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5KBE
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CRYSTAL STRUCTURE OF THE AROMATIC SENSOR DOMAIN OF MOPR IN COMPLEX WITH PHENOL
Descriptor:MopR, ZINC ION, PHENOL
Authors:Ray, S., Anand, R., Panjikar, S.
Deposit date:2016-06-03
Release date:2016-07-13
Last modified:2016-08-31
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structural Basis of Selective Aromatic Pollutant Sensing by the Effector Binding Domain of MopR, an NtrC Family Transcriptional Regulator.
Acs Chem.Biol., 11, 2016
5KBG
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CRYSTAL STRUCTURE OF THE AROMATIC SENSOR DOMAIN OF MOPR IN COMPLEX WITH OCRESOL
Descriptor:MopR, ZINC ION, o-cresol
Authors:Ray, S., Anand, R., Panjikar, S.
Deposit date:2016-06-03
Release date:2016-07-13
Last modified:2016-08-31
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structural Basis of Selective Aromatic Pollutant Sensing by the Effector Binding Domain of MopR, an NtrC Family Transcriptional Regulator.
Acs Chem.Biol., 11, 2016
5KBH
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CRYSTAL STRUCTURE OF THE AROMATIC SENSOR DOMAIN OF MOPR IN COMPLEX WITH 3-CHLORO-PHENOL
Descriptor:MopR, ZINC ION, 3-CHLOROPHENOL
Authors:Ray, S., Anand, R., Panjikar, S.
Deposit date:2016-06-03
Release date:2016-07-13
Last modified:2016-08-31
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Structural Basis of Selective Aromatic Pollutant Sensing by the Effector Binding Domain of MopR, an NtrC Family Transcriptional Regulator.
Acs Chem.Biol., 11, 2016
5KBI
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CRYSTAL STRUCTURE OF THE AROMATIC SENSOR DOMAIN OF MOPR IN COMPLEX WITH CATACHOL
Descriptor:MopR, ZINC ION, CATECHOL
Authors:Ray, S., Anand, R., Panjikar, S.
Deposit date:2016-06-03
Release date:2016-07-13
Last modified:2016-08-31
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structural Basis of Selective Aromatic Pollutant Sensing by the Effector Binding Domain of MopR, an NtrC Family Transcriptional Regulator.
Acs Chem.Biol., 11, 2016
5XAY
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CRYSTAL STRUCTURE OF FULL LENGTH TYLP, A TETR REGULATOR FROM STREPTOMYCES FRADIAE
Descriptor:Gamma-butyrolactone receptor protein
Authors:Ray, S., Panjikar, S., Anand, R.
Deposit date:2017-03-15
Release date:2017-08-02
Last modified:2017-09-27
Method:X-RAY DIFFRACTION (2.58 Å)
Cite:Functional insights into the mode of DNA and ligand binding of the TetR family regulator TylP from Streptomyces fradiae
J. Biol. Chem., 292, 2017
5XAZ
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CRYSTAL STRUCTURE OF FULL LENGTH NATIVE TYLP, A TETR REGULATOR FROM STREPTOMYCES FRADIAE
Descriptor:Gamma-butyrolactone receptor protein
Authors:Ray, S., Panjikar, S., Anand, R.
Deposit date:2017-03-15
Release date:2017-08-02
Last modified:2017-09-27
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Functional insights into the mode of DNA and ligand binding of the TetR family regulator TylP from Streptomyces fradiae
J. Biol. Chem., 292, 2017
6C4A
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CRYSTAL STRUCTURE OF 3-NITROPROPIONATE MODIFIED ISOCITRATE LYASE FROM MYCOBACTERIUM TUBERCULOSIS WITH PYRUVATE
Descriptor:Isocitrate lyase 1, PYRUVIC ACID, MAGNESIUM ION, ...
Authors:Kreitler, D.F., Ray, S., Murkin, A.S., Gulick, A.M.
Deposit date:2018-01-11
Release date:2018-06-06
Last modified:2018-06-27
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:The Nitro Group as a Masked Electrophile in Covalent Enzyme Inhibition.
