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3FUM
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BU of 3fum by Molmil
Leukotriene A4 hydrolase in complex with (R)-pyridin-4-yl[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol
Descriptor: (R)-pyridin-4-yl[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol, ACETATE ION, IMIDAZOLE, ...
Authors:Davies, D.R.
Deposit date:2009-01-14
Release date:2009-07-28
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Discovery of leukotriene A4 hydrolase inhibitors using metabolomics biased fragment crystallography.
J.Med.Chem., 52, 2009
3FTU
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BU of 3ftu by Molmil
Leukotriene A4 hydrolase in complex with dihydroresveratrol
Descriptor: 5-[2-(4-hydroxyphenyl)ethyl]benzene-1,3-diol, ACETATE ION, IMIDAZOLE, ...
Authors:Davies, D.R.
Deposit date:2009-01-13
Release date:2009-07-28
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of leukotriene A4 hydrolase inhibitors using metabolomics biased fragment crystallography.
J.Med.Chem., 52, 2009
3FTS
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BU of 3fts by Molmil
Leukotriene A4 hydrolase in complex with resveratrol
Descriptor: ACETATE ION, IMIDAZOLE, Leukotriene A-4 hydrolase, ...
Authors:Davies, D.R.
Deposit date:2009-01-13
Release date:2009-07-28
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.33 Å)
Cite:Discovery of leukotriene A4 hydrolase inhibitors using metabolomics biased fragment crystallography.
J.Med.Chem., 52, 2009
3FU6
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BU of 3fu6 by Molmil
Leukotriene A4 hydrolase in complex with fragment (4-thiophen-2-ylphenyl)methanamine
Descriptor: 1-(4-thiophen-2-ylphenyl)methanamine, ACETATE ION, IMIDAZOLE, ...
Authors:Davies, D.R.
Deposit date:2009-01-14
Release date:2009-07-28
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Discovery of leukotriene A4 hydrolase inhibitors using metabolomics biased fragment crystallography.
J.Med.Chem., 52, 2009
3FUN
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BU of 3fun by Molmil
Leukotriene A4 hydrolase in complex with {4-[(2R)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-ylphenyl)methanone
Descriptor: ACETATE ION, IMIDAZOLE, Leukotriene A-4 hydrolase, ...
Authors:Davies, D.R.
Deposit date:2009-01-14
Release date:2009-07-28
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Discovery of leukotriene A4 hydrolase inhibitors using metabolomics biased fragment crystallography.
J.Med.Chem., 52, 2009
3FTW
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BU of 3ftw by Molmil
Leukotriene A4 hydrolase in complex with fragments N-(pyridin-3-ylmethyl)aniline and acetate
Descriptor: ACETATE ION, IMIDAZOLE, Leukotriene A-4 hydrolase, ...
Authors:Davies, D.R.
Deposit date:2009-01-13
Release date:2009-07-28
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Discovery of leukotriene A4 hydrolase inhibitors using metabolomics biased fragment crystallography.
J.Med.Chem., 52, 2009
3FUD
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BU of 3fud by Molmil
Leukotriene A4 hydrolase in complex with N-methyl-1-(2-thiophen-2-ylphenyl)methanamine
Descriptor: ACETATE ION, IMIDAZOLE, Leukotriene A-4 hydrolase, ...
Authors:Davies, D.R.
Deposit date:2009-01-14
Release date:2009-07-28
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of leukotriene A4 hydrolase inhibitors using metabolomics biased fragment crystallography.
J.Med.Chem., 52, 2009
3FUE
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BU of 3fue by Molmil
Leukotriene A4 hydrolase in complex with fragment 5-chloroindole and bestatin
Descriptor: 2-(3-AMINO-2-HYDROXY-4-PHENYL-BUTYRYLAMINO)-4-METHYL-PENTANOIC ACID, 5-chloro-1H-indole, IMIDAZOLE, ...
Authors:Davies, D.R.
Deposit date:2009-01-14
Release date:2009-07-28
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.38 Å)
Cite:Discovery of leukotriene A4 hydrolase inhibitors using metabolomics biased fragment crystallography.
