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5EB5
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BU of 5eb5 by Molmil
The crystal structure of almond HNL, PaHNL5 V317A, in complex with benzyl alcohol
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, FLAVIN-ADENINE DINUCLEOTIDE, ...
Authors:Pavkov-Keller, T, Steinkellner, G, Gruber, K.
Deposit date:2015-10-17
Release date:2016-04-20
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structures of almond hydroxynitrile lyase isoenzyme 5 provide a rationale for the lack of oxidoreductase activity in flavin dependent HNLs.
J.Biotechnol., 235, 2016
6VS9
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BU of 6vs9 by Molmil
Mycobacterium tuberculosis dihydrofolate reductase in complex with 3-(piperidin-1-ylmethyl)benzoic acid(fragment 11)
Descriptor: 3-[(piperidin-1-yl)methyl]benzoic acid, COBALT (II) ION, Dihydrofolate reductase, ...
Authors:Ribeiro, J.A, Dias, M.V.B.
Deposit date:2020-02-10
Release date:2020-07-15
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.842 Å)
Cite:Using a Fragment-Based Approach to Identify Alternative Chemical Scaffolds Targeting Dihydrofolate Reductase fromMycobacterium tuberculosis.
Acs Infect Dis., 6, 2020
6VV7
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BU of 6vv7 by Molmil
Mycobacterium tuberculosis dihydrofolate reductase in complex with JEB136
Descriptor: 5-[3-(5-methyl-1H-indol-3-yl)propoxy]-1-phenyl-1H-pyrazole-4-carboxylic acid, COBALT (II) ION, Dihydrofolate reductase, ...
Authors:Ribeiro, J.A, Dias, M.V.B, Chavez-Pacheco, S.M.
Deposit date:2020-02-17
Release date:2020-07-15
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.999 Å)
Cite:Using a Fragment-Based Approach to Identify Alternative Chemical Scaffolds Targeting Dihydrofolate Reductase fromMycobacterium tuberculosis.
Acs Infect Dis., 6, 2020
8G63
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BU of 8g63 by Molmil
Ralimetinib (LY2228820) in complex with wild type EGFR
Descriptor: Epidermal growth factor receptor, ralimetinib
Authors:Chitnis, S.P, Heppner, D.E.
Deposit date:2023-02-14
Release date:2023-10-11
Last modified:2024-04-24
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Inhibition of a lower potency target drives the anticancer activity of a clinical p38 inhibitor.
Cell Chem Biol, 30, 2023
6QMH
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BU of 6qmh by Molmil
Phosphopantetheine adenylyltransferase from Mycobacterium tuberculosis in complex with 3-(1H-indol-3-yl)propanoic acid at 1.6A resolution.
Descriptor: 5-[3-(1~{H}-indol-3-yl)propoxy]-1-phenyl-pyrazole-4-carboxylic acid, Phosphopantetheine adenylyltransferase
Authors:Blaszczyk, M, Blundell, T.L.
Deposit date:2019-02-07
Release date:2020-02-26
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.837 Å)
Cite:Fragment linking applied to the discovery of Mycobacterium tuberculosis phosphopantetheine adenylyltransferase inhibitors
To Be Published
6G6V
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BU of 6g6v by Molmil
Phosphopantetheine adenylyltransferase from Mycobacterium tuberculosis in complex with 4-(2-carboxybenzoyl)-2-nitrobenzoic acid at 1.9A resolution.
Descriptor: 4-(2-carboxyphenyl)carbonyl-2-nitro-benzoic acid, Phosphopantetheine adenylyltransferase
Authors:Blaszczyk, M, Blundell, T.L.
Deposit date:2018-04-03
Release date:2019-04-10
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.942 Å)
Cite:Fragment linking applied to the discovery of Mycobacterium tuberculosis phosphopantetheine adenylyltransferase inhibitors
To Be Published
6VSE
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BU of 6vse by Molmil
Mycobacterium tuberculosis dihydrofolate reductase in complex with 3-(phenoxymethyl)benzoic acid(fragment 14)
Descriptor: 3-(phenoxymethyl)benzoic acid, COBALT (II) ION, Dihydrofolate reductase, ...
