Author results

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
5LOF
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CRYSTAL STRUCTURE OF THE MBP-MCL1 COMPLEX WITH HIGHLY SELECTIVE AND POTENT INHIBITOR OF MCL1
Descriptor:Maltose-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluoranylfuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-[2,2,2-tris(fluoranyl)ethyl]pyrazol-3-yl]methoxy]phenyl]propanoic acid, MALTOSE
Authors:Dokurno, P., Kotschy, A., Szlavik, Z., Murray, J., Davidson, J., Csekei, M., Paczal, A., Szabo, Z., Sipos, S., Radics, G., Proszenyak, A., Balint, B., Ondi, L., Blasko, G., Robertson, A., Surgenor, A., Chen, I., Matassova, N., Smith, J., Pedder, C., Graham, C., Geneste, O.
Deposit date:2016-08-09
Release date:2016-10-26
Last modified:2016-11-09
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:The MCL1 inhibitor S63845 is tolerable and effective in diverse cancer models.
Nature, 538, 2016
6GL8
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CRYSTAL STRUCTURE OF BCL-2 IN COMPLEX WITH THE NOVEL ORALLY ACTIVE INHIBITOR S55746
Descriptor:Apoptosis regulator Bcl-2,Apoptosis regulator Bcl-2,Apoptosis regulator Bcl-2,Bcl-2-like protein 1,Apoptosis regulator Bcl-2,Apoptosis regulator Bcl-2,Apoptosis regulator Bcl-2, ~{N}-(4-hydroxyphenyl)-3-[6-[[(3~{S})-3-(morpholin-4-ylmethyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]-1,3-benzodioxol-5-yl]-~{N}-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide
Authors:Casara, P., Davidson, J., Claperon, A., Le Toumelin-Braizat, G., Vogler, M., Bruno, A., Chanrion, M., Lysiak-Auvity, G., Le Diguarher, T., Starck, J.B., Chen, I., Whitehead, N., Graham, C., Matassova, N., Dokurno, P., Pedder, C., Wang, Y., Qiu, S., Girard, A.M., Schneider, E., Grave, F., Studeny, A., Guasconi, G., Rocchetti, F., Maiga, S., Henlin, J.M., Colland, F., Kraus-Berthier, L., Le Gouill, S., Dyer, M.J.S., Hubbard, R., Wood, M., Amiot, M., Cohen, G.M., Hickman, J.A., Morris, E., Murray, J., Geneste, O.
Deposit date:2018-05-23
Release date:2018-11-07
Last modified:2018-11-14
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:S55746 is a novel orally active BCL-2 selective and potent inhibitor that impairs hematological tumor growth.
Oncotarget, 9, 2018
1OLN
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MODEL FOR THIOSTREPTON ANTIBIOTIC BINDING TO L11 SUBSTRATE FROM 50S RIBOSOMAL RNA
Descriptor:50S RIBOSOMAL PROTEIN L11, THIOSTREPTON, RNA
Authors:Lentzen, G., Klinck, R., Matassova, N., Aboul-Ela, F., Murchie, A.I.H.
Deposit date:2003-08-08
Release date:2003-09-11
Last modified:2017-11-15
Method:SOLUTION NMR, THEORETICAL MODEL
Cite:Structural Basis for Contrasting Activities of Ribosome Binding Thiazole Antibiotics
Chem.Biol., 10, 2003
4V25
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VER-246608, A NOVEL PAN-ISOFORM ATP COMPETITIVE INHIBITOR OF PYRUVATE DEHYDROGENASE KINASE, DISRUPTS WARBURG METABOLISM AND INDUCES CONTEXT- DEPENDENT CYTOSTASIS IN CANCER CELLS
Descriptor:[PYRUVATE DEHYDROGENASE (ACETYL-TRANSFERRING)] KINASE ISOZYME 2, MITOCHONDRIAL, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, ...
Authors:Moore, J.D., Staniszewska, A., Shaw, T., D'Alessandro, J., Davis, B., Surgenor, A., Baker, L., Matassova, N., Murray, J., Macias, A., Brough, P., Wood, M., Mahon, P.C.
Deposit date:2014-10-06
Release date:2014-12-03
Last modified:2017-07-05
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Ver-246608, a Novel Pan-Isoform ATP Competitive Inhibitor of Pyruvate Dehydrogenase Kinase, Disrupts Warburg Metabolism and Induces Context-Dependent Cytostasis in Cancer Cells.
