5QCM
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![BU of 5qcm by Molmil](/molmil-images/mine/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
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![BU of 5qcl by Molmil](/molmil-images/mine/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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5GTB
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![BU of 5gtb by Molmil](/molmil-images/mine/5gtb) | |
5QCN
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![BU of 5qcn by Molmil](/molmil-images/mine/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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8SMQ
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![BU of 8smq by Molmil](/molmil-images/mine/8smq) | Crystal Structure of the N-terminal Domain of the Cryptic Surface Protein (CD630_25440) from Clostridium difficile. | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, GLYCEROL, ... | Authors: | Minasov, G, Shuvalova, L, Brunzelle, J.S, Kiryukhina, O, Wawrzak, Z, Satchell, K.J.F, Center for Structural Biology of Infectious Diseases (CSBID), Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2023-04-26 | Release date: | 2023-05-10 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Protein target highlights in CASP15: Analysis of models by structure providers. Proteins, 91, 2023
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7CRL
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![BU of 7crl by Molmil](/molmil-images/mine/7crl) | Structure of Chloride ion pumping rhodopsin (ClR) with NTQ motif 50 ps after light activation | Descriptor: | CHLORIDE ION, Chloride pumping rhodopsin, OLEIC ACID, ... | Authors: | Yun, J.H, Liu, H, Lee, W.T, Schmidt, M. | Deposit date: | 2020-08-13 | Release date: | 2021-04-14 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Early-stage dynamics of chloride ion-pumping rhodopsin revealed by a femtosecond X-ray laser. Proc.Natl.Acad.Sci.USA, 118, 2021
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7CRY
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![BU of 7cry by Molmil](/molmil-images/mine/7cry) | Structure of Chloride ion pumping rhodopsin (ClR) with NTQ motif 100 ps after light activation (6.49 mJ/mm2) | Descriptor: | CHLORIDE ION, Chloride pumping rhodopsin, OLEIC ACID, ... | Authors: | Yun, J.H, Liu, H, Lee, W.T, Schmidt, M. | Deposit date: | 2020-08-14 | Release date: | 2021-04-14 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Early-stage dynamics of chloride ion-pumping rhodopsin revealed by a femtosecond X-ray laser. Proc.Natl.Acad.Sci.USA, 118, 2021
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7CRK
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![BU of 7crk by Molmil](/molmil-images/mine/7crk) | 2ps Structure of Chloride ion pumping rhodopsin (ClR) with NTQ motif | Descriptor: | CHLORIDE ION, Chloride pumping rhodopsin, OLEIC ACID, ... | Authors: | Yun, J.H, Liu, H, Lee, W.T, Schmidt, M. | Deposit date: | 2020-08-13 | Release date: | 2021-04-14 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Early-stage dynamics of chloride ion-pumping rhodopsin revealed by a femtosecond X-ray laser. Proc.Natl.Acad.Sci.USA, 118, 2021
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7CRX
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![BU of 7crx by Molmil](/molmil-images/mine/7crx) | Structure of Chloride ion pumping rhodopsin (ClR) with NTQ motif 100 ps after light activation (2.63mJ/mm2) | Descriptor: | CHLORIDE ION, Chloride pumping rhodopsin, OLEIC ACID, ... | Authors: | Yun, J.H, Liu, H, Lee, W.T, Schmidt, M. | Deposit date: | 2020-08-14 | Release date: | 2021-04-14 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Early-stage dynamics of chloride ion-pumping rhodopsin revealed by a femtosecond X-ray laser. Proc.Natl.Acad.Sci.USA, 118, 2021
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7CRT
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![BU of 7crt by Molmil](/molmil-images/mine/7crt) | Structure of Chloride ion pumping rhodopsin (ClR) with NTQ motif 100 ps after light activation (0.17mJ/mm2) | Descriptor: | CHLORIDE ION, Chloride pumping rhodopsin, OLEIC ACID, ... | Authors: | Yun, J.H, Liu, H, Lee, W.T, Schmidt, M. | Deposit date: | 2020-08-14 | Release date: | 2021-04-14 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Early-stage dynamics of chloride ion-pumping rhodopsin revealed by a femtosecond X-ray laser. Proc.Natl.Acad.Sci.USA, 118, 2021
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7CRS
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![BU of 7crs by Molmil](/molmil-images/mine/7crs) | Structure of Chloride ion pumping rhodopsin (ClR) with NTQ motif 100 ps after light activation (0.90mJ/mm2) | Descriptor: | CHLORIDE ION, Chloride pumping rhodopsin, OLEIC ACID, ... | Authors: | Yun, J.H, Liu, H, Lee, W.T, Schmidt, M. | Deposit date: | 2020-08-14 | Release date: | 2021-04-14 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Early-stage dynamics of chloride ion-pumping rhodopsin revealed by a femtosecond X-ray laser. Proc.Natl.Acad.Sci.USA, 118, 2021
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6LJ1
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![BU of 6lj1 by Molmil](/molmil-images/mine/6lj1) | |
6LJ2
