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7T79
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BU of 7t79 by Molmil
CRYSTAL STRUCTURE OF GLUCOKINASE (HEXOKINASE 4) COMPLEXED WITH LIGAND AKA DIETHYL {[3-(3-{[5-(AZETIDINE-1-CARBON YL)PYRAZIN-2-YL]OXY}-5-(PROPAN-2-YLOXY)BENZAMIDO)-1H- PYRAZOL-1-YL]METHYL}PHOSPHONATE
Descriptor: Isoform 2 of Hexokinase-4, alpha-D-glucopyranose, diethyl {[3-(3-{[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy}-5-[(propan-2-yl)oxy]benzamido)-1H-pyrazol-1-yl]methyl}phosphonate
Authors:Muckelbauer, J.K.
Deposit date:2021-12-14
Release date:2022-03-02
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery of a Partial Glucokinase Activator Clinical Candidate: Diethyl ((3-(3-((5-(Azetidine-1-carbonyl)pyrazin-2-yl)oxy)-5-isopropoxybenzamido)-1 H -pyrazol-1-yl)methyl)phosphonate (BMS-820132).
J.Med.Chem., 65, 2022
7T78
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BU of 7t78 by Molmil
CRYSTAL STRUCTURE OF GLUCOKINASE (HEXOKINASE 4) COMPLEXED WITH LIGAND DIETHYL ({2-[3-(4-METHANESULFONYLPHENO XY)-5-{[(2S)-1-METHOXYPROPAN-2-YL]OXY}BENZAMIDO]-1,3-THIAZ OL-4-YL}METHYL)PHOSPHONATE
Descriptor: 1,2-ETHANEDIOL, Isoform 2 of Hexokinase-4, SODIUM ION, ...
Authors:Muckelbauer, J.K.
Deposit date:2021-12-14
Release date:2022-03-02
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery of a Partial Glucokinase Activator Clinical Candidate: Diethyl ((3-(3-((5-(Azetidine-1-carbonyl)pyrazin-2-yl)oxy)-5-isopropoxybenzamido)-1 H -pyrazol-1-yl)methyl)phosphonate (BMS-820132).
J.Med.Chem., 65, 2022
5X04
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BU of 5x04 by Molmil
12:0-ACP thioesterase from Umbellularia californica
Descriptor: Dodecanoyl-[acyl-carrier-protein] hydrolase, chloroplastic
Authors:Xue, S, Feng, Y.
Deposit date:2017-01-19
Release date:2017-10-25
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.43 Å)
Cite:Structural Insight into Acyl-ACP Thioesterase toward Substrate Specificity Design.
ACS Chem. Biol., 12, 2017
3KL1
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BU of 3kl1 by Molmil
Crystal structure of abscisic acid receptor PYL2 at 1.55 A
Descriptor: Putative uncharacterized protein At2g26040
Authors:Zhang, X, Wang, G, Chen, Z.
Deposit date:2009-11-06
Release date:2010-11-10
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Complex Structures of the Abscisic Acid Receptor PYL3/RCAR13 Reveal a Unique Regulatory Mechanism
Structure, 20, 2012
4WWI
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BU of 4wwi by Molmil
Crystal structure of the C domain of staphylococcal protein A in complex with the Fc fragment of human IgG at 2.3 Angstrom resolution
Descriptor: Ig gamma-3 chain C region, Immunoglobulin G-binding protein A
Authors:Deis, L.N, Oas, T.G.
Deposit date:2014-11-11
Release date:2015-07-15
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.307 Å)
Cite:Suppression of conformational heterogeneity at a protein-protein interface.
Proc.Natl.Acad.Sci.USA, 112, 2015
8TBF
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BU of 8tbf by Molmil
Tricomplex of RMC-7977, KRAS WT, and CypA
Descriptor: (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide, 1,2-ETHANEDIOL, GTPase KRas, ...
Authors:Tomlinson, A.C.A, Chen, A, Knox, J.E, Yano, J.K.
Deposit date:2023-06-28
Release date:2024-02-07
Last modified:2024-06-05
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Concurrent inhibition of oncogenic and wild-type RAS-GTP for cancer therapy.
Nature, 629, 2024
4WXX
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BU of 4wxx by Molmil
The crystal structure of human DNMT1(351-1600)
Descriptor: DNA (cytosine-5)-methyltransferase 1, S-ADENOSYL-L-HOMOCYSTEINE, ZINC ION
Authors:Zhang, Z.M, Song, J.
Deposit date:2014-11-14
Release date:2015-07-15
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.622 Å)
Cite:Crystal Structure of Human DNA Methyltransferase 1.
J.Mol.Biol., 427, 2015
6Z41
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BU of 6z41 by Molmil
NMR solution structure of the carbohydrate-binding module family 73 (CBM73) from Cellvibrio japonicus CjLPMO10A
Descriptor: Carbohydrate binding protein, putative, cpb33A
Authors:Madland, E, Aachmann, F.L, Courtade, G.