ACS Chem. Biol., 13, 2018
6C4C
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CRYSTAL STRUCTURE OF 3-NITROPROPIONATE MODIFIED ISOCITRATE LYASE FROM MYCOBACTERIUM TUBERCULOSIS WITH GLYOXYLATE AND PYRUVATE
Descriptor:Isocitrate lyase 1, GLYOXYLIC ACID, MAGNESIUM ION, ...
Authors:Kreitler, D.F., Ray, S., Murkin, A.S., Gulick, A.M.
Deposit date:2018-01-11
Release date:2018-06-06
Last modified:2018-06-27
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:The Nitro Group as a Masked Electrophile in Covalent Enzyme Inhibition.
ACS Chem. Biol., 13, 2018
4FCP
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TARGETTING CONSERVED WATER MOLECULES: DESIGN OF 4-ARYL-5-CYANOPYRROLO [2,3-D] PYRIMIDINE HSP90 INHIBITORS USING FRAGMENT-BASED SCREENING AND STRUCTURE-BASED OPTIMIZATION
Descriptor:Heat shock protein HSP 90-alpha, N,N-dimethyl-7H-purin-6-amine
Authors:Davies, N.G.M., Browne, H., Davies, B., Foloppe, N., Geoffrey, S., Gibbons, B., Hart, T., Drysdale, M., Mansell, H., Massey, A., Matassova, N., Moore, J.D., Murray, J., Pratt, R., Ray, S., Roughley, S.D., Jensen, M.R., Schoepfer, J., Scriven, K., Simmonite, H., Stokes, S., Surgenor, A., Webb, P., Wright, L., Brough, P.
Deposit date:2012-05-25
Release date:2012-10-24
Last modified:2012-11-07
Method:X-RAY DIFFRACTION (2 Å)
Cite:Targeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization.
Bioorg.Med.Chem., 20, 2012
4FCQ
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TARGETING CONSERVED WATER MOLECULES: DESIGN OF 4-ARYL-5-CYANOPYRROLO[2,3-D]PYRIMIDINE HSP90 INHIBITORS USING FRAGMENT-BASED SCREENING AND STRUCTURE-BASED OPTIMIZATION
Descriptor:Heat shock protein HSP 90-alpha, 4-(2,4-dimethylphenyl)-2-(methylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Authors:Davies, N.G., Browne, H., Davis, B., Foloppe, N., Geoffrey, S., Gibbons, B., Hart, T., Drysdale, M.J., Mansell, H., Massey, A., Matassova, N., Moore, J.D., Murray, J., Pratt, R., Ray, S., Roughley, S.D., Jensen, M.R., Schoepfer, J., Scriven, K., Simmonite, H., Stokes, S., Surgenor, A., Webb, P., Wright, L., Brough, P.
Deposit date:2012-05-25
Release date:2012-10-24
Last modified:2012-11-07
Method:X-RAY DIFFRACTION (2.151 Å)
Cite:Targeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization.
Bioorg.Med.Chem., 20, 2012
4FCR
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TARGETING CONSERVED WATER MOLECULES: DESIGN OF 4-ARYL-5-CYANOPYRROLO[2,3-D]PYRIMIDINE HSP90 INHIBITORS USING FRAGMENT-BASED SCREENING AND STRUCTURE-BASED OPTIMIZATION
Descriptor:Heat shock protein HSP 90-alpha, 2-{[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl}-N,N-dimethylacetamide
Authors:Davies, N.G., Browne, H., Davis, B., Foloppe, N., Geoffrey, S., Gibbons, B., Hart, T., Drysdale, M.J., Mansell, H., Massey, A., Matassova, N., Moore, J.D., Murray, J., Pratt, R., Ray, S., Roughley, S.D., Jensen, M.R., Schoepfer, J., Scriven, K., Simmonite, H., Stokes, S., Surgenor, A., Webb, P., Wright, L., Brough, P.
Deposit date:2012-05-25
Release date:2012-10-24
Last modified:2012-11-07
Method:X-RAY DIFFRACTION (1.698 Å)
Cite:Targeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization.
