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3G0U
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BU of 3g0u by Molmil
Human dihydroorotate dehydrogenase in complex with a leflunomide derivative inhibitor 4
Descriptor: (2Z)-N-(3-chloro-2'-methoxybiphenyl-4-yl)-2-cyano-3-hydroxybut-2-enamide, Dihydroorotate dehydrogenase, FLAVIN MONONUCLEOTIDE, ...
Authors:Davis, M, Heikkila, T, McConkey, G.A, Fishwick, C.W.G, Parsons, M.R, Johnson, A.P.
Deposit date:2009-01-28
Release date:2009-06-09
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-based design, synthesis, and characterization of inhibitors of human and Plasmodium falciparum dihydroorotate dehydrogenases
J.Med.Chem., 52, 2009
3G0X
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BU of 3g0x by Molmil
Human dihydroorotate dehydrogenase in complex with a leflunomide derivative inhibitor 5
Descriptor: (2Z)-N-biphenyl-4-yl-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide, Dihydroorotate dehydrogenase, FLAVIN MONONUCLEOTIDE, ...
Authors:Davies, M, Heikkila, T, McConkey, G.A, Fishwick, C.W.G, Parsons, M.R, Johnson, A.P.
Deposit date:2009-01-29
Release date:2009-06-09
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structure-based design, synthesis, and characterization of inhibitors of human and Plasmodium falciparum dihydroorotate dehydrogenases
J.Med.Chem., 52, 2009
6FO0
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BU of 6fo0 by Molmil
CryoEM structure of bovine cytochrome bc1 in complex with the anti-malarial compound GSK932121
Descriptor: 3-chloro-6-(hydroxymethyl)-2-methyl-5-{4-[3-(trifluoromethoxy)phenoxy]phenyl}pyridin-4-ol, Chain I/V, Cytochrome b, ...
Authors:Johnson, R.M, Amporndanai, K, O'Neill, P.M, Fishwick, C.W.G, Jamson, A.H, Rawson, S.D, Hasnain, S.S, Antonyuk, S.V, Muench, S.P.
Deposit date:2018-02-05
Release date:2018-02-28
Last modified:2019-12-11
Method:ELECTRON MICROSCOPY (4.1 Å)
Cite:X-ray and cryo-EM structures of inhibitor-bound cytochromebc1complexes for structure-based drug discovery.
IUCrJ, 5, 2018
6FO2
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BU of 6fo2 by Molmil
CryoEM structure of bovine cytochrome bc1 with no ligand bound
Descriptor: Cytochrome b, Cytochrome b-c1 complex subunit 1, mitochondrial, ...
Authors:Johnson, R.M, Amporndanai, K, O'Neill, P.M, Fishwick, C.W.G, Jamson, A.H, Rawson, S.D, Hasnain, S.S, Antonyuk, S.V, Muench, S.P.
Deposit date:2018-02-05
Release date:2018-02-28
Last modified:2019-12-11
Method:ELECTRON MICROSCOPY (4.4 Å)
Cite:X-ray and cryo-EM structures of inhibitor-bound cytochromebc1complexes for structure-based drug discovery.
IUCrJ, 5, 2018
3F1Q
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BU of 3f1q by Molmil
Human dihydroorotate dehydrogenase in complex with a leflunomide derivative inhibitor 1
Descriptor: (2Z)-N-biphenyl-4-yl-2-cyano-3-hydroxybut-2-enamide, ACETIC ACID, Dihydroorotate dehydrogenase, ...
Authors:Heikkila, T, Davies, M, McConkey, G.A, Fishwick, C.W.G, Parsons, M.R, Johnson, A.P.
Deposit date:2008-10-28
Release date:2009-06-09
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-based design, synthesis, and characterization of inhibitors of human and Plasmodium falciparum dihydroorotate dehydrogenases
J.Med.Chem., 52, 2009
7OZB
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BU of 7ozb by Molmil
FGFR1 kinase domain (residues 458-765) with mutations C488A, C584S in complex with 38.
Descriptor: 1,2-ETHANEDIOL, 4-[3-(4-piperazin-4-ium-1-ylphenyl)-1H-indazol-6-yl]phenol, Fibroblast growth factor receptor 1, ...
Authors:Trinh, C.H, Turner, L.D, Fishwick, C.W.G.
Deposit date:2021-06-27
Release date:2021-12-01
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:From Fragment to Lead: De Novo Design and Development toward a Selective FGFR2 Inhibitor.
