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5QLC
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BU of 5qlc by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure C11_1)
Descriptor: Thiol:disulfide interchange protein
Authors:Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J.
Deposit date:2019-01-27
Release date:2020-02-05
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (2.214 Å)
Cite:Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
J.Med.Chem., 63, 2020
5QLQ
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BU of 5qlq by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure D1_2)
Descriptor: Thiol:disulfide interchange protein
Authors:Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J.
Deposit date:2019-01-27
Release date:2020-02-05
Last modified:2020-07-22
Method:X-RAY DIFFRACTION (1.866 Å)
Cite:Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
J.Med.Chem., 63, 2020
5QM5
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BU of 5qm5 by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure E11_1)
Descriptor: Thiol:disulfide interchange protein
Authors:Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J.
Deposit date:2019-01-27
Release date:2020-02-05
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.008 Å)
Cite:Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
J.Med.Chem., 63, 2020
5QMJ
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BU of 5qmj by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure F12_1)
Descriptor: Thiol:disulfide interchange protein
Authors:Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J.
Deposit date:2019-01-27
Release date:2020-02-05
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.304 Å)
Cite:Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
J.Med.Chem., 63, 2020
5QMX
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BU of 5qmx by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure G3_1)
Descriptor: Thiol:disulfide interchange protein
Authors:Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J.
Deposit date:2019-01-27
Release date:2020-02-05
Last modified:2020-07-22
Method:X-RAY DIFFRACTION (1.918 Å)
Cite:Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
J.Med.Chem., 63, 2020
5QNF
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BU of 5qnf by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure H9_1)
Descriptor: Thiol:disulfide interchange protein
Authors:Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J.
Deposit date:2019-01-27
Release date:2020-02-05
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
J.Med.Chem., 63, 2020
4YLQ
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BU of 4ylq by Molmil
Crystal Structure of a FVIIa-Trypsin Chimera (FT) in Complex with Soluble Tissue Factor
Descriptor: CALCIUM ION, Coagulation factor VII, N-PROPANOL, ...
Authors:Sorensen, A.B, Svensson, L.A, Gandhi, P.S.
Deposit date:2015-03-05
Release date:2015-12-30
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Molecular Basis of Enhanced Activity in Factor VIIa-Trypsin Variants Conveys Insights into Tissue Factor-mediated Allosteric Regulation of Factor VIIa Activity.
J.Biol.Chem., 291, 2016
6ELJ
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BU of 6elj by Molmil
FAB Fragment. AbVance: Increasing our knowledge of antibody structural space to enable faster and better decision making in antibody drug discovery
Descriptor: fAB heavy chain, fAB light chain
Authors:Benz, J, Weigand, S, Dengl, S, Schlothauer, T, Auer, J, Ehler, A, Kettenberger, H, Lorenz, S, Hirschheydt, T, Georges, G.
Deposit date:2017-09-29
Release date:2017-11-08
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:AbVance: increasing our knowledge of antibody structural space to enable faster and better decision making in antibody drug discovery
To Be Published
4DT2
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BU of 4dt2 by Molmil
Crystal structure of red kidney bean purple acid phosphatase in complex with Maybridge fragment CC27209
Descriptor: (2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methanol, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Feder, D, Hussein, W.M, Clayton, D.J, Kan, M, Schenk, G, McGeary, R.P, Guddat, L.W.
Deposit date:2012-02-20
Release date:2012-09-19
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Identification of purple acid phosphatase inhibitors by fragment-based screening: promising new leads for osteoporosis therapeutics.
Chem.Biol.Drug Des., 80, 2012
4YDN
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BU of 4ydn by Molmil
High resolution crystal structure of human transthyretin bound to ligand and conjugates of 4-(5-(3,5-dichloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl)phenyl fluorosulfate
Descriptor: 2,6-dichloro-4-[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]phenol, 4-[5-(3,5-dichloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl sulfurofluoridate, Transthyretin
Authors:Connelly, S, Bradbury, N.C.
Deposit date:2015-02-22
Release date:2015-07-15
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:A Fluorogenic Aryl Fluorosulfate for Intraorganellar Transthyretin Imaging in Living Cells and in Caenorhabditis elegans.
J.Am.Chem.Soc., 137, 2015
1MAE
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BU of 1mae by Molmil
The Active Site Structure of Methylamine Dehydrogenase: Hydrazines Identify C6 as the Reactive Site of the Tryptophan Derived Quinone Cofactor
Descriptor: METHYLAMINE DEHYDROGENASE (HEAVY SUBUNIT), METHYLAMINE DEHYDROGENASE (LIGHT SUBUNIT), NITROGEN MOLECULE
Authors:Huizinga, E.G, Vellieux, F.M.D, Hol, W.G.J.
Deposit date:1992-05-20
Release date:1994-01-31
Last modified:2024-06-05
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Active site structure of methylamine dehydrogenase: hydrazines identify C6 as the reactive site of the tryptophan-derived quinone cofactor.
Biochemistry, 31, 1992
6BY7
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BU of 6by7 by Molmil
Folding DNA into a lipid-conjugated nano-barrel for controlled reconstitution of membrane proteins
Descriptor: DNA (26-MER), DNA (27-MER), DNA (29-MER), ...
Authors:Dong, Y, Chen, S, Zhang, S, Sodroski, J, Yang, Z, Liu, D, Mao, Y.
Deposit date:2017-12-20
Release date:2018-02-28
Last modified:2024-03-13
Method:ELECTRON MICROSCOPY (7.5 Å)
Cite:Folding DNA into a Lipid-Conjugated Nanobarrel for Controlled Reconstitution of Membrane Proteins.