Oncotarget, 5, 2014
4V26
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VER-246608, A NOVEL PAN-ISOFORM ATP COMPETITIVE INHIBITOR OF PYRUVATE DEHYDROGENASE KINASE, DISRUPTS WARBURG METABOLISM AND INDUCES CONTEXT- DEPENDENT CYTOSTASIS IN CANCER CELLS
Descriptor:[PYRUVATE DEHYDROGENASE (ACETYL-TRANSFERRING)] KINASE ISOZYME 2, MITOCHONDRIAL, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, ...
Authors:Moore, J.D., Staniszewska, A., Shaw, T., D'Alessandro, J., Davis, B., Surgenor, A., Baker, L., Matassova, N., Murray, J., Macias, A., Brough, P., Wood, M., Mahon, P.C.
Deposit date:2014-10-06
Release date:2014-12-03
Last modified:2017-07-05
Method:X-RAY DIFFRACTION (2.49 Å)
Cite:Ver-246608, a Novel Pan-Isoform ATP Competitive Inhibitor of Pyruvate Dehydrogenase Kinase, Disrupts Warburg Metabolism and Induces Context-Dependent Cytostasis in Cancer Cells.
Oncotarget, 5, 2014
5FNC
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DYNAMIC UNDOCKING AND THE QUASI-BOUND STATE AS TOOLS FOR DRUG DESIGN
Descriptor:HEAT SHOCK PROTEIN, HSP90-ALPHA, 6-CHLORO-4-N-[(4-METHYLPHENYL)METHYL]PYRIMIDINE- 2,4-DIAMINE, ...
Authors:Ruiz-Carmona, S., Schmidtke, P., Luque, F.J., Baker, L.M., Matassova, N., Davis, B., Roughley, S., Murray, J., Hubbard, R., Barril, X.
Deposit date:2015-11-13
Release date:2016-11-23
Last modified:2017-03-08
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Dynamic undocking and the quasi-bound state as tools for drug discovery.
Nat Chem, 9, 2017
5FND
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DYNAMIC UNDOCKING AND THE QUASI-BOUND STATE AS TOOLS FOR DRUG DESIGN
Descriptor:HEAT SHOCK PROTEIN, HSP90-ALPHA, N-(2-AZANYL-6-METHYL-1,3-BENZOTHIAZOL-5-YL)ETHANAMIDE, ...
Authors:Ruiz-Carmona, S., Schmidtke, P., Luque, F.J., Baker, L.M., Matassova, N., Davis, B., Roughley, S., Murray, J., Hubbard, R., Barril, X.
Deposit date:2015-11-13
Release date:2016-11-23
Last modified:2017-03-08
Method:X-RAY DIFFRACTION (2 Å)
Cite:Dynamic undocking and the quasi-bound state as tools for drug discovery.
Nat Chem, 9, 2017
5FNF
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DYNAMIC UNDOCKING AND THE QUASI-BOUND STATE AS TOOLS FOR DRUG DESIGN
Descriptor:HEAT SHOCK PROTEIN, HSP90-ALPHA, SULFATE ION, ...
Authors:Ruiz-Carmona, S., Schmidtke, P., Luque, F.J., Baker, L.M., Matassova, N., Davis, B., Roughley, S., Murray, J., Hubbard, R., Barril, X.
Deposit date:2015-11-13
Release date:2016-11-23
Last modified:2017-03-08
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Dynamic undocking and the quasi-bound state as tools for drug discovery.
Nat Chem, 9, 2017
3LDL
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CRYSTAL STRUCTURE OF HUMAN GRP78 (70KDA HEAT SHOCK PROTEIN 5 / BIP) ATPASE DOMAIN IN COMPLEX WITH ATP
Descriptor:78 kDa glucose-regulated protein, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION
Authors:Dokurno, P., Surgenor, A.E., Shaw, T., Macias, A.T., Massey, A.J., Williamson, D.S.
Deposit date:2010-01-13
Release date:2011-01-26
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Adenosine-Derived Inhibitors of 78 kDa Glucose Regulated Protein (Grp78) ATPase: Insights into Isoform Selectivity.
