Author results

1EXP
  • Download 1exp
  • View 1exp
Molmil generated image of 1exp
BETA-1,4-GLYCANASE CEX-CD
Descriptor:BETA-1,4-D-GLYCANASE CEX-CD, BETA-D-GLUCOSE, 2-deoxy-2-fluoro-alpha-D-glucopyranose
Authors:White, A., Tull, D., Johns, K.L., Withers, S.G., Rose, D.R.
Deposit date:1996-01-11
Release date:1997-01-27
Last modified:2011-11-16
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystallographic observation of a covalent catalytic intermediate in a beta-glycosidase.
Nat.Struct.Biol., 3, 1996
1DDN
  • Download 1ddn
  • View 1ddn
Molmil generated image of 1ddn
DIPHTHERIA TOX REPRESSOR (C102D MUTANT)/TOX DNA OPERATOR COMPLEX
Descriptor:33 BASE DNA CONTAINING TOXIN OPERATOR, DIPHTHERIA TOX REPRESSOR, NICKEL (II) ION
Authors:White, A., Ding, X., Vanderspek, J.C., Murphy, J.R., Ringe, D.
Deposit date:1998-06-23
Release date:1998-10-14
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structure of the metal-ion-activated diphtheria toxin repressor/tox operator complex.
Nature, 394, 1998
2EXO
  • Download 2exo
  • View 2exo
Molmil generated image of 2exo
CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF THE BETA-1,4-GLYCANASE CEX FROM CELLULOMONAS FIMI
Descriptor:EXO-1,4-BETA-D-GLYCANASE
Authors:White, A., Withers, S.G., Gilkes, N.R., Rose, D.R.
Deposit date:1994-07-11
Release date:1995-02-07
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal structure of the catalytic domain of the beta-1,4-glycanase cex from Cellulomonas fimi.
Biochemistry, 33, 1994
2OZA
  • Download 2oza
  • View 2oza
Molmil generated image of 2oza
STRUCTURE OF P38ALPHA COMPLEX
Descriptor:MAP kinase-activated protein kinase 2, Mitogen-activated protein kinase 14
Authors:White, A., Pargellis, C.A., Studts, J.M., Werneburg, B.G., Farmer II, B.T.
Deposit date:2007-02-25
Release date:2007-04-03
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Molecular basis of MAPK-activated protein kinase 2:p38 assembly
Proc.Natl.Acad.Sci.Usa, 104, 2007
2TDX
  • Download 2tdx
  • View 2tdx
Molmil generated image of 2tdx
DIPHTHERIA TOX REPRESSOR (C102D MUTANT) COMPLEXED WITH NICKEL
Descriptor:DIPHTHERIA TOX REPRESSOR, NICKEL (II) ION
Authors:White, A., Ding, X., Zheng, H., Schiering, N., Ringe, D., Murphy, J.R.
Deposit date:1998-06-22
Release date:1998-10-14
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structure of the metal-ion-activated diphtheria toxin repressor/tox operator complex.
Nature, 394, 1998
2PZY
  • Download 2pzy
  • View 2pzy
Molmil generated image of 2pzy
STRUCTURE OF MK2 COMPLEXED WITH COMPOUND 76
Descriptor:MAP kinase-activated protein kinase 2, (4R)-N-[4-({[2-(DIMETHYLAMINO)ETHYL]AMINO}CARBONYL)-1,3-THIAZOL-2-YL]-4-METHYL-1-OXO-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLINE-6-CARBOXAMIDE, STAUROSPORINE
Authors:White, A., Wu, J.P., Wang, J., Abeywardane, A., Andersen, D., Emmanuel, M., Gautschi, E., Goldberg, D.R., Kashem, M.A., Lukas, S., Mao, W., Martin, L., Morwick, T., Moss, N., Pargellis, C., Patel, U.R., Patnaude, L., Peet, G.W., Skow, D., Snow, R.J., Ward, Y., Werneburg, B.