J.Med.Chem., 52, 2009
1JY1
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BU of 1jy1 by Molmil
CRYSTAL STRUCTURE OF HUMAN TYROSYL-DNA PHOSPHODIESTERASE (TDP1)
Descriptor: TYROSYL-DNA PHOSPHODIESTERASE
Authors:Davies, D.R, Interthal, H, Champoux, J.J, Hol, W.G.J.
Deposit date:2001-09-10
Release date:2002-02-20
Last modified:2021-10-27
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:The crystal structure of human tyrosyl-DNA phosphodiesterase, Tdp1.
Structure, 10, 2002
4WXR
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BU of 4wxr by Molmil
X-ray crystal structure of NS3 Helicase from HCV with a bound inhibitor at 2.42 A resolution
Descriptor: NS3, {6-(3,5-diaminophenyl)-1-[4-(propan-2-yl)benzyl]-1H-indol-3-yl}acetic acid
Authors:Davies, D.R, Kim, H, Lorimer, D.
Deposit date:2014-11-14
Release date:2015-12-23
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.42 Å)
Cite:crystal structure of NS3 Helicase from HCV with a bound inhibitor
TO BE PUBLISHED
4WXP
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BU of 4wxp by Molmil
X-ray crystal structure of NS3 Helicase from HCV with a bound fragment inhibitor at 2.08 A resolution
Descriptor: (1-methyl-1H-indol-3-yl)acetic acid, CHLORIDE ION, NS3-4 protease, ...
Authors:Davies, D.R.
Deposit date:2014-11-14
Release date:2015-12-23
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:crystal structure of NS3 Helicase from HCV with a bound fragment inhibitor
TO BE PUBLISHED
4ZBN
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BU of 4zbn by Molmil
Non-helical DNA Triplex Forms a Unique Aptamer Scaffold for High Affinity Recognition of Nerve Growth Factor
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Beta-nerve growth factor, DNA (28-MER)
Authors:Davies, D.R, Edwards, T.E.
Deposit date:2015-04-15
Release date:2015-06-10
Last modified:2015-07-15
Method:X-RAY DIFFRACTION (2.447 Å)
Cite:Non-helical DNA Triplex Forms a Unique Aptamer Scaffold for High Affinity Recognition of Nerve Growth Factor.
Structure, 23, 2015
5W8L
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BU of 5w8l by Molmil
Crystal Structure of Lactate Dehydrogenase A in complex with inhibitor compound 59 and NADH
Descriptor: 1,2-ETHANEDIOL, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 2-{3-([1,1'-biphenyl]-3-yl)-5-(cyclopropylmethyl)-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid, ...
Authors:Davies, D.R, Dranow, D.M.
Deposit date:2017-06-21
Release date:2018-01-17
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Discovery and Optimization of Potent, Cell-Active Pyrazole-Based Inhibitors of Lactate Dehydrogenase (LDH).
J. Med. Chem., 60, 2017
6Q13
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BU of 6q13 by Molmil
CRYSTAL STRUCTURE OF LDHA IN COMPLEX WITH COMPOUND NCGC00420737-09 AT 2.00 A RESOLUTION
Descriptor: 1,2-ETHANEDIOL, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-{3-[(5-methylthiophen-2-yl)ethynyl]phenyl}-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid, ...
Authors:Davies, D.R, Dranow, D.M.
Deposit date:2019-08-02
Release date:2020-09-23
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2 Å)
Cite:Pyrazole-Based Lactate Dehydrogenase Inhibitors with Optimized Cell Activity and Pharmacokinetic Properties.
J.Med.Chem., 63, 2020
3OCT
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BU of 3oct by Molmil
Crystal structure of bruton's tyrosine kinase mutant V555R in complex with dasatinib
Descriptor: N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE, Tyrosine-protein kinase BTK
Authors:Davies, D.R, Staker, B.L.
