Author results

5V2N
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CRYSTAL STRUCTURE OF APO HUMAN SETD8
Descriptor:N-lysine methyltransferase KMT5A, 1,2-ETHANEDIOL
Authors:Skene, R.J.
Deposit date:2017-03-05
Release date:2018-03-07
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal Structure of APO Human SETD8
To Be Published
4EBV
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STRUCTURE OF FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH NOVEL ALLOSTERIC INHIBITOR
Descriptor:Focal adhesion kinase 1, 8-(4-ethylphenyl)-5-methyl-2,5-dihydropyrazolo[4,3-c][2,1]benzothiazine 4,4-dioxide, ISOPROPYL ALCOHOL
Authors:Skene, R.J., Hosfield, D.J.
Deposit date:2012-03-25
Release date:2012-08-22
Last modified:2013-03-27
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:Discovery and characterization of novel allosteric FAK inhibitors.
Eur.J.Med.Chem., 61, 2013
4G1F
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CRYSTAL STRUCTURE OF HUMAN DIPEPTIDYL PEPTIDASE IV IN COMPLEX WITH A PYRIDOPYRIMIDINEDIONE ANALOGUE
Descriptor:Dipeptidyl peptidase 4, 7-amino-6-(aminomethyl)-5-(2-bromophenyl)-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione, N-ACETYL-D-GLUCOSAMINE
Authors:Skene, R.J., Gwaltney, S.L.
Deposit date:2012-07-10
Release date:2013-02-27
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structure-based design of pyridopyrimidinediones as dipeptidyl peptidase IV inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
4I4E
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STRUCTURE OF FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH HINGE BINDING PYRAZOLOBENZOTHIAZINE COMPOUND.
Descriptor:Focal adhesion kinase 1, [4-(2-hydroxyethyl)piperidin-1-yl][4-(5-methyl-4,4-dioxido-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazin-8-yl)phenyl]methanone
Authors:Skene, R.J., Hosfield, D.J.
Deposit date:2012-11-27
Release date:2013-03-06
Last modified:2013-04-24
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Structure-based discovery of cellular-active allosteric inhibitors of FAK.
Bioorg.Med.Chem.Lett., 23, 2013
4I4F
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STRUCTURE OF FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH AN ALLOSTERIC BINDING PYRAZOLOBENZOTHIAZINE COMPOUND.
Descriptor:Focal adhesion kinase 1, ISOPROPYL ALCOHOL, N-(4-tert-butylbenzyl)-1,5-dimethyl-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazin-8-amine 4,4-dioxide
Authors:Skene, R.J., Hosfield, D.J.
Deposit date:2012-11-27
Release date:2013-02-06
Last modified:2013-04-24
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Structure-based discovery of cellular-active allosteric inhibitors of FAK.
Bioorg.Med.Chem.Lett., 23, 2013
6B33
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STRUCTURE OF RORGT IN COMPLEX WITH A NOVEL INVERSE AGONIST 3
Descriptor:Nuclear receptor ROR-gamma, (2R)-N~2~-(3-chloro-4-cyanophenyl)-N~4~-[3-(cyclopropylmethyl)-2,4-dioxo-1-(propan-2-yl)-1,2,3,4-tetrahydroquinazolin-6-yl]morpholine-2,4-dicarboxamide
Authors:Skene, R.J., Hoffman, I., Snell, G.
Deposit date:2017-09-20
Release date:2018-11-21
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:Discovery of orally efficacious RORgt inverse agonists. Part 4: Design and Synthesis of Conformationally Constrained Scaffolds.
To Be Published
1N3L
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CRYSTAL STRUCTURE OF A HUMAN AMINOACYL-TRNA SYNTHETASE CYTOKINE
Descriptor:tyrosyl-tRNA synthetase, SULFATE ION, GLYCEROL
Authors:Yang, X.-L., Skene, R.J., McRee, D.E., Schimmel, P.