Bioorg.Med.Chem., 20, 2012
1CX8
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CRYSTAL STRUCTURE OF THE ECTODOMAIN OF HUMAN TRANSFERRIN RECEPTOR
Descriptor:TRANSFERRIN RECEPTOR PROTEIN, N-ACETYL-D-GLUCOSAMINE, SAMARIUM (III) ION
Authors:Lawrence, C.M., Ray, S., Babyonyshev, M., Galluser, R., Borhani, D., Harrison, S.C.
Deposit date:1999-08-28
Release date:1999-09-09
Last modified:2018-01-31
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Crystal structure of the ectodomain of human transferrin receptor.
Science, 286, 1999
1HMV
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THE STRUCTURE OF UNLIGANDED REVERSE TRANSCRIPTASE FROM THE HUMAN IMMUNODEFICIENCY VIRUS TYPE 1
Descriptor:HIV-1 REVERSE TRANSCRIPTASE (SUBUNIT P66), HIV-1 REVERSE TRANSCRIPTASE (SUBUNIT P51), MAGNESIUM ION
Authors:Rodgers, D.W., Gamblin, S.J., Harris, B.A., Ray, S., Culp, J.S., Hellmig, B., Woolf, D.J., Debouck, C., Harrison, S.C.
Deposit date:1994-12-15
Release date:1995-03-31
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:The structure of unliganded reverse transcriptase from the human immunodeficiency virus type 1.
Proc.Natl.Acad.Sci.USA, 92, 1995
1JG8
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CRYSTAL STRUCTURE OF THREONINE ALDOLASE (LOW-SPECIFICITY)
Descriptor:L-allo-threonine aldolase, CALCIUM ION, SODIUM ION
Authors:Kielkopf, C.L., Bonanno, J., Ray, S., Burley, S.K., New York SGX Research Center for Structural Genomics (NYSGXRC)
Deposit date:2001-06-23
Release date:2001-07-04
Last modified:2017-10-04
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal Structure of Low-specificity Threonine Aldolase, a Key Enzyme in Glycine Biosynthesis
To be published
2VCI
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4,5 DIARYL ISOXAZOLE HSP90 CHAPERONE INHIBITORS: POTENTIAL THERAPEUTIC AGENTS FOR THE TREATMENT OF CANCER
Descriptor:HEAT SHOCK PROTEIN HSP 90-ALPHA, 5-[2,4-DIHYDROXY-5-(1-METHYLETHYL)PHENYL]-N-ETHYL-4-[4-(MORPHOLIN-4-YLMETHYL)PHENYL]ISOXAZOLE-3-CARBOXAMIDE
Authors:Brough, P.A., Aherne, W., Barril, X., Borgognoni, J., Boxal, K., Cansfield, J.E., Cheung, K.M., Collins, I., Davies, N.G.M., Drysdale, M.J., Dymock, B., Eccles, S.A., Finch, H., Fink, A., Hayes, A., Howes, R., Hubbard, R.E., James, K., Jordan, A.M., Lockie, A., Martins, V., Massey, A., Matthews, T.P., McDonald, E., Northfield, C.J., Pearl, L.H., Prodromou, C., Ray, S., Raynaud, F.I., Roughley, S.D., Sharp, S.Y., Surgenor, A., Walmsley, D.L., Webb, P., Wood, M., Workman, P., Wright, L.
Deposit date:2007-09-24
Release date:2007-12-11
Last modified:2018-02-28
Method:X-RAY DIFFRACTION (2 Å)
Cite:4,5-diarylisoxazole Hsp90 chaperone inhibitors: potential therapeutic agents for the treatment of cancer.
J. Med. Chem., 51, 2008
2VCJ
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4,5 DIARYL ISOXAZOLE HSP90 CHAPERONE INHIBITORS: POTENTIAL THERAPEUTIC AGENTS FOR THE TREATMENT OF CANCER
Descriptor:HEAT SHOCK PROTEIN HSP 90-ALPHA, 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide
Authors:Brough, P.A., Aherne, W., Barril, X., Borgognoni, J., Boxal, K., Cansfield, J.E., Cheung, K.M., Collins, I., Davies, N.G.M., Drysdale, M.J., Dymock, B., Eccles, S.A., Finch, H., Fink, A., Hayes, A., Howes, R., Hubbard, R.E., James, K., Jordan, A.M., Lockie, A., Martins, V., Massey, A., Matthews, T.P., McDonald, E., Northfield, C.J., Pearl, L.H., Prodromou, C., Ray, S., Raynaud, F.I., Roughley, S.D., Sharp, S.Y., Surgenor, A., Walmsley, D.L., Webb, P., Wood, M., Workman, P., Wright, L.