Deposit date:2020-05-22
Release date:2021-05-05
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:Structural and functional variation of chitin-binding domains of a lytic polysaccharide monooxygenase from Cellvibrio japonicus.
J.Biol.Chem., 297, 2021
6Z40
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BU of 6z40 by Molmil
NMR solution structure of the carbohydrate-binding module family 5 (CBM5) from Cellvibrio japonicus CjLPMO10A
Descriptor: Carbohydrate binding protein, putative, cpb33A
Authors:Madland, E, Aachmann, F.L, Courtade, G.
Deposit date:2020-05-22
Release date:2021-05-05
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:Structural and functional variation of chitin-binding domains of a lytic polysaccharide monooxygenase from Cellvibrio japonicus.
J.Biol.Chem., 297, 2021
8FYM
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BU of 8fym by Molmil
Crystal structure of Fab235 in complex with MPER peptide
Descriptor: ALA-SER-LEU-TRP-ASN-TRP-PHE-ASN-ILE-THR-ASN-TRP-LEU-TRP-TYR-ILE-LYS-LYS-LYS, CHLORIDE ION, Fab235, ...
Authors:Tan, K, Kim, M, Reinherz, E.L.
Deposit date:2023-01-26
Release date:2023-10-11
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Inadequate structural constraint on Fab approach rather than paratope elicitation limits HIV-1 MPER vaccine utility.
Nat Commun, 14, 2023
6NZV
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BU of 6nzv by Molmil
Crystal structure of HCV NS3/4A protease in complex with compound 12
Descriptor: (1aR,5S,8S,9S,10R,22aR)-5-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-9-ethyl-14-methoxy-3,6-dioxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxamide, HCV NS3/4A protease, SULFATE ION, ...
Authors:Appleby, T.C, Taylor, J.G.
Deposit date:2019-02-14
Release date:2019-07-10
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Discovery of the pan-genotypic hepatitis C virus NS3/4A protease inhibitor voxilaprevir (GS-9857): A component of Vosevi®.
Bioorg.Med.Chem.Lett., 29, 2019
8FWF
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BU of 8fwf by Molmil
Crystal structure of Apo form Fab235
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, CHLORIDE ION, ...
Authors:Tan, K, Kim, M, Reinherz, E.L.
Deposit date:2023-01-21
Release date:2023-10-11
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Inadequate structural constraint on Fab approach rather than paratope elicitation limits HIV-1 MPER vaccine utility.
Nat Commun, 14, 2023
8FXJ
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BU of 8fxj by Molmil
Crystal structure of Fab460
Descriptor: ACETATE ION, CHLORIDE ION, Fab460, ...
Authors:Tan, K, Kim, M, Reinherz, E.L.
Deposit date:2023-01-24
Release date:2023-10-11
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2 Å)
Cite:Inadequate structural constraint on Fab approach rather than paratope elicitation limits HIV-1 MPER vaccine utility.
Nat Commun, 14, 2023
8FZ2
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BU of 8fz2 by Molmil
Crystal structure of Fab460 in complex with MPER peptide
Descriptor: Fab460, H chain, L chain, ...
Authors:Tan, K, Kim, M, Reinherz, E.L.
Deposit date:2023-01-27
Release date:2023-10-11
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:Inadequate structural constraint on Fab approach rather than paratope elicitation limits HIV-1 MPER vaccine utility.
Nat Commun, 14, 2023
3JCO
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BU of 3jco by Molmil
Structure of yeast 26S proteasome in M1 state derived from Titan dataset
Descriptor: 26S protease regulatory subunit 4 homolog, 26S protease regulatory subunit 6A, 26S protease regulatory subunit 6B homolog, ...
Authors:Luan, B, Huang, X.L, Wu, J.P, Shi, Y.G, Wang, F.
Deposit date:2016-01-06
Release date:2016-06-15
Last modified:2024-03-20
Method:ELECTRON MICROSCOPY (4.8 Å)
Cite:Structure of an endogenous yeast 26S proteasome reveals two major conformational states.
Proc.Natl.Acad.Sci.USA, 113, 2016
5XRG
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BU of 5xrg by Molmil
Galectin-10/Charcot-Leyden crystal protein crystal structure
Descriptor: GLYCEROL, Galectin-10
Authors:Su, J.
Deposit date:2017-06-08
Release date:2018-01-24
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Galectin-10: a new structural type of prototype galectin dimer and effects on saccharide ligand binding.
Glycobiology, 28, 2018
5XRK
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BU of 5xrk by Molmil
Galectin-10/Charcot-Leyden crystal protein variant C57A crystal structure
Descriptor: GLYCEROL, Galectin-10
Authors:Su, J.
Deposit date:2017-06-08
Release date:2018-01-24
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Galectin-10: a new structural type of prototype galectin dimer and effects on saccharide ligand binding.