Deposit date:2002-10-28
Release date:2002-11-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.18 Å)
Cite:Crystal structure of a human aminoacyl-tRNA synthetase cytokine
Proc.Natl.Acad.Sci.USA, 99, 2002
1NNF
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CRYSTAL STRUCTURE ANALYSIS OF HAEMOPHLIUS INFLUENZAE FERRIC-ION BINDING PROTEIN H9Q MUTANT FORM
Descriptor:Iron-utilization periplasmic protein, FE (III) ION, {[-(BIS-CARBOXYMETHYL-AMINO)-ETHYL]-CARBOXYMETHYL-AMINO}-ACETIC ACID
Authors:Shouldice, S.R., Dougan, D.R., Skene, R.J., Tari, L.W., McRee, D.E., Yu, R.-H., Schryvers, A.B.
Deposit date:2003-01-13
Release date:2003-04-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:High Resolution Structure of an Alternate Form of the Ferric ion Binding Protein from Haemophilus influenzae
J.Biol.Chem., 278, 2003
1NTG
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CRYSTAL STRUCTURE OF THE EMAP II-LIKE CYTOKINE RELEASED FROM HUMAN TYROSYL-TRNA SYNTHETASE
Descriptor:Tyrosyl-tRNA synthetase
Authors:Yang, X.-L., Skene, R.J., Mcree, D.E., Schimmel, P.
Deposit date:2003-01-29
Release date:2003-05-13
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:Crystal Structure of an EMAP-II-like Cytokine Released from a human tRNA Synthetase
Helv.Chim.Acta, 86, 2003
1Q35
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CRYSTAL STRUCTURE OF PASTEURELLA HAEMOLYTICA APO FERRIC ION-BINDING PROTEIN A
Descriptor:iron binding protein FbpA, 1,2-ETHANEDIOL, FORMIC ACID
Authors:Shouldice, S.R., Dougan, D.R., Skene, R.J., Snell, G., Scheibe, D., Williams, P.A., Kirby, S., McRee, D.E., Schryvers, A.B., Tari, L.W.
Deposit date:2003-07-28
Release date:2003-11-11
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Crystal structure of Pasteurella haemolytica ferric ion-binding protein A reveals a novel class of bacterial iron-binding proteins
J.Biol.Chem., 278, 2003
1QVS
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CRYSTAL STRUCTURE OF HAEMOPHILUS INFLUENZAE H9A MUTANT HOLO FERRIC ION-BINDING PROTEIN A
Descriptor:Iron-utilization periplasmic protein, FE (III) ION, PHOSPHATE ION
Authors:Shouldice, S.R., Skene, R.J., Dougan, D.R., McRee, D.E., Tari, L.W., Schryvers, A.B.
Deposit date:2003-08-28
Release date:2003-11-04
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Presence of ferric hydroxide clusters in mutants of Haemophilus influenzae ferric ion-binding protein A
Biochemistry, 42, 2003
1QW0
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CRYSTAL STRUCTURE OF HAEMOPHILUS INFLUENZAE N175L MUTANT HOLO FERRIC ION-BINDING PROTEIN A
Descriptor:Iron-utilization periplasmic protein, FE (III) ION, PHOSPHATE ION
Authors:Shouldice, S.R., Skene, R.J., Dougan, D.R., McRee, D.E., Tari, L.W., Schryvers, A.B.
Deposit date:2003-08-29
Release date:2003-11-04
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Presence of ferric hydroxide clusters in mutants of Haemophilus influenzae ferric ion-binding protein A
Biochemistry, 42, 2003
1R6T
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CRYSTAL STRUCTURE OF HUMAN TRYPTOPHANYL-TRNA SYNTHETASE
Descriptor:Tryptophanyl-tRNA synthetase, TRYPTOPHANYL-5'AMP, GLYCEROL
Authors:Yang, X.-L., Otero, F.J., Skene, R.J., McRee, D.E., Ribas de Pouplana, L., Schimmel, P.
Deposit date:2003-10-16
Release date:2004-01-06
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal structures that suggest late development of genetic code components for differentiating aromatic side chains
Proc.Natl.Acad.Sci.USA, 100, 2003
1R6U
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CRYSTAL STRUCTURE OF AN ACTIVE FRAGMENT OF HUMAN TRYPTOPHANYL-TRNA SYNTHETASE WITH CYTOKINE ACTIVITY
Descriptor:Tryptophanyl-tRNA synthetase, TRYPTOPHANYL-5'AMP, GLYCEROL
Authors:Yang, X.-L., Otero, F.J., Skene, R.J., McRee, D.E., Ribas de Pouplana, L., Schimmel, P.