Deposit date:2007-05-18
Release date:2007-07-31
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:The discovery of carboline analogs as potent MAPKAP-K2 inhibitors
Bioorg.Med.Chem.Lett., 17, 2007
4YH3
  • Download 4yh3
  • View 4yh3
Molmil generated image of 4yh3
CRYSTAL STRUCTURE OF HUMAN BRD4(1) IN COMPLEX WITH 4-[(2E)-3-(4-METHOXYPHENYL)-2-PHENYLPROP-2-ENOYL]-3,4-DIHYDROQUINOXALIN-2(1H)-ONE (COMPOUND 19A)
Descriptor:Bromodomain-containing protein 4, 4-[(2E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]-3,4-dihydroquinoxalin-2(1H)-one
Authors:White, A., Lakshminarasimhan, D., Suto, R.K.
Deposit date:2015-02-26
Release date:2016-01-13
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Discovery of a new chemical series of BRD4(1) inhibitors using protein-ligand docking and structure-guided design.
Bioorg.Med.Chem.Lett., 25, 2015
5DW1
  • Download 5dw1
  • View 5dw1
Molmil generated image of 5dw1
X-RAY CRYSTAL STRUCTURE OF HUMAN BRD2(BD2) IN COMPLEX WITH RVX297 TO 1.55 A RESOLUTION
Descriptor:Bromodomain-containing protein 2, 2-{3,5-dimethyl-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-5,7-dimethoxyquinazolin-4(3H)-one, SODIUM ION
Authors:White, A., Fontano, E., Suto, R.K.
Deposit date:2015-09-22
Release date:2016-06-22
Last modified:2016-07-20
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:RVX-297- a novel BD2 selective inhibitor of BET bromodomains.
Biochem.Biophys.Res.Commun., 477, 2016
5DW2
  • Download 5dw2
  • View 5dw2
Molmil generated image of 5dw2
X-RAY CRYSTAL STRUCTURE OF HUMAN BRD4(BD1) IN COMPLEX WITH RVX297 TO 1.12 A RESOLUTION
Descriptor:Bromodomain-containing protein 4, 2-{3,5-dimethyl-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-5,7-dimethoxyquinazolin-4(3H)-one, 1,2-ETHANEDIOL
Authors:White, A., Fontano, E., Suto, R.K.
Deposit date:2015-09-22
Release date:2016-06-22
Last modified:2016-07-20
Method:X-RAY DIFFRACTION (1.12 Å)
Cite:RVX-297- a novel BD2 selective inhibitor of BET bromodomains.
Biochem.Biophys.Res.Commun., 477, 2016
2R9M
  • Download 2r9m
  • View 2r9m
Molmil generated image of 2r9m
CATHEPSIN S COMPLEXED WITH COMPOUND 15
Descriptor:Cathepsin S, N-[(1S)-2-[(4-cyano-1-methylpiperidin-4-yl)amino]-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide
Authors:Ward, Y.D., Emmanuel, M.J., Thomson, D.S., Liu, W., Bekkali, Y., Frye, L.L., Girardot, M., Morwick, T., Young, E.R.R., Zindell, R., Hrapchak, M., DeTuri, M., White, A., Crane, K.M., White, D.M., Wang, Y., Hao, M.-H., Grygon, C.A., Labadia, M.E., Wildeson, J., Freeman, D., Nelson, R., Capolino, A., Peterson, J.D., Raymond, E.L., Brown, M.L., Spero, D.M.
Deposit date:2007-09-13
Release date:2007-12-18
Last modified:2019-07-24
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Design and Synthesis of Reversible Inhibitors of Cathepsin S: alpha,alpha-Disubstitution at the P1 Residue Provides Potent Inhibitors in Cellular Assays and In Vivo Models of Antigen Presentation
To be Published
2R9N
  • Download 2r9n
  • View 2r9n
Molmil generated image of 2r9n
CATHEPSIN S COMPLEXED WITH COMPOUND 26
Descriptor:Cathepsin S, N-[(1S)-2-{[(3S)-1-benzyl-3-cyanopyrrolidin-3-yl]amino}-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide
Authors:Ward, Y.D., Emmanuel, M.J., Thomson, D.S., Liu, W., Bekkali, Y., Frye, L.L., Girardot, M., Morwick, T., Young, E.R.R., Zindell, R., Hrapchak, M., DeTuri, M., White, A., Crane, K.M., White, D.M., Wang, Y., Hao, M.-H., Grygon, C.A., Labadia, M.E., Wildeson, J., Freeman, D., Nelson, R., Capolino, A., Peterson, J.D., Raymond, E.L., Brown, M.L., Spero, D.M.