J.Med.Chem., 54, 2011
3LDN
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CRYSTAL STRUCTURE OF HUMAN GRP78 (70KDA HEAT SHOCK PROTEIN 5 / BIP) ATPASE DOMAIN IN APO FORM
Descriptor:78 kDa glucose-regulated protein
Authors:Dokurno, P., Surgenor, A.E., Shaw, T., Macias, A.T., Massey, A.J., Williamson, D.S.
Deposit date:2010-01-13
Release date:2011-01-26
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Adenosine-Derived Inhibitors of 78 kDa Glucose Regulated Protein (Grp78) ATPase: Insights into Isoform Selectivity.
J.Med.Chem., 54, 2011
3LDO
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CRYSTAL STRUCTURE OF HUMAN GRP78 (70KDA HEAT SHOCK PROTEIN 5 / BIP) ATPASE DOMAIN IN COMPLEX WITH AMPPNP
Descriptor:78 kDa glucose-regulated protein, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
Authors:Dokurno, P., Surgenor, A.E., Shaw, T., Macias, A.T., Massey, A.J., Williamson, D.S.
Deposit date:2010-01-13
Release date:2011-01-26
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Adenosine-Derived Inhibitors of 78 kDa Glucose Regulated Protein (Grp78) ATPase: Insights into Isoform Selectivity.
J.Med.Chem., 54, 2011
3LDP
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CRYSTAL STRUCTURE OF HUMAN GRP78 (70KDA HEAT SHOCK PROTEIN 5 / BIP) ATPASE DOMAIN IN COMPLEX WITH SMALL MOLECULE INHIBITOR
Descriptor:78 kDa glucose-regulated protein, 8-[(quinolin-2-ylmethyl)amino]adenosine
Authors:Dokurno, P., Surgenor, A.E., Shaw, T., Macias, A.T., Massey, A.J., Williamson, D.S.
Deposit date:2010-01-13
Release date:2011-01-26
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Adenosine-Derived Inhibitors of 78 kDa Glucose Regulated Protein (Grp78) ATPase: Insights into Isoform Selectivity.
J.Med.Chem., 54, 2011
3LDQ
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CRYSTAL STRUCTURE OF HSC70/BAG1 IN COMPLEX WITH SMALL MOLECULE INHIBITOR
Descriptor:Heat shock cognate 71 kDa protein, BAG family molecular chaperone regulator 1, 8-[(quinolin-2-ylmethyl)amino]adenosine
Authors:Dokurno, P., Surgenor, A.E., Shaw, T., Macias, A.T., Massey, A.J., Williamson, D.S.
Deposit date:2010-01-13
Release date:2011-01-26
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Adenosine-Derived Inhibitors of 78 kDa Glucose Regulated Protein (Grp78) ATPase: Insights into Isoform Selectivity.
J.Med.Chem., 54, 2011
3M3Z
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CRYSTAL STRUCTURE OF HSC70/BAG1 IN COMPLEX WITH SMALL MOLECULE INHIBITOR
Descriptor:Heat shock cognate 71 kDa protein, BAG family molecular chaperone regulator 1, 5'-O-(2-amino-2-oxoethyl)-8-(methylamino)adenosine
Authors:Dokurno, P., Surgenor, A.E., Shaw, T., Macias, A.T., Massey, A.J., Williamson, D.S.
Deposit date:2010-03-10
Release date:2011-01-26
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Adenosine-Derived Inhibitors of 78 kDa Glucose Regulated Protein (Grp78) ATPase: Insights into Isoform Selectivity.
J.Med.Chem., 54, 2011
5M4E
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APPLICATION OF OFF-RATE SCREENING IN THE IDENTIFICATION OF NOVEL PAN-ISOFORM INHIBITORS OF PYRUVATE DEHYDROGENASE KINASE
Descriptor:Heat shock protein HSP 90-alpha, ~{N}-[2-(ethylamino)-2-oxidanylidene-ethyl]-~{N}-(4-methoxyphenyl)-2,4-bis(oxidanyl)benzamide, SULFATE ION
Authors:Baker, L.M.
Deposit date:2016-10-18
Release date:2017-02-22
Last modified:2017-04-05
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase.