Glycobiology, 28, 2018
5XN3
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BU of 5xn3 by Molmil
Crystal structure of SPSB2 in complex with a rational designed RGD containing cyclic peptide inhibitor of SPSB2-iNOS interaction
Descriptor: SPRY domain-containing SOCS box protein 2, cR8 peptide from NOS2
Authors:You, T, Kuang, Z.
Deposit date:2017-05-17
Release date:2017-06-14
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.34 Å)
Cite:Crystal structure of SPSB2 in complex with a rational designed RGD-containing cyclic peptide inhibitor of SPSB2-iNOS interaction.
Biochem. Biophys. Res. Commun., 489, 2017
5XRP
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BU of 5xrp by Molmil
Galectin-10/Charcot-Leyden crystal protein variant Q75A
Descriptor: GLYCEROL, Galectin-10
Authors:Su, J.
Deposit date:2017-06-08
Release date:2018-01-24
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (2.001 Å)
Cite:Galectin-10: a new structural type of prototype galectin dimer and effects on saccharide ligand binding.
Glycobiology, 28, 2018
5KIT
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BU of 5kit by Molmil
Crystal Structure of Nicotinamide Phosphoribosyltransferase (Nampt) in Complex with Inhibitors 37
Descriptor: 1,2-ETHANEDIOL, Nicotinamide phosphoribosyltransferase, PHOSPHATE ION, ...
Authors:Li, D, Wang, W.
Deposit date:2016-06-17
Release date:2016-08-31
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Minimizing CYP2C9 Inhibition of Exposed-Pyridine NAMPT (Nicotinamide Phosphoribosyltransferase) Inhibitors.
J.Med.Chem., 59, 2016
8C3Y
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BU of 8c3y by Molmil
HB3VAR03 apo headstructure (PfEMP1 A)
Descriptor: PfEMP1
Authors:Raghavan, S.S.R, Lavstsen, T, Wang, K.T.
Deposit date:2022-12-29
Release date:2023-08-02
Last modified:2023-12-27
Method:ELECTRON MICROSCOPY (3.8 Å)
Cite:Endothelial protein C receptor binding induces conformational changes to severe malaria-associated group A PfEMP1.
Structure, 31, 2023
8C44
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BU of 8c44 by Molmil
HB3VAR03 apo headstructure (PfEMP1 A) complexed with EPCR
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Endothelial protein C receptor, PHOSPHATIDYLETHANOLAMINE, ...
Authors:Raghavan, S.S.R, Lavstsen, T, Wang, K.T.
Deposit date:2022-12-31
Release date:2023-08-16
Last modified:2023-12-27
Method:ELECTRON MICROSCOPY (3.2 Å)
Cite:Endothelial protein C receptor binding induces conformational changes to severe malaria-associated group A PfEMP1.
Structure, 31, 2023
6N1W
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BU of 6n1w by Molmil
Cryo-EM structure at 4.2 A resolution of vaccine-elicited antibody DFPH-a.15 in complex with HIV-1 Env BG505 DS-SOSIP, and antibodies VRC03 and PGT122
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, DFPH-a.15 Light chain, ...
Authors:Acharya, P, Kwong, P.D.
Deposit date:2018-11-12
Release date:2019-07-24
Last modified:2020-07-29
Method:ELECTRON MICROSCOPY (4.2 Å)
Cite:Antibody Lineages with Vaccine-Induced Antigen-Binding Hotspots Develop Broad HIV Neutralization.
Cell, 178, 2019
6N1V
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BU of 6n1v by Molmil
Cryo-EM structure at 4.0 A resolution of vaccine-elicited antibody A12V163-a.01 in complex with HIV-1 Env BG505 DS-SOSIP, and antibodies VRC03 and PGT122
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, A12V163-a.01 Heavy chain, ...
Authors:Acharya, P, Kwong, P.D.
Deposit date:2018-11-12
Release date:2019-07-24
Last modified:2020-07-29
Method:ELECTRON MICROSCOPY (4 Å)
Cite:Antibody Lineages with Vaccine-Induced Antigen-Binding Hotspots Develop Broad HIV Neutralization.
Cell, 178, 2019
6MPG
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BU of 6mpg by Molmil
Cryo-EM structure at 3.2 A resolution of HIV-1 fusion peptide-directed antibody, A12V163-b.01, elicited by vaccination of Rhesus macaques, in complex with stabilized HIV-1 Env BG505 DS-SOSIP, which was also bound to antibodies VRC03 and PGT122
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, A12V163-b.01 Heavy Chain, ...
Authors:Acharya, P, Kwong, P.D.
Deposit date:2018-10-06
Release date:2019-07-24
Last modified:2020-07-29
Method:ELECTRON MICROSCOPY (3.2 Å)
Cite:Antibody Lineages with Vaccine-Induced Antigen-Binding Hotspots Develop Broad HIV Neutralization.
Cell, 178, 2019

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