Deposit date:2007-09-13
Release date:2007-12-18
Last modified:2019-07-24
Method:X-RAY DIFFRACTION (2 Å)
Cite:Design and Synthesis of Reversible Inhibitors of Cathepsin S: alpha,alpha-Disubstitution at the P1 Residue Provides Potent Inhibitors in Cellular Assays and In Vivo Models of Antigen Presentation
to be published
2R9O
  • Download 2r9o
  • View 2r9o
Molmil generated image of 2r9o
CATHEPSIN S COMPLEXED WITH COMPOUND 8
Descriptor:Cathepsin S, N-[(1S)-2-{[(1R)-2-(benzyloxy)-1-cyano-1-methylethyl]amino}-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide
Authors:Ward, Y.D., Emmanuel, M.J., Thomson, D.S., Liu, W., Bekkali, Y., Frye, L.L., Girardot, M., Morwick, T., Young, E.R.R., Zindell, R., Hrapchak, M., DeTuri, M., White, A., Crane, K.M., White, D.M., Wang, Y., Hao, M.-H., Grygon, C.A., Labadia, M.E., Wildeson, J., Freeman, D., Nelson, R., Capolino, A., Peterson, J.D., Raymond, E.L., Brown, M.L., Spero, D.M.
Deposit date:2007-09-13
Release date:2007-12-18
Last modified:2019-07-24
Method:X-RAY DIFFRACTION (2 Å)
Cite:Design and Synthesis of Reversible Inhibitors of Cathepsin S: alpha,alpha-Disubstitution at the P1 Residue Provides Potent Inhibitors in Cellular Assays and In Vivo Models of Antigen Presentation
to be published
1F5R
  • Download 1f5r
  • View 1f5r
Molmil generated image of 1f5r
RAT TRYPSINOGEN MUTANT COMPLEXED WITH BOVINE PANCREATIC TRYPSIN INHIBITOR
Descriptor:TRYPSIN II, ANIONIC, PANCREATIC TRYPSIN INHIBITOR, ...
Authors:Pasternak, A., White, A., Cahoon, M., Ringe, D., Hedstrom, L.
Deposit date:2000-06-15
Release date:2001-07-04
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:The energetic cost of induced fit catalysis: Crystal structures of trypsinogen mutants with enhanced activity and inhibitor affinity.
Protein Sci., 10, 2001
1F7Z
  • Download 1f7z
  • View 1f7z
Molmil generated image of 1f7z
RAT TRYPSINOGEN K15A COMPLEXED WITH BOVINE PANCREATIC TRYPSIN INHIBITOR
Descriptor:TRYPSIN II, ANIONIC, PANCREATIC TRYPSIN INHIBITOR, ...
Authors:Pasternak, A., White, A., Jeffery, C.J., Medina, N., Cahoon, M., Ringe, D., Hedstrom, L.
Deposit date:2000-06-28
Release date:2001-07-04
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:The energetic cost of induced fit catalysis: Crystal structures of trypsinogen mutants with enhanced activity and inhibitor affinity.
Protein Sci., 10, 2001
1FY8
  • Download 1fy8
  • View 1fy8
Molmil generated image of 1fy8
CRYSTAL STRUCTURE OF THE DELTAILE16VAL17 RAT ANIONIC TRYPSINOGEN-BPTI COMPLEX
Descriptor:TRYPSIN II, ANIONIC, PANCREATIC TRYPSIN INHIBITOR, ...
Authors:Pasternak, A., White, A., Jeffery, C.J., Ringe, D., Hedstrom, L.