Deposit date:2003-10-16
Release date:2004-01-06
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Functional and crystal structure analysis of active site adaptations of a potent anti-angiogenic human tRNA synthetase
Structure, 15, 2007
1R9M
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CRYSTAL STRUCTURE OF HUMAN DIPEPTIDYL PEPTIDASE IV AT 2.1 ANG. RESOLUTION.
Descriptor:Dipeptidyl peptidase IV, N-ACETYL-D-GLUCOSAMINE, ALPHA-D-MANNOSE, ...
Authors:Aertgeerts, K., Ye, S., Tennant, M.G., Collins, B., Rogers, J., Sang, B.C., Skene, R.J., Webb, D.R., Prasad, G.S.
Deposit date:2003-10-30
Release date:2004-06-29
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal structure of human dipeptidyl peptidase IV in complex with a decapeptide reveals details on substrate specificity and tetrahedral intermediate formation.
Protein Sci., 13, 2004
1RIQ
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THE CRYSTAL STRUCTURE OF THE CATALYTIC FRAGMENT OF THE ALANYL-TRNA SYNTHETASE
Descriptor:Alanyl-tRNA synthetase
Authors:Swairjo, M.A., Otero, F.J., Yang, X.-L., Lovato, M.A., Skene, R.J., McRee, D.E., Ribas de Pouplana, L., Schimmel, P.
Deposit date:2003-11-17
Release date:2004-04-06
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.14 Å)
Cite:Alanyl-tRNA Synthetase Crystal Structure and Design for Acceptor-Stem Recognition
Mol.Cell, 13, 2004
1SI0
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CRYSTAL STRUCTURE OF MANNHEIMIA HAEMOLYTICA FERRIC IRON-BINDING PROTEIN A IN A CLOSED CONFORMATION
Descriptor:iron binding protein FbpA, FE (III) ION, CARBONATE ION, ...
Authors:Shouldice, S.R., Skene, R.J., Dougan, D.R., Snell, G., McRee, D.E., Schryvers, A.B., Tari, L.W.
Deposit date:2004-02-26
Release date:2004-06-08
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Structural basis for iron binding and release by a novel class of periplasmic iron-binding proteins found in gram-negative pathogens.
J.Bacteriol., 186, 2004
1SI1
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CRYSTAL STRUCTURE OF MANNHEIMIA HAEMOLYTICA FERRIC IRON-BINDING PROTEIN A IN AN OPEN CONFORMATION
Descriptor:iron binding protein FbpA, FE (III) ION
Authors:Shouldice, S.R., Skene, R.J., Dougan, D.R., Snell, G., McRee, D.E., Schryvers, A.B., Tari, L.W.
Deposit date:2004-02-26
Release date:2004-06-08
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Structural basis for iron binding and release by a novel class of periplasmic iron-binding proteins found in gram-negative pathogens.
J.Bacteriol., 186, 2004
1T45
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STRUCTURAL BASIS FOR THE AUTOINHIBITION AND STI-571 INHIBITION OF C-KIT TYROSINE KINASE
Descriptor:Homo sapiens v-kit Hardy-Zuckerman 4 feline sarcoma viral oncogene homolog
Authors:Mol, C.D., Dougan, D.R., Schneider, T.R., Skene, R.J., Kraus, M.L., Scheibe, D.N., Snell, G.P., Zou, H., Sang, B.C., Wilson, K.P.
Deposit date:2004-04-28
Release date:2004-06-15
Last modified:2017-08-23
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural basis for the autoinhibition and STI-571 inhibition of c-Kit tyrosine kinase.
J.Biol.Chem., 279, 2004
1T46
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STRUCTURAL BASIS FOR THE AUTOINHIBITION AND STI-571 INHIBITION OF C-KIT TYROSINE KINASE
Descriptor:Homo sapiens v-kit Hardy-Zuckerman 4 feline sarcoma viral oncogene homolog, PHOSPHATE ION, 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE
Authors:Mol, C.D., Dougan, D.R., Schneider, T.R., Skene, R.J., Kraus, M.L., Scheibe, D.N., Snell, G.P., Zou, H., Sang, B.C., Wilson, K.P.
