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5QMG
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BU of 5qmg by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure F10_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 (2.109 Å)
Cite:Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
J.Med.Chem., 63, 2020
5Q8Z
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BU of 5q8z by Molmil
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 245)
Descriptor: DCLRE1A, MALONATE ION, NICKEL (II) ION
Authors:Newman, J.A, Aitkenhead, H, Lee, S.Y, Kupinska, K, Burgess-Brown, N, Tallon, R, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O.
Deposit date:2017-05-25
Release date:2018-08-08
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:PanDDA analysis group deposition
To Be Published
5QMW
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BU of 5qmw by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure G2_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 (1.959 Å)
Cite:Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
J.Med.Chem., 63, 2020
5Q9C
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BU of 5q9c by Molmil
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 258)
Descriptor: DCLRE1A, MALONATE ION, NICKEL (II) ION
Authors:Newman, J.A, Aitkenhead, H, Lee, S.Y, Kupinska, K, Burgess-Brown, N, Tallon, R, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O.
Deposit date:2017-05-25
Release date:2018-08-08
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.46 Å)
Cite:PanDDA analysis group deposition
To Be Published
5Q9S
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BU of 5q9s by Molmil
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 274)
Descriptor: DCLRE1A, MALONATE ION, NICKEL (II) ION
Authors:Newman, J.A, Aitkenhead, H, Lee, S.Y, Kupinska, K, Burgess-Brown, N, Tallon, R, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O.
Deposit date:2017-05-25
Release date:2018-08-08
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:PanDDA analysis group deposition
To Be Published
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:2020-07-22
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
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
1UKE
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BU of 1uke by Molmil
UMP/CMP KINASE FROM SLIME MOLD
Descriptor: MAGNESIUM ION, P1-(ADENOSINE-5'-P5-(URIDINE-5')PENTAPHOSPHATE, URIDYLMONOPHOSPHATE/CYTIDYLMONOPHOSPHATE KINASE
Authors:Scheffzek, K, Kliche, W, Wiesmueller, L, Reinstein, J.
Deposit date:1998-01-07
Release date:1998-04-29
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystal structure of the complex of UMP/CMP kinase from Dictyostelium discoideum and the bisubstrate inhibitor P1-(5'-adenosyl) P5-(5'-uridyl) pentaphosphate (UP5A) and Mg2+ at 2.2 A: implications for water-mediated specificity.
Biochemistry, 35, 1996
5H37
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BU of 5h37 by Molmil
Cryo-EM structure of zika virus complexed with Fab C10 at pH 8.0
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, C10 IgG heavy chain variable region, C10 IgG light chain variable region, ...
Authors:Zhang, S, Kostyuchenko, V, Ng, T.-S, Lim, X.-N, Ooi, J.S.G, Lambert, S, Tan, T.Y, Widman, D, Shi, J, Baric, R.S, Lok, S.-M.
Deposit date:2016-10-20
Release date:2016-11-30
Last modified:2022-03-23
Method:ELECTRON MICROSCOPY (4 Å)
Cite:Neutralization mechanism of a highly potent antibody against Zika virus
Nat Commun, 7, 2016
5Q7R
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BU of 5q7r by Molmil
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 200)
Descriptor: DCLRE1A, MALONATE ION, NICKEL (II) ION
Authors:Newman, J.A, Aitkenhead, H, Lee, S.Y, Kupinska, K, Burgess-Brown, N, Tallon, R, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O.
Deposit date:2017-05-25
Release date:2018-08-08
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:PanDDA analysis group deposition
To Be Published
5Q87
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BU of 5q87 by Molmil
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 216)
Descriptor: DCLRE1A, MALONATE ION, NICKEL (II) ION
Authors:Newman, J.A, Aitkenhead, H, Lee, S.Y, Kupinska, K, Burgess-Brown, N, Tallon, R, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O.
Deposit date:2017-05-25
Release date:2018-08-08
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.34 Å)
Cite:PanDDA analysis group deposition
To Be Published
5Q8N
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BU of 5q8n by Molmil
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 233)
Descriptor: DCLRE1A, MALONATE ION, NICKEL (II) ION
Authors:Newman, J.A, Aitkenhead, H, Lee, S.Y, Kupinska, K, Burgess-Brown, N, Tallon, R, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O.
Deposit date:2017-05-25
Release date:2018-08-08
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.41 Å)
Cite:PanDDA analysis group deposition
To Be Published
5Q92
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BU of 5q92 by Molmil
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 248)
Descriptor: DCLRE1A, MALONATE ION, NICKEL (II) ION
Authors:Newman, J.A, Aitkenhead, H, Lee, S.Y, Kupinska, K, Burgess-Brown, N, Tallon, R, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O.
Deposit date:2017-05-25
Release date:2018-08-08
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:PanDDA analysis group deposition
To Be Published
5Q9H
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BU of 5q9h by Molmil
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 263)
Descriptor: DCLRE1A, MALONATE ION, NICKEL (II) ION
Authors:Newman, J.A, Aitkenhead, H, Lee, S.Y, Kupinska, K, Burgess-Brown, N, Tallon, R, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O.
Deposit date:2017-05-25
Release date:2018-08-08
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:PanDDA analysis group deposition
To Be Published
5Q9Z
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BU of 5q9z by Molmil
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 281)
Descriptor: DCLRE1A, MALONATE ION, NICKEL (II) ION
Authors:Newman, J.A, Aitkenhead, H, Lee, S.Y, Kupinska, K, Burgess-Brown, N, Tallon, R, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O.
Deposit date:2017-05-25
Release date:2018-08-08
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:PanDDA analysis group deposition
To Be Published
5QKJ
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BU of 5qkj by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure A3_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 (2.129 Å)
Cite:Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
J.Med.Chem., 63, 2020
5QKX
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BU of 5qkx by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure B10_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 (2.005 Å)
Cite:Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
J.Med.Chem., 63, 2020
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:2020-07-22
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:2020-07-22
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:2020-07-22
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
5JGD
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BU of 5jgd by Molmil
Crystal structure of human TAK1/TAB1 fusion protein in complex with ligand 12
Descriptor: N-(2-isopropoxy-3-(4-methylpiperazine-1-carbonyl)phenyl)-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidine-7-carboxamide, TAK1 kinase - TAB1 chimera fusion protein
Authors:Irie, M, Nakamura, M, Fukami, T.A, Matsuura, T, Morishima, K.
Deposit date:2016-04-20
Release date:2016-07-27
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (3.101 Å)
Cite:Discovery of a potent and highly selective transforming growth factor beta receptor-associated kinase 1 (TAK1) inhibitor by structure based drug design (SBDD)
Bioorg.Med.Chem., 24, 2016
5QKL
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BU of 5qkl by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure A4_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 (2.697 Å)
Cite:Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
J.Med.Chem., 63, 2020
5QL0
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BU of 5ql0 by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure B2_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 (2.045 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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