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![BU of 6lj2 by Molmil](/molmil-images/mine/6lj2) | Crystal structure of NDM-1 in complex with heterodimer of D-captopril derivative wss02127 stereoisomer | Descriptor: | (1R)-2-[(2S)-2-methyl-3-sulfanyl-propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid, (1S)-2-[(2S)-2-methyl-3-sulfanyl-propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid, HYDROXIDE ION, ... | Authors: | Zhang, H, Ma, G. | Deposit date: | 2019-12-13 | Release date: | 2020-12-16 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Structure-guided optimization of D-captopril for discovery of potent NDM-1 inhibitors. Bioorg.Med.Chem., 29, 2020
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6LJ5
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![BU of 6lj5 by Molmil](/molmil-images/mine/6lj5) | Crystal structure of NDM-1 in complex with D-captopril derivative wss04145 | Descriptor: | 1,2-ETHANEDIOL, 1-[(2S)-2-methyl-3-sulfanyl-propanoyl]piperidine-4-carboxylic acid, Metallo-beta-lactamase type 2, ... | Authors: | Zhang, H, Ma, G. | Deposit date: | 2019-12-13 | Release date: | 2020-12-16 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.26 Å) | Cite: | Structure-guided optimization of D-captopril for discovery of potent NDM-1 inhibitors. Bioorg.Med.Chem., 29, 2020
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6LJ0
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![BU of 6lj0 by Molmil](/molmil-images/mine/6lj0) | Crystal structure of NDM-1 in complex with D-captopril derivative wss02122 | Descriptor: | (2R)-1-[(2S)-2-methyl-3-sulfanyl-propanoyl]piperidine-2-carboxylic acid, Metallo-beta-lactamase type 2, ZINC ION | Authors: | Zhang, H, Ma, G. | Deposit date: | 2019-12-13 | Release date: | 2020-12-16 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Structure-guided optimization of D-captopril for discovery of potent NDM-1 inhibitors. Bioorg.Med.Chem., 29, 2020
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6LJ4
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![BU of 6lj4 by Molmil](/molmil-images/mine/6lj4) | Crystal structure of NDM-1 in complex with D-captopril derivative wss04146 | Descriptor: | (3S)-1-[(2S)-2-methyl-3-sulfanyl-propanoyl]piperidine-3-carboxylic acid, Metallo-beta-lactamase type 2, ZINC ION | Authors: | Zhang, H, Ma, G. | Deposit date: | 2019-12-13 | Release date: | 2020-12-16 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Structure-guided optimization of D-captopril for discovery of potent NDM-1 inhibitors. Bioorg.Med.Chem., 29, 2020
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6LJ6
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![BU of 6lj6 by Molmil](/molmil-images/mine/6lj6) | |
6LIP
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![BU of 6lip by Molmil](/molmil-images/mine/6lip) | Crystal structure of NDM-1 in complex with D-captopril derivative wss0218 | Descriptor: | (2R)-1-[3-sulfanyl-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid, Metallo-beta-lactamase type 2, ZINC ION | Authors: | Zhang, H, Ma, G. | Deposit date: | 2019-12-12 | Release date: | 2020-12-16 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (0.98 Å) | Cite: | Structure-guided optimization of D-captopril for discovery of potent NDM-1 inhibitors. Bioorg.Med.Chem., 29, 2020
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6LIZ
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![BU of 6liz by Molmil](/molmil-images/mine/6liz) | |
6LJ7
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![BU of 6lj7 by Molmil](/molmil-images/mine/6lj7) | |
6LJ8
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![BU of 6lj8 by Molmil](/molmil-images/mine/6lj8) | Crystal structure of NDM-1 in complex with D-captopril derivative wss04134 | Descriptor: | 1,2-ETHANEDIOL, 2-[1-[(2S)-2-methyl-3-sulfanyl-propanoyl]piperidin-4-yl]ethanoic acid, Metallo-beta-lactamase type 2, ... | Authors: | Zhang, H, Ma, G. | Deposit date: | 2019-12-13 | Release date: | 2020-12-16 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Structure-guided optimization of D-captopril for discovery of potent NDM-1 inhibitors. Bioorg.Med.Chem., 29, 2020
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5Q0E
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![BU of 5q0e by Molmil](/molmil-images/mine/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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7MBO
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![BU of 7mbo by Molmil](/molmil-images/mine/7mbo) | FACTOR XIA (PICHIA PASTORIS; C500S [C122S]) IN COMPLEX WITH THE INHIBITOR Milvexian (BMS-986177), IUPAC NAME:(6R,10S)-10-{4-[5-chloro-2-(4-chloro-1H-1,2,3-triazol-1-yl)phenyl]-6- oxopyrimidin-1(6H)-yl}-1-(difluoromethyl)-6-methyl-1,4,7,8,9,10-hexahydro-15,11- (metheno)pyrazolo[4,3-b][1,7]diazacyclotetradecin-5(6H)-one | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Coagulation factor XIa light chain, Milvexian | Authors: | Sheriff, S. | Deposit date: | 2021-04-01 | Release date: | 2021-09-15 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (0.924 Å) | Cite: | Discovery of Milvexian, a High-Affinity, Orally Bioavailable Inhibitor of Factor XIa in Clinical Studies for Antithrombotic Therapy. J.Med.Chem., 65, 2022
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5Q0H
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![BU of 5q0h by Molmil](/molmil-images/mine/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
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![BU of 5q0d by Molmil](/molmil-images/mine/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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