Loading
PDBj
English日本語简体中文繁體中文한국어
✖
ﾒﾆｭｰPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
Search by PDB author
5QTW
DownloadVisualize
BU of 5qtw 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)-14-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-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 (2.12 Å)
主引用文献Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa.
Bioorg.Med.Chem.Lett., 30, 2020
5QTV
DownloadVisualize
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
DownloadVisualize
BU of 5qtx 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)-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
DownloadVisualize
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
5QQP
DownloadVisualize
BU of 5qqp by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(5E,8S)-8-[(4S)-4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-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2019-05-20
公開日2019-09-18
最終更新日2021-05-12
実験手法X-RAY DIFFRACTION (2.08 Å)
主引用文献Structure based design of macrocyclic factor XIa inhibitors: Discovery of cyclic P1 linker moieties with improved oral bioavailability.
Bioorg.Med.Chem.Lett., 29, 2019
5QQO
DownloadVisualize
BU of 5qqo by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(5E,8S)-8-[(6R)-6-(3-chlorophenyl)-2-oxo-1,3-oxazinan-3-yl]-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2019-05-20
公開日2019-09-18
最終更新日2021-05-12
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structure based design of macrocyclic factor XIa inhibitors: Discovery of cyclic P1 linker moieties with improved oral bioavailability.
Bioorg.Med.Chem.Lett., 29, 2019
6W50
DownloadVisualize
BU of 6w50 by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL ((10R,14S)- 14-(4-(3-CHLORO-2,6-DIFLUOROPHENYL)-6-OXO-3,6-DIHYDRO- 1(2H)-PYRIDINYL)-10-METHYL-9-OXO-8,16- DIAZATRICYCLO[13.3.1.0~2,7~]NONADECA-1(19),2,4,6,15,17- HEXAEN-5-YL)CARBAMATE
分子名称: 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ...
著者Sheriff, S.
登録日2020-03-12
公開日2020-06-10
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Discovery of a High Affinity, Orally Bioavailable Macrocyclic FXIa Inhibitor with Antithrombotic Activity in Preclinical Species.
J.Med.Chem., 63, 2020
5QCK
DownloadVisualize
BU of 5qck by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR 4-[[(2~{S},3~{R})-1-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenyl-pyrrolidin-2-yl]carbonylamino]benzoic acid
分子名称: 1,2-ETHANEDIOL, 4-[[(2~{S},3~{R})-1-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenyl-pyrrolidin-2-yl]carbonylamino]benzoic acid, Coagulation factor XI, ...
著者Sheriff, S.
登録日2017-08-10
公開日2017-11-08
最終更新日2018-02-21
実験手法X-RAY DIFFRACTION (2.64 Å)
主引用文献Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212).
J. Med. Chem., 60, 2017
5QCM
DownloadVisualize
BU of 5qcm by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl ~{N}-[4-[[(1~{S})-2-[(~{E})-3-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]phenyl]carbamate
分子名称: 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ...
著者Sheriff, S.
登録日2017-08-10
公開日2017-11-08
最終更新日2018-02-21
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212).
J. Med. Chem., 60, 2017
5QCL
DownloadVisualize
BU of 5qcl by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid
分子名称: 1,2-ETHANEDIOL, 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid, Coagulation factor XI, ...
著者Sheriff, S.
登録日2017-08-10
公開日2017-11-08
最終更新日2018-02-21
実験手法X-RAY DIFFRACTION (2.11 Å)
主引用文献Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212).
J. Med. Chem., 60, 2017
5QCN
DownloadVisualize
BU of 5qcn by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3~{S})-3-ethoxycarbonylpiperidin-1-yl]carbonyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid
分子名称: 1,2-ETHANEDIOL, 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3~{S})-3-ethoxycarbonylpiperidin-1-yl]carbonyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid, Coagulation factor XI, ...
著者Sheriff, S.
登録日2017-08-10
公開日2017-11-08
最終更新日2018-02-21
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212).
J. Med. Chem., 60, 2017
6C0S
DownloadVisualize
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
5E2O
DownloadVisualize
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
分子名称: 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, ...
著者Wei, A.
登録日2015-10-01
公開日2015-12-09
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.08 Å)
主引用文献Novel phenylalanine derived diamides as Factor XIa inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
5E2P
DownloadVisualize
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
分子名称: 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, ...
著者Wei, A.
登録日2015-10-01
公開日2015-12-09
最終更新日2016-01-20
実験手法X-RAY DIFFRACTION (2.11 Å)
主引用文献Novel phenylalanine derived diamides as Factor XIa inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
8TH2
DownloadVisualize
BU of 8th2 by Molmil
Structure of the isoflavene-forming dirigent protein PsPTS2
分子名称: Dirigent protein
著者Smith, C.A, Meng, Q, Lewis, N.G, Davin, L.B.
登録日2023-07-13
公開日2024-01-31
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Dirigent isoflavene-forming PsPTS2: 3D structure, stereochemical, and kinetic characterization comparison with pterocarpan-forming PsPTS1 homolog in pea.
J.Biol.Chem., 300, 2024
4X6M
DownloadVisualize
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
DownloadVisualize
BU of 4x6n 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-[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
4X6O
DownloadVisualize
BU of 4x6o by Molmil
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
4X6P
DownloadVisualize
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
5WB6
DownloadVisualize
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
分子名称: 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ...
著者Sheriff, S.
登録日2017-06-28
公開日2017-08-02
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Macrocyclic factor XIa inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
4Y8X
DownloadVisualize
BU of 4y8x by Molmil
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
4Y8Z
DownloadVisualize
BU of 4y8z by Molmil
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
DownloadVisualize
BU of 4y8y by Molmil
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
3OON
DownloadVisualize
BU of 3oon by Molmil
The structure of an outer membrance protein from Borrelia burgdorferi B31
分子名称: Outer membrane protein (Tpn50), SULFATE ION
著者Fan, Y, Bigelow, L, Feldman, B, Joachimiak, A, Midwest Center for Structural Genomics (MCSG)
登録日2010-08-31
公開日2010-09-22
最終更新日2019-12-04
実験手法X-RAY DIFFRACTION (1.79 Å)
主引用文献Insights into PG-binding, conformational change, and dimerization of the OmpA C-terminal domains from Salmonella enterica serovar Typhimurium and Borrelia burgdorferi.
Protein Sci., 26, 2017
4RHA
DownloadVisualize
BU of 4rha by Molmil
Structure of the C-terminal domain of outer-membrane protein OmpA from Salmonella enterica subsp. enterica serovar Typhimurium str. 14028S
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, ACETIC ACID, Outer membrane protein A, ...
著者Cuff, M.E, Skarina, T, Savchenko, A, Edwards, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG)
登録日2014-10-01
公開日2014-10-29
最終更新日2019-12-04
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Insights into PG-binding, conformational change, and dimerization of the OmpA C-terminal domains from Salmonella enterica serovar Typhimurium and Borrelia burgdorferi.
Protein Sci., 26, 2017

220113

件を2024-05-22に公開中

PDB statisticsPDBj update infoContact PDBjnumon