Deposit date:2004-04-28
Release date:2004-06-15
Last modified:2017-08-23
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structural basis for the autoinhibition and STI-571 inhibition of c-Kit tyrosine kinase.
J.Biol.Chem., 279, 2004
1T64
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CRYSTAL STRUCTURE OF HUMAN HDAC8 COMPLEXED WITH TRICHOSTATIN A
Descriptor:Histone deacetylase 8, ZINC ION, CALCIUM ION, ...
Authors:Somoza, J.R., Skene, R.J., Katz, B.A., Mol, C., Ho, J.D., Jennings, A.J., Luong, C., Arvai, A., Buggy, J.J., Chi, E., Tang, J., Sang, B.-C., Verner, E., Wynands, R., Leahy, E.M., Dougan, D.R., Snell, G., Navre, M., Knuth, M.W., Swanson, R.V., McRee, D.E., Tari, L.W.
Deposit date:2004-05-05
Release date:2004-07-27
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural Snapshots of Human HDAC8 Provide Insights into the Class I Histone Deacetylases
Structure, 12, 2004
1T67
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CRYSTAL STRUCTURE OF HUMAN HDAC8 COMPLEXED WITH MS-344
Descriptor:Histone deacetylase 8, ZINC ION, SODIUM ION, ...
Authors:Somoza, J.R., Skene, R.J., Katz, B.A., Mol, C., Ho, J.D., Jennings, A.J., Luong, C., Arvai, A., Buggy, J.J., Chi, E., Tang, J., Sang, B.-C., Verner, E., Wynands, R., Leahy, E.M., Dougan, D.R., Snell, G., Navre, M., Knuth, M.W., Swanson, R.V., McRee, D.E., Tari, L.W.
Deposit date:2004-05-05
Release date:2004-07-27
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Structural Snapshots of Human HDAC8 Provide Insights into the Class I Histone Deacetylases
Structure, 12, 2004
1T69
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CRYSTAL STRUCTURE OF HUMAN HDAC8 COMPLEXED WITH SAHA
Descriptor:Histone deacetylase 8, ZINC ION, OCTANEDIOIC ACID HYDROXYAMIDE PHENYLAMIDE
Authors:Somoza, J.R., Skene, R.J., Katz, B.A., Mol, C., Ho, J.D., Jennings, A.J., Luong, C., Arvai, A., Buggy, J.J., Chi, E., Tang, J., Sang, B.-C., Verner, E., Wynands, R., Leahy, E.M., Dougan, D.R., Snell, G., Navre, M., Knuth, M.W., Swanson, R.V., McRee, D.E., Tari, L.W.
Deposit date:2004-05-05
Release date:2004-07-27
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.91 Å)
Cite:Structural Snapshots of Human HDAC8 Provide Insights into the Class I Histone Deacetylases
Structure, 12, 2004
1VKG
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CRYSTAL STRUCTURE OF HUMAN HDAC8 COMPLEXED WITH CRA-19156
Descriptor:Histone deacetylase 8, ZINC ION, SODIUM ION, ...
Authors:Somoza, J.R., Skene, R.J., Katz, B.A., Mol, C., Ho, J.D., Jennings, A.J., Luong, C., Arvai, A., Buggy, J.J., Chi, E., Tang, J., Sang, B.-C., Verner, E., Wynands, R., Leahy, E.M., Dougan, D.R., Snell, G., Navre, M., Knuth, M.W., Swanson, R.V., McRee, D.E., Tari, L.W.
Deposit date:2004-05-13
Release date:2004-07-27
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structural Snapshots of Human HDAC8 Provide Insights into the Class I Histone Deacetylases
Structure, 12, 2004
1XU7
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CRYSTAL STRUCTURE OF THE INTERFACE OPEN CONFORMATION OF TETRAMERIC 11B-HSD1
Descriptor:Corticosteroid 11-beta-dehydrogenase, isozyme 1, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Hosfield, D.J., Wu, Y., Skene, R.J., Hilger, M., Jennings, A., Snell, G.P., Aertgeerts, K.
Deposit date:2004-10-25
Release date:2004-11-02
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Conformational Flexibility in Crystal Structures of Human 11beta-hydroxysteroid dehydrogenase type I provide insights into glucocorticoid interconversion and enzyme regulation.
J.Biol.Chem., 280, 2005
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