Deposit date:2007-09-24
Release date:2007-12-11
Last modified:2018-02-28
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:4,5-diarylisoxazole Hsp90 chaperone inhibitors: potential therapeutic agents for the treatment of cancer.
J. Med. Chem., 51, 2008
2XP3
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DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION
Descriptor:PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1, DODECAETHYLENE GLYCOL, 5-(2-METHOXYPHENYL)-2-FUROIC ACID
Authors:Potter, A., Oldfield, V., Nunns, C., Fromont, C., Ray, S., Northfield, C.J., Bryant, C.J., Scrace, S.F., Robinson, D., Matossova, N., Baker, L., Dokurno, P., Surgenor, A.E., Davis, B.E., Richardson, C.M., Murray, J.B., Moore, J.D.
Deposit date:2010-08-25
Release date:2011-01-12
Last modified:2019-02-06
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of Cell-Active Phenyl-Imidazole Pin1 Inhibitors by Structure-Guided Fragment Evolution.
Bioorg.Med.Chem.Lett., 20, 2010
2XP4
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DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION
Descriptor:PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1, DODECAETHYLENE GLYCOL, 2-phenyl-1H-imidazole-4-carboxylic acid
Authors:Potter, A., Oldfield, V., Nunns, C., Fromont, C., Ray, S., Northfield, C.J., Bryant, C.J., Scrace, S.F., Robinson, D., Matossova, N., Baker, L., Dokurno, P., Surgenor, A.E., Davis, B.E., Richardson, C.M., Murray, J.B., Moore, J.D.
Deposit date:2010-08-25
Release date:2011-01-12
Last modified:2019-02-06
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of Cell-Active Phenyl-Imidazole Pin1 Inhibitors by Structure-Guided Fragment Evolution.
Bioorg.Med.Chem.Lett., 20, 2010
2XP5
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DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION
Descriptor:PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1, DODECAETHYLENE GLYCOL, 5-METHYL-2-PHENYL-1H-IMIDAZOLE-4-CARBOXYLIC ACID
Authors:Potter, A., Oldfield, V., Nunns, C., Fromont, C., Ray, S., Northfield, C.J., Bryant, C.J., Scrace, S.F., Robinson, D., Matossova, N., Baker, L., Dokurno, P., Surgenor, A.E., Davis, B.E., Richardson, C.M., Murray, J.B., Moore, J.D.
Deposit date:2010-08-25
Release date:2011-01-12
Last modified:2019-02-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of Cell-Active Phenyl-Imidazole Pin1 Inhibitors by Structure-Guided Fragment Evolution.
Bioorg.Med.Chem.Lett., 20, 2010
2XP6
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DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION
Descriptor:PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1, DODECAETHYLENE GLYCOL, 2-(3-CHLORO-PHENYL)-5-METHYL-1H-IMIDAZOLE-4-CARBOXYLIC ACID
Authors:Potter, A., Oldfield, V., Nunns, C., Fromont, C., Ray, S., Northfield, C.J., Bryant, C.J., Scrace, S.F., Robinson, D., Matossova, N., Baker, L., Dokurno, P., Surgenor, A.E., Davis, B.E., Richardson, C.M., Murray, J.B., Moore, J.D.
Deposit date:2010-08-25
Release date:2011-01-12
Last modified:2019-02-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of Cell-Active Phenyl-Imidazole Pin1 Inhibitors by Structure-Guided Fragment Evolution.