J.Med.Chem., 65, 2022
7OZD
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BU of 7ozd by Molmil
FGFR1 kinase domain (residues 458-765) with mutations C488A, C584S in complex with 34.
Descriptor: 1,2-ETHANEDIOL, Fibroblast growth factor receptor 1, N-[6-(4-hydroxyphenyl)-1H-indazol-3-yl]benzamide, ...
Authors:Trinh, C.H, Turner, L.D, Fishwick, C.W.G.
Deposit date:2021-06-27
Release date:2021-12-01
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:From Fragment to Lead: De Novo Design and Development toward a Selective FGFR2 Inhibitor.
J.Med.Chem., 65, 2022
7OZF
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BU of 7ozf by Molmil
FGFR1 kinase domain (residues 458-765) with mutations C488A, C584S in complex with 19.
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, Fibroblast growth factor receptor 1, ...
Authors:Trinh, C.H, Turner, L.D, Fishwick, C.W.G.
Deposit date:2021-06-28
Release date:2021-12-01
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:From Fragment to Lead: De Novo Design and Development toward a Selective FGFR2 Inhibitor.
J.Med.Chem., 65, 2022
7OZY
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BU of 7ozy by Molmil
FGFR2 kinase domain (residues 461-763) in complex with 38.
Descriptor: 1,2-ETHANEDIOL, 4-[3-(4-piperazin-4-ium-1-ylphenyl)-1H-indazol-6-yl]phenol, Fibroblast growth factor receptor 2, ...
Authors:Trinh, C.H, Turner, L.D, Fishwick, C.W.G.
Deposit date:2021-06-29
Release date:2021-12-01
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:From Fragment to Lead: De Novo Design and Development toward a Selective FGFR2 Inhibitor.
J.Med.Chem., 65, 2022
5ML9
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BU of 5ml9 by Molmil
Cocrystal structure of Fc gamma receptor IIIa interacting with Affimer F4, a specific binding protein which blocks IgG binding to the receptor.
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Affimer F4 with specificity for Fc gamma receptor IIIa, CHLORIDE ION, ...
Authors:Robinson, J.I, Tomlinson, D.C, Baxter, E.W, Owen, R.L, Thomsen, M, Win, S.J, Nettleship, J.E, Tiede, C, Foster, R.J, Waterhouse, M.P, Harris, S.A, Owens, R.J, Fishwick, C.W.G, Goldman, A, McPherson, M.J, Morgan, A.W.
Deposit date:2016-12-06
Release date:2017-12-13
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Affimer proteins inhibit immune complex binding to Fc gamma RIIIa with high specificity through competitive and allosteric modes of action.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
6F8J
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BU of 6f8j by Molmil
Crystal Structure of E. coli GyraseB 24kDa in complex with 6-[(ethylcarbamoyl)amino]-4-(1H-pyrazol-1-yl)-N-(pyridin-3-yl)pyridine-3-carboxamide
Descriptor: 6-(ethylcarbamoylamino)-4-pyrazol-1-yl-~{N}-pyridin-3-yl-pyridine-3-carboxamide, DNA gyrase subunit B
Authors:Narramore, S.K, Stevenson, C.E.M, Lawson, D.M, Maxwell, A, Fishwick, C.W.G.
Deposit date:2017-12-13
Release date:2019-06-26
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:New insights into the binding mode of pyridine-3-carboxamide inhibitors of E. coli DNA gyrase.
Bioorg.Med.Chem., 27, 2019
6F96
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BU of 6f96 by Molmil
Crystal Structure of E. coli GyraseB 24kDa in complex with 6-[(ethylcarbamoyl)amino]-4-[(4-methoxyphenyl)amino]-N-(pyridin-3-yl)pyridine-3-carboxamide
Descriptor: 6-(ethylcarbamoylamino)-4-[(4-methoxyphenyl)amino]-~{N}-pyridin-3-yl-pyridine-3-carboxamide, DNA gyrase subunit B
Authors:Narramore, S.K, Stevenson, C.E.M, Lawson, D.M, Maxwell, A, Fishwick, C.W.G.
Deposit date:2017-12-14
Release date:2019-01-30
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:New insights into the binding mode of pyridine-3-carboxamide inhibitors of E. coli DNA gyrase.