J. Med. Chem., 60, 2017
5M4H
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APPLICATION OF OFF-RATE SCREENING IN THE IDENTIFICATION OF NOVEL PAN-ISOFORM INHIBITORS OF PYRUVATE DEHYDROGENASE KINASE
Descriptor:Heat shock protein HSP 90-alpha, [2,4-bis(oxidanyl)phenyl]-[(7~{S})-7-(trifluoromethyl)-6,7-dihydro-5~{H}-pyrazolo[1,5-a]pyrimidin-4-yl]methanone, SULFATE ION
Authors:Baker, L.M., Brough, P., Surgenor, A.
Deposit date:2016-10-18
Release date:2017-02-22
Last modified:2018-03-07
Method:X-RAY DIFFRACTION (2 Å)
Cite:Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase.
J. Med. Chem., 60, 2017
5M4K
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APPLICATION OF OFF-RATE SCREENING IN THE IDENTIFICATION OF NOVEL PAN-ISOFORM INHIBITORS OF PYRUVATE DEHYDROGENASE KINASE
Descriptor:[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, ...
Authors:Baker, L.M., Brough, P., Surgenor, A.
Deposit date:2016-10-18
Release date:2017-02-22
Last modified:2017-04-05
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase.
J. Med. Chem., 60, 2017
5M4M
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APPLICATION OF OFF-RATE SCREENING IN THE IDENTIFICATION OF NOVEL PAN-ISOFORM INHIBITORS OF PYRUVATE DEHYDROGENASE KINASE
Descriptor:[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial, ~{N}-[4-[methyl(quinoxalin-6-ylmethyl)carbamoyl]phenyl]-2,4-bis(oxidanyl)-~{N}-(phenylmethyl)benzamide, ...
Authors:Baker, L.M., Brough, P., Surgenor, A.
Deposit date:2016-10-18
Release date:2017-02-22
Last modified:2017-04-05
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase.
J. Med. Chem., 60, 2017
5M4N
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APPLICATION OF OFF-RATE SCREENING IN THE IDENTIFICATION OF NOVEL PAN-ISOFORM INHIBITORS OF PYRUVATE DEHYDROGENASE KINASE
Descriptor:[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial, [2,4-bis(oxidanyl)phenyl]-[(2~{S})-2-methyl-6-(3-methylquinolin-2-yl)-3,4-dihydro-2~{H}-quinolin-1-yl]methanone, ...
Authors:Baker, L.M., Brough, P., Surgenor, A.
Deposit date:2016-10-18
Release date:2017-02-22
Last modified:2017-04-05
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase.
J. Med. Chem., 60, 2017
5M4P
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APPLICATION OF OFF-RATE SCREENING IN THE IDENTIFICATION OF NOVEL PAN-ISOFORM INHIBITORS OF PYRUVATE DEHYDROGENASE KINASE
Descriptor:[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial, ~{N}-[4-(2-chloranyl-5-methyl-pyrimidin-4-yl)phenyl]-2,4-bis(oxidanyl)-~{N}-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide, ...
Authors:Baker, L.M., Brough, P., Surgenor, A.
Deposit date:2016-10-18
Release date:2017-02-22
Last modified:2018-10-24
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase.
J. Med. Chem., 60, 2017
3KAB
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STRUCTURE-GUIDED DESIGN OF ALPHA-AMINO ACID-DERIVED PIN1 INHIBITORS
Descriptor:Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1, DODECAETHYLENE GLYCOL, SULFATE ION, ...
Authors:Baker, L.M., Dokurno, P., Robinson, D.A., Surgenor, A.E., Murray, J.B., Potter, A.J., Moore, J.D.
Deposit date:2009-10-19
Release date:2009-12-22
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:Structure-guided design of alpha-amino acid-derived Pin1 inhibitors
Bioorg.Med.Chem.Lett., 20, 2010
3KAC
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STRUCTURE-GUIDED DESIGN OF ALPHA-AMINO ACID-DERIVED PIN1 INHIBITORS
Descriptor:Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1, 3-(1H-benzimidazol-2-yl)propanoic acid
Authors:Baker, L.M., Dokurno, P., Robinson, D.A., Surgenor, A.E., Murray, J.B., Potter, A.J., Moore, J.D.
Deposit date:2009-10-19
Release date:2009-12-22
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-guided design of alpha-amino acid-derived Pin1 inhibitors
Bioorg.Med.Chem.Lett., 20, 2010
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