Bioorg.Med.Chem.Lett., 20, 2010
2XP7
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DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION
Descriptor:PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1, 2-PHENYL-1H-IMIDAZOLE-4,5-DICARBOXYLIC ACID, DODECAETHYLENE GLYCOL
Authors:Potter, A., Oldfield, V., Nunns, C., Fromont, C., Ray, S., Northfield, C.J., Bryant, C.J., Scrace, S.F., Robinson, D., Matossova, N., Baker, L., Dokurno, P., Surgenor, A.E., Davis, B.E., Richardson, C.M., Murray, J.B., Moore, J.D.
Deposit date:2010-08-25
Release date:2011-01-12
Last modified:2019-02-06
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of Cell-Active Phenyl-Imidazole Pin1 Inhibitors by Structure-Guided Fragment Evolution.
Bioorg.Med.Chem.Lett., 20, 2010
2XP8
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DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION
Descriptor:PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1, DODECAETHYLENE GLYCOL, 4-(MORPHOLIN-4-YLCARBONYL)-2-PHENYL-1H-IMIDAZOLE-5-CARBOXYLIC ACID
Authors:Potter, A., Oldfield, V., Nunns, C., Fromont, C., Ray, S., Northfield, C.J., Bryant, C.J., Scrace, S.F., Robinson, D., Matossova, N., Baker, L., Dokurno, P., Surgenor, A.E., Davis, B.E., Richardson, C.M., Murray, J.B., Moore, J.D.
Deposit date:2010-08-25
Release date:2011-01-12
Last modified:2019-02-06
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Discovery of Cell-Active Phenyl-Imidazole Pin1 Inhibitors by Structure-Guided Fragment Evolution.
Bioorg.Med.Chem.Lett., 20, 2010
2XP9
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DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION
Descriptor:PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1, DODECAETHYLENE GLYCOL, 4-[BENZYL(CARBOXYMETHYL)CARBAMOYL]-2-PHENYL-1H-IMIDAZOLE-5-CARBOXYLIC ACID
Authors:Potter, A., Oldfield, V., Nunns, C., Fromont, C., Ray, S., Northfield, C.J., Bryant, C.J., Scrace, S.F., Robinson, D., Matossova, N., Baker, L., Dokurno, P., Surgenor, A.E., Davis, B.E., Richardson, C.M., Murray, J.B., Moore, J.D.
Deposit date:2010-08-25
Release date:2011-01-12
Last modified:2019-02-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of Cell-Active Phenyl-Imidazole Pin1 Inhibitors by Structure-Guided Fragment Evolution.
Bioorg.Med.Chem.Lett., 20, 2010
2XPA
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DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION
Descriptor:PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1, DODECAETHYLENE GLYCOL, 4-[(2-amino-2-oxoethyl)(methyl)carbamoyl]-2-phenyl-1H-imidazole-5-carboxylic acid
Authors:Potter, A., Oldfield, V., Nunns, C., Fromont, C., Ray, S., Northfield, C.J., Bryant, C.J., Scrace, S.F., Robinson, D., Matossova, N., Baker, L., Dokurno, P., Surgenor, A.E., Davis, B.E., Richardson, C.M., Murray, J.B., Moore, J.D.
Deposit date:2010-08-25
Release date:2011-01-12
Last modified:2019-02-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of Cell-Active Phenyl-Imidazole Pin1 Inhibitors by Structure-Guided Fragment Evolution.
Bioorg.Med.Chem.Lett., 20, 2010
2XPB
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DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION
Descriptor:PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1, DODECAETHYLENE GLYCOL, 5-[BENZYL(METHYL)CARBAMOYL]-2-(3-CHLOROPHENYL)-1H-IMIDAZOLE-4-CARBOXYLIC ACID
Authors:Potter, A., Oldfield, V., Nunns, C., Fromont, C., Ray, S., Northfield, C.J., Bryant, C.J., Scrace, S.F., Robinson, D., Matossova, N., Baker, L., Dokurno, P., Surgenor, A.E., Davis, B.E., Richardson, C.M., Murray, J.B., Moore, J.D.
Deposit date:2010-08-25
Release date:2011-01-12
Last modified:2019-02-06
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of Cell-Active Phenyl-Imidazole Pin1 Inhibitors by Structure-Guided Fragment Evolution.
Bioorg.Med.Chem.Lett., 20, 2010
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