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7MBO
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BU of 7mbo by Molmil
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
5QCK
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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
5QCM
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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
5QCL
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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
5QCN
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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
6W50
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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
Descriptor: 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ...
Authors:Sheriff, S.
Deposit date:2020-03-12
Release date:2020-06-10
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Discovery of a High Affinity, Orally Bioavailable Macrocyclic FXIa Inhibitor with Antithrombotic Activity in Preclinical Species.
J.Med.Chem., 63, 2020
5QQP
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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
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
5QQO
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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
5QTT
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BU of 5qtt by Molmil
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
5QTU
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BU of 5qtu by Molmil
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
5QTW
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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
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
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
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
5QTX
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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
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
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
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
4WXI
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BU of 4wxi by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR trans-N-{(1S)-1-[4-(3-amino-2H-indazol-6-yl)pyridin-2-yl]-2-phenylethyl}-4-(aminomethyl)cyclohexanecarboxamide
Descriptor: 1,2-ETHANEDIOL, COAGULATION FACTOR XI, LIGHT CHAIN, ...
Authors:Wei, A.
Deposit date:2014-11-13
Release date:2015-01-28
Last modified:2018-08-29
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Pyridine and pyridinone-based factor XIa inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
5NGH
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BU of 5ngh by Molmil
Structure of Odorant Binding Protein 3 from Giant Panda (Ailuropoda melanoleuca)
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Odorant Binding Protein 3
Authors:Cambillau, C, Spinelli, S, Pelosi, P.
Deposit date:2017-03-17
Release date:2017-11-01
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Reverse chemical ecology: Olfactory proteins from the giant panda and their interactions with putative pheromones and bamboo volatiles.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
2XK9
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BU of 2xk9 by Molmil
Structural analysis of checkpoint kinase 2 (Chk2) in complex with inhibitor PV1533
Descriptor: CHECKPOINT KINASE 2, N-{4-[(1E)-N-(N-hydroxycarbamimidoyl)ethanehydrazonoyl]phenyl}-7-nitro-1H-indole-2-carboxamide
Authors:Lountos, G.T, Jobson, A.G, Tropea, J.E, Self, C, Shoemaker, R.H, Pommier, Y, Waugh, D.S.
Deposit date:2010-07-07
Release date:2011-07-20
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Structural Characterization of Inhibitor Complexes with Checkpoint Kinase 2 (Chk2), a Drug Target for Cancer Therapy.
J.Struct.Biol., 176, 2011
3FM9
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BU of 3fm9 by Molmil
Analysis of the Structural Determinants Underlying Discrimination between Substrate and Solvent in beta-Phosphoglucomutase Catalysis
Descriptor: Beta-phosphoglucomutase, MAGNESIUM ION
Authors:Finci, L, Lahiri, S, Peisach, E, Allen, K.N.
Deposit date:2008-12-19
Release date:2009-06-09
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Analysis of the structural determinants underlying discrimination between substrate and solvent in beta-phosphoglucomutase catalysis.
Biochemistry, 48, 2009
8PFI
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BU of 8pfi by Molmil
Crystal structure of human TLR8 in complex with compound 34
Descriptor: (3~{S})-~{N}-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]morpholine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Toll-like receptor 8, ...
Authors:Faller, M, Zink, F.
Deposit date:2023-06-16
Release date:2023-08-16
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.785 Å)
Cite:Discovery of the TLR7/8 Antagonist MHV370 for Treatment of Systemic Autoimmune Diseases.
Acs Med.Chem.Lett., 14, 2023
6DNE
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BU of 6dne by Molmil
Crystal structure of human Bromodomain-containing protein 4 (BRD4) bromodomain with MS660
Descriptor: Bromodomain-containing protein 4, N,N'-[ethane-1,2-diylbis(oxyethane-2,1-diyl)]bis{2-[(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]acetamide}
Authors:Ren, C, Zhou, M.M.
Deposit date:2018-06-06
Release date:2018-07-18
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.958 Å)
Cite:Spatially constrained tandem bromodomain inhibition bolsters sustained repression of BRD4 transcriptional activity for TNBC cell growth.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
5DDW
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BU of 5ddw by Molmil
Crystal structure of aminotransferase CrmG from Actinoalloteichus sp. WH1-2216-6 in complex with the PMP external aldimine adduct with Caerulomycin M
Descriptor: CrmG, GLYCEROL, [5-hydroxy-4-({(E)-[(4-hydroxy-2,2'-bipyridin-6-yl)methylidene]amino}methyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate
Authors:Xu, J, Feng, Z, Liu, J.
Deposit date:2015-08-25
Release date:2016-08-10
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Biochemical and Structural Insights into the Aminotransferase CrmG in Caerulomycin Biosynthesis
Acs Chem.Biol., 11, 2016
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
Descriptor: ACETIC ACID, CrmG, GLYCEROL, ...
Authors:Xu, J, Feng, Z, Liu, J.
Deposit date:2015-08-25
Release date:2016-08-10
Method:X-RAY DIFFRACTION (2.6 Å)
Cite: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
Descriptor: 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, CrmG, GLYCEROL, ...
Authors:Xu, J, Feng, Z, Liu, J.
Deposit date:2015-08-25
Release date:2016-08-10
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.46 Å)
Cite:Biochemical and Structural Insights into the Aminotransferase CrmG in Caerulomycin Biosynthesis
Acs Chem.Biol., 11, 2016
3UGL
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BU of 3ugl by Molmil
Structural and functional characterization of an anesthetic binding site in the second cysteine-rich domain of protein kinase C delta
Descriptor: PHOSPHATE ION, Proteine kinase C delta type, ZINC ION, ...
Authors:Shanmugasundararaj, S, Stehle, T, Miller, K.W.
Deposit date:2011-11-02
Release date:2012-12-12
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.357 Å)
Cite:Structural and Functional Characterization of an Anesthetic Binding Site in the Second Cysteine-Rich Domain of Protein Kinase Cdelta
Biophys.J., 103, 2012
3UFF
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BU of 3uff by Molmil
Structural and functional characterization of an anesthetic binding site in the second cysteine-rich domain of protein kinase Cdelta
Descriptor: PHOSPHATE ION, Protein kinase C delta type, ZINC ION
Authors:Shanmugasundararaj, S, Stehle, T, Miller, K.W.
Deposit date:2011-11-01
Release date:2012-12-12
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Structural and functional characterization of an anesthetic binding site in the second cysteine-rich domain of protein kinase C delta
Biophys.J., 103, 2012

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