Bioorg.Med.Chem., 27, 2019
6F86
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BU of 6f86 by Molmil
Crystal Structure of E. coli GyraseB 24kDa in complex with 4-(4-bromo-1H-pyrazol-1-yl)-6-[(ethylcarbamoyl)amino]-N-(pyridin-3-yl)pyridine-3-carboxamide
Descriptor: 4-(4-bromanylpyrazol-1-yl)-6-(ethylcarbamoylamino)-~{N}-pyridin-3-yl-pyridine-3-carboxamide, DNA gyrase subunit B
Authors:Narramore, S.K, Stevenson, C.E.M, Lawson, D.M, Maxwell, A, Fishwick, C.W.G.
Deposit date:2017-12-12
Release date:2019-06-26
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:New insights into the binding mode of pyridine-3-carboxamide inhibitors of E. coli DNA gyrase.
Bioorg.Med.Chem., 27, 2019
6F94
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BU of 6f94 by Molmil
Crystal Structure of E. coli GyraseB 24kDa in complex with 6-[(ethylcarbamoyl)amino]-4-[(3-methyphenyl)amino]-N-(3-methyphenyl)pyridine-3-carboxamide
Descriptor: 6-(ethylcarbamoylamino)-~{N}-(3-methylphenyl)-4-[(3-methylphenyl)amino]pyridine-3-carboxamide, DNA gyrase subunit B
Authors:Narramore, S.K, Stevenson, C.E.M, Lawson, D.M, Maxwell, A, Fishwick, C.W.G.
Deposit date:2017-12-14
Release date:2019-06-26
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:New insights into the binding mode of pyridine-3-carboxamide inhibitors of E. coli DNA gyrase.
Bioorg.Med.Chem., 27, 2019
6FO6
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BU of 6fo6 by Molmil
CryoEM structure of bovine cytochrome bc1 in complex with the anti-malarial inhibitor SCR0911
Descriptor: 7-methoxy-3-methyl-2-[5-[4-(trifluoromethyloxy)phenyl]pyridin-3-yl]quinolin-4-ol, Cytochrome b, Cytochrome b-c1 complex subunit 1, ...
Authors:Johnson, R.M, Amporndanai, K, O'Neill, P.M, Fishwick, C.W.G, Jamson, A.H, Rawson, S.D, Hasnain, S.S, Antonyuk, S.V, Muench, S.P.
Deposit date:2018-02-06
Release date:2018-02-28
Last modified:2019-12-11
Method:ELECTRON MICROSCOPY (4.1 Å)
Cite:X-ray and cryo-EM structures of inhibitor-bound cytochromebc1complexes for structure-based drug discovery.
IUCrJ, 5, 2018
4C5A
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BU of 4c5a by Molmil
The X-ray crystal structures of D-alanyl-D-alanine ligase in complex ADP and D-cycloserine phosphate
Descriptor: ADENOSINE-5'-DIPHOSPHATE, D-ALANINE--D-ALANINE LIGASE, GLYCEROL, ...
Authors:Batson, S, Majce, V, Lloyd, A.J, Rea, D, Fishwick, C.W.G, Simmons, K.J, Fulop, V, Roper, D.I.
Deposit date:2013-09-10
Release date:2015-01-21
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Inhibition of D-Ala:D-Ala ligase through a phosphorylated form of the antibiotic D-cycloserine.
Nat Commun, 8, 2017
4C5B
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BU of 4c5b by Molmil
The X-ray crystal structure of D-alanyl-D-alanine ligase in complex with ATP and D-ala-D-ala
Descriptor: ADENOSINE-5'-DIPHOSPHATE, CARBONATE ION, D-ALANINE, ...
Authors:Batson, S, Majce, V, Lloyd, A.J, Rea, D, Fishwick, C.W.G, Simmons, K.J, Fulop, V, Roper, D.I.
Deposit date:2013-09-10
Release date:2015-01-21
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Inhibition of D-Ala:D-Ala ligase through a phosphorylated form of the antibiotic D-cycloserine.
Nat Commun, 8, 2017
4C5C
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BU of 4c5c by Molmil
The X-ray crystal structure of D-alanyl-D-alanine ligase in complex with ADP and D-ala-D-ala
Descriptor: ADENOSINE-5'-TRIPHOSPHATE, D-ALANINE, D-ALANINE--D-ALANINE LIGASE, ...
Authors:Batson, S, Majce, V, Lloyd, A.J, Rea, D, Fishwick, C.W.G, Simmons, K.J, Fulop, V, Roper, D.I.
Deposit date:2013-09-10
Release date:2015-01-21
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Inhibition of D-Ala:D-Ala ligase through a phosphorylated form of the antibiotic D-cycloserine.