Deposit date:2000-09-28
Release date:2000-11-08
Last modified:2017-10-04
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:The energetic cost of induced fit catalysis: Crystal structures of trypsinogen mutants with enhanced activity and inhibitor affinity.
Protein Sci., 10, 2001
1XQZ
  • Download 1xqz
  • View 1xqz
Molmil generated image of 1xqz
CRYSTAL STRUCTURE OF HPIM-1 KINASE AT 2.1 A RESOLUTION
Descriptor:Proto-oncogene serine/threonine-protein kinase Pim-1
Authors:Qian, K.C., Wang, L., Hickey, E.R., Studts, J., Barringer, K., Peng, C., Kronkaitis, A., Li, J., White, A., Mische, S., Farmer, B.
Deposit date:2004-10-13
Release date:2004-11-09
Last modified:2018-01-31
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural Basis of Constitutive Activity and a Unique Nucleotide Binding Mode of Human Pim-1 Kinase.
J.Biol.Chem., 280, 2005
1XR1
  • Download 1xr1
  • View 1xr1
Molmil generated image of 1xr1
CRYSTAL STRUCTURE OF HPIM-1 KINASE IN COMPLEX WITH AMP-PNP AT 2.1 A RESOLUTION
Descriptor:Proto-oncogene serine/threonine-protein kinase Pim-1, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
Authors:Qian, K.C., Wang, L., Hickey, E.R., Studts, J., Barringer, K., Peng, C., Kronkaitis, A., Li, J., White, A., Mische, S., Farmer, B.
Deposit date:2004-10-13
Release date:2004-11-09
Last modified:2018-01-31
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural Basis of Constitutive Activity and a Unique Nucleotide Binding Mode of Human Pim-1 Kinase.
J.Biol.Chem., 280, 2005
2X8D
  • Download 2x8d
  • View 2x8d
Molmil generated image of 2x8d
DISCOVERY OF A NOVEL CLASS OF TRIAZOLONES AS CHECKPOINT KINASE INHIBITORS - HIT TO LEAD EXPLORATION
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK1, 5-METHYL[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE, SULFATE ION
Authors:Read, J.A., Breed, J., Haye, H., McCall, E., Rowsell, S., Vallentine, A., White, A.
Deposit date:2010-03-08
Release date:2010-08-11
Last modified:2019-05-08
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of a Novel Class of Triazolones as Checkpoint Kinase Inhibitors-Hit to Lead Exploration.
Bioorg.Med.Chem., 20, 2010
2X8E
  • Download 2x8e
  • View 2x8e
Molmil generated image of 2x8e
DISCOVERY OF A NOVEL CLASS OF TRIAZOLONES AS CHECKPOINT KINASE INHIBITORS - HIT TO LEAD EXPLORATION
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK1, 5-METHYL-8-PYRIDIN-4-YL[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE, SULFATE ION
Authors:Read, J.A., Breed, J., Haye, H., McCall, E., Rowsell, S., Vallentine, A., White, A.
Deposit date:2010-03-09
Release date:2010-08-11
Last modified:2019-07-24
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery of a Novel Class of Triazolones as Checkpoint Kinase Inhibitors-Hit to Lead Exploration.
Bioorg.Med.Chem., 20, 2010
2X8I
  • Download 2x8i
  • View 2x8i
Molmil generated image of 2x8i
DISCOVERY OF A NOVEL CLASS OF TRIAZOLONES AS CHECKPOINT KINASE INHIBITORS - HIT TO LEAD EXPLORATION
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK1, 7-(3-hydroxyphenyl)-5-methyl[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one, SULFATE ION, ...
Authors:Read, J.A., Breed, J., Haye, H., McCall, E., Otterbein, L., Vallentine, A., White, A.
Deposit date:2010-03-09
Release date:2010-08-11
Last modified:2019-07-24
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Discovery of a Novel Class of Triazolones as Checkpoint Kinase Inhibitors-Hit to Lead Exploration.