Authors:Ribeiro, J.A, Dias, M.V.B.
Deposit date:2020-02-11
Release date:2020-07-15
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.758 Å)
Cite:Using a Fragment-Based Approach to Identify Alternative Chemical Scaffolds Targeting Dihydrofolate Reductase fromMycobacterium tuberculosis.
Acs Infect Dis., 6, 2020
6VV8
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BU of 6vv8 by Molmil
Mycobacterium tuberculosis dihydrofolate reductase in complex with JEB285
Descriptor: 5-{[3-(1H-indol-3-yl)propanoyl]amino}-1-phenyl-1H-pyrazole-4-carboxylic acid, COBALT (II) ION, Dihydrofolate reductase, ...
Authors:Ribeiro, J.A, Chavez-Pacheco, S.M, Dias, M.V.B.
Deposit date:2020-02-17
Release date:2020-07-15
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.683 Å)
Cite:Using a Fragment-Based Approach to Identify Alternative Chemical Scaffolds Targeting Dihydrofolate Reductase fromMycobacterium tuberculosis.
Acs Infect Dis., 6, 2020
6QMF
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BU of 6qmf by Molmil
Phosphopantetheine adenylyltransferase from Mycobacterium tuberculosis in complex with 5-[3-(1H-indol-3-yl)propoxy]-1-phenyl-1H-pyrazole-4-carboxylic acid at 1.8A resolution.
Descriptor: 3-indol-1-ylpropanoic acid, DIMETHYL SULFOXIDE, Phosphopantetheine adenylyltransferase
Authors:Blaszczyk, M, Blundell, T.L.
Deposit date:2019-02-07
Release date:2020-02-26
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.771 Å)
Cite:Fragment linking applied to the discovery of Mycobacterium tuberculosis phosphopantetheine adenylyltransferase inhibitors
To Be Published
6VS5
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BU of 6vs5 by Molmil
Mycobacterium tuberculosis dihydrofolate reductase in complex with 5-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid (fragment 1)
Descriptor: 5-methyl-1-phenyl-pyrazole-4-carboxylic acid, COBALT (II) ION, Dihydrofolate reductase, ...
Authors:Ribeiro, J.A, Tyrakis, P, Blundell, T, Dias, M.V.B.
Deposit date:2020-02-10
Release date:2020-07-15
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.758 Å)
Cite:Using a Fragment-Based Approach to Identify Alternative Chemical Scaffolds Targeting Dihydrofolate Reductase fromMycobacterium tuberculosis.
Acs Infect Dis., 6, 2020
6VVB
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BU of 6vvb by Molmil
Mycobacterium tuberculosis dihydrofolate reductase in complex with 6-methyl-5-(4-phenylthiazol-2-yl)-2- (trifluoromethyl)nicotinic acid (fragment 10)
Descriptor: 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, 6-methyl-5-(4-phenyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylic acid, Dihydrofolate reductase, ...
Authors:Tyrakis, P, Dias, M.V.B.
Deposit date:2020-02-17
Release date:2020-07-15
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Using a Fragment-Based Approach to Identify Alternative Chemical Scaffolds Targeting Dihydrofolate Reductase fromMycobacterium tuberculosis.
Acs Infect Dis., 6, 2020
6QMG
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BU of 6qmg by Molmil
Phosphopantetheine adenylyltransferase from Mycobacterium tuberculosis in complex with 5-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid at 1.8A resolution.
Descriptor: INDOLYLPROPIONIC ACID, Phosphopantetheine adenylyltransferase
Authors:Blaszczyk, M, Blundell, T.L.
Deposit date:2019-02-07
Release date:2020-02-26
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Fragment linking applied to the discovery of Mycobacterium tuberculosis phosphopantetheine adenylyltransferase inhibitors
To Be Published
6VV9
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BU of 6vv9 by Molmil
Mycobacterium tuberculosis dihydrofolate reductase in complex with JEB300
Descriptor: 5-[4-(1H-indol-3-yl)butoxy]-1-phenyl-1H-pyrazole-4-carboxylic acid, COBALT (II) ION, Dihydrofolate reductase, ...
