4ZDL
 
 | | The crystal structure of the T325S mutant of the human holo SepSecS | | Descriptor: | (5-HYDROXY-4,6-DIMETHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE, CITRATE ANION, O-phosphoseryl-tRNA(Sec) selenium transferase | | Authors: | French, R.L, Simonovic, M. | | Deposit date: | 2015-04-17 | | Release date: | 2016-04-20 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Structural basis for early-onset neurological disorders caused by mutations in human selenocysteine synthase.
Sci Rep, 6, 2016
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5EXN
 | | 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
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4Y8X
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4Y8Z
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5QQP
 | | 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 | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2019-05-20 | | Release date: | 2019-09-18 | | Last modified: | 2021-05-12 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Structure based design of macrocyclic factor XIa inhibitors: Discovery of cyclic P1 linker moieties with improved oral bioavailability.
Bioorg.Med.Chem.Lett., 29, 2019
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5QQO
 | | 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 | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, MET-ASP-ASP-ASP-ASP-LYS-MET-ASP-ASN-GLU-CYS-THR-THR-LYS-ILE-LYS-PRO-ARG, ... | | Authors: | Sheriff, S. | | Deposit date: | 2019-05-20 | | Release date: | 2019-09-18 | | Last modified: | 2021-05-12 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure based design of macrocyclic factor XIa inhibitors: Discovery of cyclic P1 linker moieties with improved oral bioavailability.
Bioorg.Med.Chem.Lett., 29, 2019
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5QTT
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(3R,7S)-7-{[5-amino-1-(3-chloro-2-fluorophenyl)-1H-pyrazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2019-10-16 | | Release date: | 2019-12-25 | | Last modified: | 2021-05-12 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Potent, Orally Bioavailable and Efficacious Macrocyclic Inhibitors of Factor XIa. Discovery of Pyridine-Based Macrocycles Possessing Phenylazole Carboxamide P1 Groups.
J.Med.Chem., 63, 2019
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5QTU
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(3R,7S)-7-{[1-(3-chloro-2-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2019-10-16 | | Release date: | 2019-12-25 | | Last modified: | 2021-05-12 | | Method: | X-RAY DIFFRACTION (2.53 Å) | | Cite: | Potent, Orally Bioavailable and Efficacious Macrocyclic Inhibitors of Factor XIa. Discovery of Pyridine-Based Macrocycles Possessing Phenylazole Carboxamide P1 Groups.
J.Med.Chem., 63, 2019
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5QTW
 | | 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 | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2019-11-13 | | Release date: | 2020-01-29 | | Last modified: | 2021-05-12 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa.
Bioorg.Med.Chem.Lett., 30, 2020
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5QTV
 | | 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 | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2019-11-13 | | Release date: | 2020-01-29 | | Last modified: | 2021-05-12 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa.
Bioorg.Med.Chem.Lett., 30, 2020
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5QTX
 | | 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 | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2019-11-13 | | Release date: | 2020-01-29 | | Last modified: | 2021-05-12 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa.
Bioorg.Med.Chem.Lett., 30, 2020
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5QTY
 | | 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 | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2019-11-13 | | Release date: | 2020-01-29 | | Last modified: | 2021-05-12 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa.
Bioorg.Med.Chem.Lett., 30, 2020
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5EXL
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5EXM
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5QCK
 | | 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 | | Descriptor: | 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, ... | | Authors: | Sheriff, S. | | Deposit date: | 2017-08-10 | | Release date: | 2017-11-08 | | Last modified: | 2018-02-21 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212).
J. Med. Chem., 60, 2017
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5QCM
 | | 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 | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2017-08-10 | | Release date: | 2017-11-08 | | Last modified: | 2018-02-21 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212).
J. Med. Chem., 60, 2017
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5QCL
 | | 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 | | Descriptor: | 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, ... | | Authors: | Sheriff, S. | | Deposit date: | 2017-08-10 | | Release date: | 2017-11-08 | | Last modified: | 2018-02-21 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212).
J. Med. Chem., 60, 2017
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5QCN
 | | 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 | | Descriptor: | 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, ... | | Authors: | Sheriff, S. | | Deposit date: | 2017-08-10 | | Release date: | 2017-11-08 | | Last modified: | 2018-02-21 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212).
J. Med. Chem., 60, 2017
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4X6P
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4Y8Y
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5Q0E
 | | 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 | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2017-05-01 | | Release date: | 2017-07-12 | | Last modified: | 2018-02-21 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency.
Bioorg. Med. Chem. Lett., 27, 2017
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5Q0G
 | | 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 | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2017-05-01 | | Release date: | 2017-07-12 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency.
Bioorg. Med. Chem. Lett., 27, 2017
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5Q0H
 | | 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 | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2017-05-01 | | Release date: | 2017-07-12 | | Last modified: | 2018-02-21 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency.
Bioorg. Med. Chem. Lett., 27, 2017
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5Q0D
 | | 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 | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2017-05-01 | | Release date: | 2017-07-12 | | Last modified: | 2018-02-21 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency.
Bioorg. Med. Chem. Lett., 27, 2017
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5Q0F
 | | 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 | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, MET-ASP-ASP-ASP-ASP-LYS-MET-ASP-ASN-GLU-CYS-THR-THR-LYS-ILE-LYS-PRO-ARG, ... | | Authors: | Sheriff, S. | | Deposit date: | 2017-05-01 | | Release date: | 2017-07-12 | | Last modified: | 2018-02-21 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency.
Bioorg. Med. Chem. Lett., 27, 2017
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