Bioorg.Med.Chem., 20, 2010
3TGK
  • Download 3tgk
  • View 3tgk
Molmil generated image of 3tgk
TRYPSINOGEN MUTANT D194N AND DELETION OF ILE 16-VAL 17 COMPLEXED WITH BOVINE PANCREATIC TRYPSIN INHIBITOR (BPTI)
Descriptor:TRYPSIN II, ANIONIC, PANCREATIC TRYPSIN INHIBITOR, ...
Authors:Pasternak, A., White, A., Jeffery, C.J., Medina, N., Cahoon, M., Ringe, D., Hedstrom, L.
Deposit date:1998-07-19
Release date:2001-07-04
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:The energetic cost of induced fit catalysis: Crystal structures of trypsinogen mutants with enhanced activity and inhibitor affinity.
Protein Sci., 10, 2001
4J1P
  • Download 4j1p
  • View 4j1p
Molmil generated image of 4j1p
X-RAY CRYSTAL STRUCTURE OF BROMODOMAIN 2 OF HUMAN BRD2 IN COMPLEX WITH RVX208 TO 1.08 A RESOLUTION
Descriptor:Bromodomain containing 2, isoform CRA_a, 2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxyquinazolin-4(3H)-one, ...
Authors:Stein, A.J., White, A., Suto, R.K.
Deposit date:2013-02-01
Release date:2014-01-15
Method:X-RAY DIFFRACTION (1.08 Å)
Cite:RVX-208, an Inducer of ApoA-I in Humans, Is a BET Bromodomain Antagonist.
Plos One, 8, 2013
4J3I
  • Download 4j3i
  • View 4j3i
Molmil generated image of 4j3i
X-RAY CRYSTAL STRUCTURE OF BROMODOMAIN COMPLEX TO 1.24 A RESOLUTION
Descriptor:Bromodomain-containing protein 4, 2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxyquinazolin-4(3H)-one, 1,2-ETHANEDIOL, ...
Authors:Stein, A.J., White, A., Suto, R.K.
Deposit date:2013-02-05
Release date:2014-01-15
Method:X-RAY DIFFRACTION (1.24 Å)
Cite:RVX-208, an Inducer of ApoA-I in Humans, Is a BET Bromodomain Antagonist.
Plos One, 8, 2013
4MC1
  • Download 4mc1
  • View 4mc1
Molmil generated image of 4mc1
HIV PROTEASE IN COMPLEX WITH SA526P
Descriptor:Protease, CHLORIDE ION, (3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4S)-4-tert-butyl-7-fluoro-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate
Authors:Ganguly, A.K., Alluri, S.S., Wang, C., Antropow, A., White, A., Caroccia, D., Biswas, D., Kang, E., Zhang, L., Carroll, S.S., Burlein, C., Munshi, V., Orth, P., Strickland, C.
Deposit date:2013-08-21
Release date:2014-04-02
Method:X-RAY DIFFRACTION (1.39 Å)
Cite:Structural Optimization of Cyclic Sulfonamide based Novel HIV-1 Protease Inhibitors to Pico Molar Affinities guided by X-ray Crystallographic Analysis
Tetrahedron, 2014
4MC6
  • Download 4mc6
  • View 4mc6
Molmil generated image of 4mc6
HIV PROTEASE IN COMPLEX WITH SA499
Descriptor:Protease, 1-tert-butyl-3-{(2S,3R)-4-[(4R)-7-fluoro-1,1-dioxido-4-(propan-2-yl)-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}urea, 1,2-ETHANEDIOL, ...
Authors:Ganguly, A.K., Alluri, S.S., Wang, C., Antropow, A., White, A., Caroccia, D., Biswas, D., Kang, E., Zhang, L., Carroll, S.S., Burlein, C., Munshi, V., Orth, P., Strickland, C.
Deposit date:2013-08-21
Release date:2014-04-02
Method:X-RAY DIFFRACTION (1.31 Å)
Cite:Structural Optimization of Cyclic Sulfonamide based Novel HIV-1 Protease Inhibitors to Pico Molar Affinities guided by X-ray Crystallographic Analysis
Tetrahedron, 2014