Authors:Ribeiro, J.A, Chavez-Pacheco, S.M, Dias, M.V.B.
Deposit date:2020-02-17
Release date:2020-07-15
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:Using a Fragment-Based Approach to Identify Alternative Chemical Scaffolds Targeting Dihydrofolate Reductase fromMycobacterium tuberculosis.
Acs Infect Dis., 6, 2020
6VS8
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BU of 6vs8 by Molmil
Mycobacterium tuberculosis dihydrofolate reductase in complex with ethyl 2-methyl thiazole-4-carboxylate(fragment 3)
Descriptor: COBALT (II) ION, Dihydrofolate reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Ribeiro, J.A, Dias, M.V.B.
Deposit date:2020-02-10
Release date:2020-07-15
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.829 Å)
Cite:Using a Fragment-Based Approach to Identify Alternative Chemical Scaffolds Targeting Dihydrofolate Reductase fromMycobacterium tuberculosis.
Acs Infect Dis., 6, 2020
6VSF
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BU of 6vsf by Molmil
Mycobacterium tuberculosis dihydrofolate reductase in complex with 4-(3,4-dihydro-2H-benzo[b][1,4]dioxepin-7-yl)-4-oxobutanoic acid(fragment 16)
Descriptor: 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoic acid, COBALT (II) ION, Dihydrofolate reductase, ...
Authors:Ribeiro, J.A, Dias, M.V.B.
Deposit date:2020-02-11
Release date:2020-07-15
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.012 Å)
Cite:Using a Fragment-Based Approach to Identify Alternative Chemical Scaffolds Targeting Dihydrofolate Reductase fromMycobacterium tuberculosis.
Acs Infect Dis., 6, 2020
6QMI
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BU of 6qmi by Molmil
Phosphopantetheine adenylyltransferase from Mycobacterium tuberculosis in complex with 3-(1H-indol-1-yl)propanoic acid at 1.7A resolution.
Descriptor: 5-methyl-1-phenyl-pyrazole-4-carboxylic acid, Phosphopantetheine adenylyltransferase
Authors:Blaszczyk, M, Blundell, T.L.
Deposit date:2019-02-07
Release date:2020-02-26
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.781 Å)
Cite:Fragment linking applied to the discovery of Mycobacterium tuberculosis phosphopantetheine adenylyltransferase inhibitors
To Be Published
6VS6
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BU of 6vs6 by Molmil
Mycobacterium tuberculosis dihydrofolate reductase in complex with 3-(furan-2-yl)-1-methyl-1H-pyrazole-5-carboxylic acid (fragment 2)
Descriptor: 3-(furan-2-yl)-1-methyl-1H-pyrazole-5-carboxylic acid, COBALT (II) ION, Dihydrofolate reductase, ...
Authors:Ribeiro, J.A, Dias, M.V.B.
Deposit date:2020-02-10
Release date:2020-07-15
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.853 Å)
Cite:Using a Fragment-Based Approach to Identify Alternative Chemical Scaffolds Targeting Dihydrofolate Reductase fromMycobacterium tuberculosis.
Acs Infect Dis., 6, 2020
6VV6
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BU of 6vv6 by Molmil
Mycobacterium tuberculosis dihydrofolate reductase in complex with JEB113
Descriptor: 1-(4-fluorophenyl)-5-[3-(1H-indol-3-yl)propoxy]-1H-pyrazole-4-carboxylic acid, COBALT (II) ION, Dihydrofolate reductase, ...
Authors:Ribeiro, J.A, Dias, M.V.B, Chaves-Pacheco, S.M.
Deposit date:2020-02-17
Release date:2020-07-15
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.235 Å)
Cite:Using a Fragment-Based Approach to Identify Alternative Chemical Scaffolds Targeting Dihydrofolate Reductase fromMycobacterium tuberculosis.
Acs Infect Dis., 6, 2020
6VSD
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BU of 6vsd by Molmil
Mycobacterium tuberculosis dihydrofolate reductase in complex with 3-((thiophen-2-ylthio)methyl)benzoic acid (fragment 13)
Descriptor: 3-(thiophen-2-ylsulfanylmethyl)benzoic acid, COBALT (II) ION, Dihydrofolate reductase, ...
