,2-dihydroquinolin-6-yl)-1H-imidazol-2-yl]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide
分子名称: (2E)-N-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1,2-dihydroquinolin-6-yl)-1H-imidazol-2-yl]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide, 1,2-ETHANEDIOL, Coagulation factor XIa, ...
著者Sheriff, S.
登録日2015-02-16
公開日2015-05-27
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Discovery of a Potent Parenterally Administered Factor XIa Inhibitor with Hydroxyquinolin-2(1H)-one as the P2' Moiety.
ACS Med Chem Lett, 6, 2015
4Y8Y
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Factor XIa in complex with the inhibitor methyl (4-{4-chloro-2-[(1S)-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-3-(morpholin-4-yl)-3-oxopropyl]-1H-imidazol-5-yl}phenyl)carbamate
分子名称: 1,2-ETHANEDIOL, Coagulation factor XIa, SULFATE ION, ...
著者Wei, A.
登録日2015-02-16
公開日2015-05-27
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Discovery of a Potent Parenterally Administered Factor XIa Inhibitor with Hydroxyquinolin-2(1H)-one as the P2' Moiety.
ACS Med Chem Lett, 6, 2015
4Y8X
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Factor XIa in complex with the inhibitor methyl (4-{4-chloro-2-[(1S)-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-phenylethyl]-1H-imidazol-5-yl}phenyl)carbamate
分子名称: 1,2-ETHANEDIOL, Coagulation factor XIa, SULFATE ION, ...
著者Sheriff, S.
登録日2015-02-16
公開日2015-05-27
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Discovery of a Potent Parenterally Administered Factor XIa Inhibitor with Hydroxyquinolin-2(1H)-one as the P2' Moiety.
ACS Med Chem Lett, 6, 2015

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