Deposit date:2010-08-10
Release date:2010-11-03
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:A novel, specific Btk inhibitor antagonizes BCR and Fc[gamma]R signaling and suppresses inflammatory arthritis
To be Published
3OCS
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BU of 3ocs by Molmil
Crystal structure of bruton's tyrosine kinase in complex with inhibitor CGI1746
Descriptor: 4-tert-butyl-N-[2-methyl-3-(4-methyl-6-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}-5-oxo-4,5-dihydropyrazin-2-yl)phenyl]benzamide, BETA-MERCAPTOETHANOL, SULFATE ION, ...
Authors:Davies, D.R, Gallion, S.L, Staker, B.L.
Deposit date:2010-08-10
Release date:2010-11-03
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:A novel, specific Btk inhibitor antagonizes BCR and Fc[gamma]R signaling and suppresses inflammatory arthritis
To be Published
3F2C
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BU of 3f2c by Molmil
DNA Polymerase PolC from Geobacillus kaustophilus complex with DNA, dGTP and Mn
Descriptor: 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, 5'-D(*DAP*DTP*DAP*DAP*DCP*DGP*DGP*DTP*DTP*DGP*DCP*DCP*DCP*DGP*DTP*DCP*DTP*DCP*DAP*DCP*DTP*DG)-3', 5'-D(*DCP*DAP*DGP*DTP*DGP*DAP*DGP*DAP*DCP*DGP*DGP*DGP*DCP*DAP*DAP*DCP*DC)-3', ...
Authors:Davies, D.R, Evans, R.J, Bullard, J.M, Christensen, J, Green, L.S, Guiles, J.W, Ribble, W.K, Janjic, N, Jarvis, T.C.
Deposit date:2008-10-29
Release date:2009-01-20
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure of PolC reveals unique DNA binding and fidelity determinants.
Proc.Natl.Acad.Sci.USA, 105, 2008
3F2D
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BU of 3f2d by Molmil
DNA Polymerase PolC from Geobacillus kaustophilus complex with DNA, dGTP, Mn and Zn
Descriptor: 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, 5'-D(*DAP*DTP*DAP*DAP*DCP*DGP*DGP*DTP*DTP*DGP*DCP*DCP*DCP*DGP*DTP*DCP*DTP*DCP*DAP*DCP*DTP*DG)-3', 5'-D(*DCP*DAP*DGP*DTP*DGP*DAP*DGP*DAP*DCP*DGP*DGP*DGP*DCP*DAP*DAP*DCP*DC)-3', ...
Authors:Davies, D.R, Evans, R.J, Bullard, J.M, Christensen, J, Green, L.S, Guiles, J.W, Ribble, W.K, Janjic, N, Jarvis, T.C.
Deposit date:2008-10-29
Release date:2009-01-20
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.51 Å)
Cite:Structure of PolC reveals unique DNA binding and fidelity determinants.
Proc.Natl.Acad.Sci.USA, 105, 2008
3F2B
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BU of 3f2b by Molmil
DNA Polymerase PolC from Geobacillus kaustophilus complex with DNA, dGTP, Mg and Zn
Descriptor: 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, 5'-D(*DAP*DTP*DAP*DAP*DCP*DGP*DGP*DTP*DTP*DGP*DCP*DCP*DCP*DGP*DTP*DCP*DTP*DCP*DAP*DCP*DTP*DG)-3', 5'-D(*DCP*DAP*DGP*DTP*DGP*DAP*DGP*DAP*DCP*DGP*DGP*DGP*DCP*DAP*DAP*DCP*DC)-3', ...
Authors:Davies, D.R, Evans, R.J, Bullard, J.M, Christensen, J, Green, L.S, Guiles, J.W, Ribble, W.K, Janjic, N, Jarvis, T.C.
Deposit date:2008-10-29
Release date:2009-01-20
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.39 Å)
Cite:Structure of PolC reveals unique DNA binding and fidelity determinants.