Angew. Chem. Int. Ed. Engl., 57, 2018
3HSG
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BU of 3hsg by Molmil
Crystal structure of E. coli HPPK(Y53A) in complex with MgAMPCPP
Descriptor: ACETATE ION, CHLORIDE ION, DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER, ...
Authors:Blaszczyk, J, Li, Y, Yan, H, Ji, X.
Deposit date:2009-06-10
Release date:2010-06-23
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.14 Å)
Cite:Pterin-binding site mutation Y53A, N55A or F123A and activity of E. coli HPPK
To be Published
6ERM
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BU of 6erm by Molmil
HIV Hexamer with ligand
Descriptor: 3'-AZIDO-3'-DEOXYTHYMIDINE-5'-TRIPHOSPHATE, Gag polyprotein
Authors:James, L.C.
Deposit date:2017-10-18
Release date:2018-11-07
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2 Å)
Cite:HIV hexamer
To Be Published
6C1K
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BU of 6c1k by Molmil
HypoPP mutant with ligand1
Descriptor: 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, GUANIDINE, Ion transport protein, ...
Authors:Catterall, W.A, Zheng, N, Jiang, D, Gamal El-Din, T.M.
Deposit date:2018-01-04
Release date:2018-05-16
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structural basis for gating pore current in periodic paralysis.
Nature, 557, 2018
3H60
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BU of 3h60 by Molmil
Catalytic domain of human Serine/Threonine Phosphatase 5 (PP5c)with two Mn2+ atoms
Descriptor: MANGANESE (II) ION, Serine/threonine-protein phosphatase 5
Authors:Bertini, I, Calderone, V, Fragai, M, Luchinat, C, Talluri, E.
Deposit date:2009-04-23
Release date:2009-09-29
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural basis of serine/threonine phosphatase inhibition by the archetypal small molecules cantharidin and norcantharidin
J.Med.Chem., 52, 2009
6G5A
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BU of 6g5a by Molmil
Heme-carbene complex in myoglobin H64V/V68A containing an N-methylhistidine as the proximal ligand, 1.48 angstrom resolution
Descriptor: ETHYL ACETATE, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE
Authors:Tinzl, M, Hayashi, T, Mori, T, Hilvert, D.
Deposit date:2018-03-29
Release date:2018-08-22
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.483 Å)
Cite:Capture and characterization of a reactive haem-carbenoid complex in an artificial metalloenzyme
Nat Catal, 1, 2018
1B39
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BU of 1b39 by Molmil
HUMAN CYCLIN-DEPENDENT KINASE 2 PHOSPHORYLATED ON THR 160
Descriptor: ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, PROTEIN (CELL DIVISION PROTEIN KINASE 2)
Authors:Brown, N.R, Noble, M.E.M, Lawrie, A.M, Morris, M.C, Tunnah, P, Divita, G, Johnson, L.N, Endicott, J.A.
Deposit date:1998-12-17
Release date:1998-12-23
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Effects of phosphorylation of threonine 160 on cyclin-dependent kinase 2 structure and activity.
J.Biol.Chem., 274, 1999
4F5D
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BU of 4f5d by Molmil
ERIS/STING in complex with ligand
Descriptor: 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one), MAGNESIUM ION, Transmembrane protein 173
Authors:Huang, Y.H, Liu, X.Y, Su, X.D.
Deposit date:2012-05-13
Release date:2012-06-27
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (3 Å)
Cite:The structural basis for the sensing and binding of cyclic di-GMP by STING
Nat.Struct.Mol.Biol., 19, 2012
5QPC
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BU of 5qpc by Molmil
Crystal Structure of DCP2 (NUDT20) after initial refinement with no ligand modelled (structure $n)
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, DCP2 (NUDT20), ...
Authors:Nelson, E.R, Velupillai, S, Talon, R, Collins, P.M, Krojer, T, Wang, D, Brandao-Neto, J, Douangamath, A, Burgess-Brown, N, Arrowsmith, C.H, Bountra, C, Huber, K, von Delft, F.
Deposit date:2019-02-22
Release date:2019-05-08
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.66 Å)
Cite:PanDDA analysis group deposition of ground-state model
To Be Published
5QKF
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BU of 5qkf by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure A12_1)
Descriptor: Thiol:disulfide interchange protein
Authors:Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J.
Deposit date:2019-01-27
Release date:2020-02-05
Last modified:2020-07-22
Method:X-RAY DIFFRACTION (2.141 Å)
Cite:Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
J.Med.Chem., 63, 2020
5QKY
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BU of 5qky by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure B12_1)
Descriptor: Thiol:disulfide interchange protein
Authors:Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J.
Deposit date:2019-01-27
Release date:2020-02-05
Last modified:2020-07-22
Method:X-RAY DIFFRACTION (2.416 Å)
Cite:Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
J.Med.Chem., 63, 2020
5QLA
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BU of 5qla by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure C1_1)
Descriptor: Thiol:disulfide interchange protein
Authors:Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J.
Deposit date:2019-01-27
Release date:2020-02-05
Last modified:2020-07-22
Method:X-RAY DIFFRACTION (1.864 Å)
Cite:Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
J.Med.Chem., 63, 2020
5QLU
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BU of 5qlu by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure D2_2)
Descriptor: Thiol:disulfide interchange protein
Authors:Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J.
Deposit date:2019-01-27
Release date:2020-02-05
Last modified:2020-07-22
Method:X-RAY DIFFRACTION (2.197 Å)
Cite:Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
J.Med.Chem., 63, 2020
5QMB
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BU of 5qmb by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure E7_1)
Descriptor: Thiol:disulfide interchange protein
Authors:Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J.
Deposit date:2019-01-27
Release date:2020-02-05
Last modified:2020-07-22
Method:X-RAY DIFFRACTION (1.897 Å)
Cite:Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
J.Med.Chem., 63, 2020

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數據於2024-10-16公開中

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