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7D13
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BU of 7d13 by Molmil
NERP-2 in a HFIP solution
Descriptor: Neurosecretory protein VGF
Authors:Park, O, Cheong, C, Jeon, Y.
Deposit date:2020-09-13
Release date:2020-11-11
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:Structure of neuroendocrine regulatory peptide-2 in membrane-mimicking environments.
Peptide Science, 2020
7D16
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BU of 7d16 by Molmil
NERP-2 in a DPC solution
Descriptor: Neurosecretory protein VGF
Authors:Park, O, Cheong, C, Jeon, Y.
Deposit date:2020-09-13
Release date:2020-11-11
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:Structure of neuroendocrine regulatory peptide-2 in membrane-mimicking environments.
Peptide Science, 2020
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
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
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
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
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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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
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
6V3K
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BU of 6v3k by Molmil
Structure of HIV cleaved synaptic complex (CSC) intasome bound with magnesium and INSTI XZ419 (compound 4c)
Descriptor: 4-azanyl-N-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-6-(5-oxidanylpentyl)-1,8-naphthyridine-3-carboxamide, Chimeric Sso7d and HIV-1 integrase, MAGNESIUM ION, ...
Authors:Lyumkis, D, Jozwik, I.K, Passos, D.
Deposit date:2019-11-25
Release date:2020-02-12
Last modified:2024-03-06
Method:ELECTRON MICROSCOPY (3.4 Å)
Cite:Structural basis for strand-transfer inhibitor binding to HIV intasomes.
Science, 367, 2020
5U1C
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BU of 5u1c by Molmil
Structure of tetrameric HIV-1 Strand Transfer Complex Intasome
Descriptor: DNA (11-MER), DNA (23-MER), DNA (37-MER), ...
Authors:Lyumkis, D, Passos, D.
Deposit date:2016-11-28
Release date:2017-01-11
Last modified:2024-03-13
Method:ELECTRON MICROSCOPY (3.9 Å)
Cite:Cryo-EM structures and atomic model of the HIV-1 strand transfer complex intasome.
Science, 355, 2017
6PUW
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BU of 6puw by Molmil
Structure of HIV cleaved synaptic complex (CSC) intasome bound with magnesium and Bictegravir (BIC)
Descriptor: Bictegravir, Chimeric Sso7d and HIV-1 integrase, MAGNESIUM ION, ...
Authors:Lyumkis, D, Jozwik, I.K, Passos, D.
Deposit date:2019-07-18
Release date:2020-02-12
Last modified:2024-03-20
Method:ELECTRON MICROSCOPY (2.9 Å)
Cite:Structural basis for strand-transfer inhibitor binding to HIV intasomes.
Science, 367, 2020
6PUZ
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BU of 6puz by Molmil
Structure of HIV cleaved synaptic complex (CSC) intasome bound with magnesium and INSTI XZ446 (compound 4f)
Descriptor: 4-azanyl-N-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-6-[2-(phenylsulfonyl)ethyl]-1,8-naphthyridine-3-carboxamide, Chimeric Sso7d and HIV-1 integrase, MAGNESIUM ION, ...
Authors:Lyumkis, D, Jozwik, I.K, Passos, D.
Deposit date:2019-07-18
Release date:2020-02-12
Last modified:2024-03-20
Method:ELECTRON MICROSCOPY (2.8 Å)
Cite:Structural basis for strand-transfer inhibitor binding to HIV intasomes.
Science, 367, 2020
6PUY
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BU of 6puy by Molmil
Structure of HIV cleaved synaptic complex (CSC) intasome bound with magnesium and INSTI XZ426 (compound 4d)
Descriptor: 4-amino-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-6-(6-hydroxyhexyl)-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxamide, Chimeric Sso7d and HIV-1 integrase, MAGNESIUM ION, ...
Authors:Lyumkis, D, Jozwik, I.K, Passos, D.
Deposit date:2019-07-18
Release date:2020-02-12
Last modified:2024-03-20
Method:ELECTRON MICROSCOPY (2.8 Å)
Cite:Structural basis for strand-transfer inhibitor binding to HIV intasomes.
Science, 367, 2020
6PUT
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BU of 6put by Molmil
Structure of HIV cleaved synaptic complex (CSC) intasome bound with calcium
Descriptor: CALCIUM ION, Chimeric Sso7d and HIV-1 integrase, ZINC ION, ...
Authors:Lyumkis, D, Jozwik, I.K, Passos, D.
Deposit date:2019-07-18
Release date:2020-02-12
Last modified:2024-03-20
Method:ELECTRON MICROSCOPY (2.9 Å)
Cite:Structural basis for strand-transfer inhibitor binding to HIV intasomes.
Science, 367, 2020
2KCC
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BU of 2kcc by Molmil
Solution Structure of biotinoyl domain from human acetyl-CoA carboxylase 2
Descriptor: Acetyl-CoA carboxylase 2
Authors:Lee, C, Cheong, H, Ryu, K, Lee, J, Lee, W, Jeon, Y, Cheong, C.
Deposit date:2008-12-19
Release date:2009-02-17
Last modified:2023-09-27
Method:SOLUTION NMR
Cite:Biotinoyl domain of human acetyl-CoA carboxylase: Structural insights into the carboxyl transfer mechanism.
Proteins, 72, 2008
2KSD
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BU of 2ksd by Molmil
Backbone structure of the membrane domain of E. coli histidine kinase receptor ArcB, Center for Structures of Membrane Proteins (CSMP) target 4310C
Descriptor: Aerobic respiration control sensor protein arcB
Authors:Maslennikov, I, Klammt, C, Hwang, E, Kefala, G, Kwiatkowski, W, Jeon, Y, Choe, S, Center for Structures of Membrane Proteins (CSMP)
Deposit date:2010-01-02
Release date:2010-03-02
Last modified:2012-12-05
Method:SOLUTION NMR
Cite:Membrane domain structures of three classes of histidine kinase receptors by cell-free expression and rapid NMR analysis.
Proc.Natl.Acad.Sci.USA, 107, 2010

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