Nat Commun, 8, 2017
6T3D
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BU of 6t3d by Molmil
Crystal structure of AmpC from E.coli
Descriptor: 1,2-ETHANEDIOL, Beta-lactamase, CHLORIDE ION, ...
Authors:Lang, P.A, Leissing, T.M, Schofield, C.J, Brem, J.
Deposit date:2019-10-10
Release date:2020-06-24
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Bicyclic Boronates as Potent Inhibitors of AmpC, the Class C beta-Lactamase from Escherichia coli .
Biomolecules, 10, 2020
5OKD
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BU of 5okd by Molmil
Crystal structure of bovine Cytochrome bc1 in complex with inhibitor SCR0911.
Descriptor: 1,2-DIHEXANOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE, 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, ...
Authors:Amporndanai, K, O'Neill, P.M, Hasnain, S.S, Antonyuk, S.V.
Deposit date:2017-07-25
Release date:2018-02-28
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:X-ray and cryo-EM structures of inhibitor-bound cytochromebc1complexes for structure-based drug discovery.
IUCrJ, 5, 2018
2XLN
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BU of 2xln by Molmil
Crystal structure of a complex between Actinomadura R39 DD-peptidase and a boronate inhibitor
Descriptor: COBALT (II) ION, D-ALANYL-D-ALANINE CARBOXYPEPTIDASE,, SULFATE ION, ...
Authors:Sauvage, E, Herman, R, Kerff, F, Rocaboy, M, Charlier, P.
Deposit date:2010-07-21
Release date:2011-01-26
Last modified:2014-06-18
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structure Guided Development of Potent Reversibly Binding Penicillin Binding Protein Inhibitors
Acs Med.Chem.Lett., 2, 2011
2XK1
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BU of 2xk1 by Molmil
Crystal structure of a complex between Actinomadura R39 DD-peptidase and a boronate inhibitor
Descriptor: COBALT (II) ION, D-ALANYL-D-ALANINE CARBOXYPEPTIDASE, SULFATE ION, ...
Authors:Sauvage, E, Herman, R, Kerff, F, Rocaboy, M, Charlier, P.
Deposit date:2010-07-07
Release date:2011-01-26
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structure Guided Development of Potent Reversibly Binding Penicillin Binding Protein Inhibitors
Acs Med.Chem.Lett., 2, 2011
5J8X
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BU of 5j8x by Molmil
CRYSTAL STRUCTURE OF E. COLI PBP5 WITH 2C
Descriptor: (4~{R})-4-[[4-(aminomethyl)phenyl]carbonylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid, D-alanyl-D-alanine carboxypeptidase DacA
Authors:Brem, J, Cain, R, McDonough, M.A, Clifton, I.J, Fishwick, C.W.G, Schofield, C.J.
Deposit date:2016-04-08
Release date:2016-08-17
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.53 Å)
Cite:Structural basis of metallo-beta-lactamase, serine-beta-lactamase and penicillin-binding protein inhibition by cyclic boronates.
Nat Commun, 7, 2016
5K48
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BU of 5k48 by Molmil
VIM-2 Metallo Beta Lactamase in complex with 3-(mercaptomethyl)-[1,1'-biphenyl]-4-carboxylic acid
Descriptor: 4-phenyl-2-(sulfanylmethyl)benzoic acid, Beta-lactamase VIM-2, FORMIC ACID, ...
Authors:Zollman, D, McDonough, M, Brem, J, Schofield, C.
Deposit date:2016-05-20
Release date:2017-06-07
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.744 Å)
Cite:In Silico Fragment-Based Design Identifies Subfamily B1 Metallo-beta-lactamase Inhibitors.
J. Med. Chem., 61, 2018
6R1N
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BU of 6r1n by Molmil
Crystal structure of S. aureus seryl-tRNA synthetase complexed to seryl sulfamoyl adenosine
Descriptor: 1,2-ETHANEDIOL, 5'-O-(N-(L-SERYL)-SULFAMOYL)ADENOSINE, DI(HYDROXYETHYL)ETHER, ...
Authors:Salimraj, R, Cain, R, Roper, D.I.
Deposit date:2019-03-14
Release date:2020-01-22
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:Structure-Guided Enhancement of Selectivity of Chemical Probe Inhibitors Targeting Bacterial Seryl-tRNA Synthetase.
J.Med.Chem., 62, 2019

 

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