Authors:Ribeiro, J.A, Dias, M.V.B.
Deposit date:2020-02-11
Release date:2020-07-15
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.693 Å)
Cite:Using a Fragment-Based Approach to Identify Alternative Chemical Scaffolds Targeting Dihydrofolate Reductase fromMycobacterium tuberculosis.
Acs Infect Dis., 6, 2020
6VSG
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BU of 6vsg by Molmil
Mycobacterium tuberculosis dihydrofolate reductase in complex with 4-(trifluoromethyl)benzene-1,2-diamine(fragment 17)
Descriptor: 4-(TRIFLUOROMETHYL)BENZENE-1,2-DIAMINE, COBALT (II) ION, Dihydrofolate reductase, ...
Authors:Ribeiro, J.A, Dias, M.V.B.
Deposit date:2020-02-11
Release date:2020-07-15
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.304 Å)
Cite:Using a Fragment-Based Approach to Identify Alternative Chemical Scaffolds Targeting Dihydrofolate Reductase fromMycobacterium tuberculosis.
Acs Infect Dis., 6, 2020
4I1F
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BU of 4i1f by Molmil
Structure of Parkin-S223P E3 ligase
Descriptor: BARIUM ION, E3 ubiquitin-protein ligase parkin, ZINC ION
Authors:Lougheed, J.C, Brecht, E, Yao, N.H.
Deposit date:2012-11-20
Release date:2013-06-19
Last modified:2013-07-03
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Structure and function of Parkin E3 ubiquitin ligase reveals aspects of RING and HECT ligases.
Nat Commun, 4, 2013
4I1H
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BU of 4i1h by Molmil
Structure of Parkin E3 ligase
Descriptor: E3 ubiquitin-protein ligase parkin, ZINC ION
Authors:Lougheed, J.C, Brecht, E, Yao, N.H.
Deposit date:2012-11-20
Release date:2013-06-19
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure and function of Parkin E3 ubiquitin ligase reveals aspects of RING and HECT ligases.
Nat Commun, 4, 2013
3IFO
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BU of 3ifo by Molmil
X-ray structure of amyloid beta peptide:antibody (Abeta1-7:10D5) complex
Descriptor: 10D5 FAB antibody heavy chain, 10D5 FAB antibody light chain, Amyloid beta A4 protein
Authors:Weis, W.I, Feinberg, H, Basi, G.S, Schenk, D.
Deposit date:2009-07-24
Release date:2009-11-17
Last modified:2013-09-25
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Structural correlates of antibodies associated with acute reversal of amyloid beta-related behavioral deficits in a mouse model of Alzheimer disease.
J.Biol.Chem., 285, 2010
3IFP
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BU of 3ifp by Molmil
X-ray structure of amyloid beta peptide:antibody (Abeta1-7:12B4) complex
Descriptor: 12B4 FAB antibody heavy chain, 12B4 FAB antibody light chain, Amyloid beta A4 protein
Authors:Weis, W.I, Feinberg, H, Basi, G.S, Schenk, D.
Deposit date:2009-07-24
Release date:2009-11-17
Last modified:2013-09-25
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:Structural correlates of antibodies associated with acute reversal of amyloid beta-related behavioral deficits in a mouse model of Alzheimer disease.
J.Biol.Chem., 285, 2010
3IFN
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BU of 3ifn by Molmil
X-ray structure of amyloid beta peptide:antibody (Abeta1-40:12A11) complex
Descriptor: 12A11 FAB antibody heavy chain, 12A11 FAB antibody light chain, Amyloid beta A4 protein
Authors:Weis, W.I, Feinberg, H, Basi, G.S, Schenk, D.
Deposit date:2009-07-24
Release date:2009-11-17
Last modified:2013-06-19
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structural correlates of antibodies associated with acute reversal of amyloid beta-related behavioral deficits in a mouse model of Alzheimer disease.
J.Biol.Chem., 285, 2010

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PDB entries from 2024-08-28

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