Proc.Natl.Acad.Sci.USA, 105, 2008
3FTZ
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BU of 3ftz by Molmil
Leukotriene A4 hydrolase in complex with fragment 2-(pyridin-3-ylmethoxy)aniline
Descriptor: 2-(pyridin-3-ylmethoxy)aniline, ACETATE ION, IMIDAZOLE, ...
Authors:Davies, D.R.
Deposit date:2009-01-13
Release date:2010-01-05
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of 4-[(2S)-2-{[4-(4-chlorophenoxy)phenoxy]methyl}-1-pyrrolidinyl]butanoic acid (DG-051) as a novel leukotriene A4 hydrolase inhibitor of leukotriene B4 biosynthesis.
J.Med.Chem., 53, 2010
3FUL
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BU of 3ful by Molmil
Leukotriene A4 hydrolase in complex with pyridin-4-yl[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
Descriptor: IMIDAZOLE, Leukotriene A-4 hydrolase, YTTERBIUM (III) ION, ...
Authors:Davies, D.R.
Deposit date:2009-01-14
Release date:2010-01-05
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.39 Å)
Cite:Discovery of 4-[(2S)-2-{[4-(4-chlorophenoxy)phenoxy]methyl}-1-pyrrolidinyl]butanoic acid (DG-051) as a novel leukotriene A4 hydrolase inhibitor of leukotriene B4 biosynthesis.
J.Med.Chem., 53, 2010
1MUH
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BU of 1muh by Molmil
CRYSTAL STRUCTURE OF TN5 TRANSPOSASE COMPLEXED WITH TRANSPOSON END DNA
Descriptor: DNA NON-TRANSFERRED STRAND, DNA TRANSFERRED STRAND, MAGNESIUM ION, ...
Authors:Thoden, J.B, Holden, H.M, Davies, D.R, Goryshin, I.Y, Reznikoff, W.S, Rayment, I.
Deposit date:2002-09-23
Release date:2002-09-27
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Three-dimensional structure of the Tn5 synaptic complex transposition intermediate.
Science, 289, 2000
1BQL
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BU of 1bql by Molmil
STRUCTURE OF AN ANTI-HEL FAB FRAGMENT COMPLEXED WITH BOBWHITE QUAIL LYSOZYME
Descriptor: BOBWHITE QUAIL LYSOZYME, HYHEL-5 FAB (HEAVY CHAIN), HYHEL-5 FAB (LIGHT CHAIN)
Authors:Chacko, S, Davies, D.R.
Deposit date:1995-02-03
Release date:1995-04-20
Last modified:2017-12-20
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Refined structures of bobwhite quail lysozyme uncomplexed and complexed with the HyHEL-5 Fab fragment.
Proteins, 26, 1996
6APR
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BU of 6apr by Molmil
STRUCTURES OF COMPLEXES OF RHIZOPUSPEPSIN WITH PEPSTATIN AND OTHER STATINE-CONTAINING INHIBITORS
Descriptor: PEPSTATIN, RHIZOPUSPEPSIN
Authors:Suguna, K, Davies, D.R.
Deposit date:1989-08-03
Release date:1991-04-15
Last modified:2017-11-29
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structures of complexes of rhizopuspepsin with pepstatin and other statine-containing inhibitors.
Proteins, 13, 1992
1AER
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BU of 1aer by Molmil
DOMAIN III OF PSEUDOMONAS AERUGINOSA EXOTOXIN COMPLEXED WITH BETA-TAD
Descriptor: 2-(1,5-DIDEOXYRIBOSE)-4-AMIDO-THIAZOLE, ADENOSINE MONOPHOSPHATE, BETA-METHYLENE-THIAZOLE-4-CARBOXYAMIDE-ADENINE DINUCLEOTIDE, ...
Authors:Li, M, Dyda, F, Benhar, I, Pastan, I, Davies, D.R.
Deposit date:1995-12-11
Release date:1996-06-10
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal structure of the catalytic domain of Pseudomonas exotoxin A complexed with a nicotinamide adenine dinucleotide analog: implications for the activation process and for ADP ribosylation
Proc.Natl.Acad.Sci.USA, 93, 1996

218853

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