Author results

2FXD
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X-RAY CRYSTAL STRUCTURE OF HIV-1 PROTEASE IRM MUTANT COMPLEXED WITH ATAZANAVIR (BMS-232632)
Descriptor:pol protein, SULFATE ION, ACETATE ION, ...
Authors:Klei, H.E., Sheriff, S.
Deposit date:2006-02-04
Release date:2007-02-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:X-ray crystal structures of human immunodeficiency virus type 1 protease mutants complexed with atazanavir.
J.Virol., 81, 2007
3HN3
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HUMAN BETA-GLUCURONIDASE AT 1.7 A RESOLUTION
Descriptor:Beta-glucuronidase, 2-(ACETYLAMINO)-2-DEOXY-A-D-GLUCOPYRANOSE, N-ACETYL-D-GLUCOSAMINE, ...
Authors:Klei, H.E., Ghosh, K., Anumula, R.
Deposit date:2009-05-29
Release date:2009-12-01
Last modified:2017-10-04
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Human beta-glucuronidasel at 1.7 A resolution
To be Published
1BRY
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BRYODIN TYPE I RIP
Descriptor:BRYODIN I
Authors:Klei, H.E., Chang, C.Y.
Deposit date:1997-02-14
Release date:1998-03-04
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Molecular, biological, and preliminary structural analysis of recombinant bryodin 1, a ribosome-inactivating protein from the plant Bryonia dioica.
Biochemistry, 36, 1997
2FXE
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X-RAY CRYSTAL STRUCTURE OF HIV-1 PROTEASE CRM MUTANT COMPLEXED WITH ATAZANAVIR (BMS-232632)
Descriptor:pol protein, SULFATE ION, ACETATE ION, ...
Authors:Sheriff, S., Klei, H.E.
Deposit date:2006-02-05
Release date:2007-02-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:X-ray crystal structures of human immunodeficiency virus type 1 protease mutants complexed with atazanavir.
J.Virol., 81, 2007
2GQG
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X-RAY CRYSTAL STRUCTURE OF DASATINIB (BMS-354825) BOUND TO ACTIVATED ABL KINASE DOMAIN
Descriptor:Proto-oncogene tyrosine-protein kinase ABL1, N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE, GLYCEROL
Authors:Klei, H.E.
Deposit date:2006-04-20
Release date:2006-11-21
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:The Structure of Dasatinib (BMS-354825) Bound to Activated ABL Kinase Domain Elucidates Its Inhibitory Activity against Imatinib-Resistant ABL Mutants
CANCER RES., 66, 2006
3BJM
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CRYSTAL STRUCTURE OF HUMAN DPP-IV IN COMPLEX WITH (1S,3S, 5S)-2-[(2S)-2-AMINO-2-(3-HYDROXYTRICYCLO[3.3.1.13,7]DEC-1- YL)ACETYL]-2-AZABICYCLO[3.1.0]HEXANE-3-CARBONITRILE (CAS), (1S,3S,5S)-2-((2S)-2-AMINO-2-(3-HYDROXYADAMANTAN-1- YL)ACETYL)-2-AZABICYCLO[3.1.0]HEXANE-3-CARBONITRILE (IUPAC), OR BMS-477118
Descriptor:Dipeptidyl peptidase 4, N-ACETYL-D-GLUCOSAMINE, (2~{S})-2-azanyl-1-[(1~{S},3~{S},5~{S})-3-(iminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(5~{R},7~{S})-3-oxidanyl-1-adamantyl]ethanone
Authors:Klei, H.E.
Deposit date:2007-12-04
Release date:2008-04-22
Last modified:2018-02-14
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Involvement of DPP-IV catalytic residues in enzyme-saxagliptin complex formation.
Protein Sci., 17, 2008
3ENS
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CRYSTAL STRUCTURE OF HUMAN FXA IN COMPLEX WITH METHYL (2Z)-3-[(3-CHLORO-1H-INDOL-7-YL)AMINO]-2-CYANO-3-{[(3S)-2-OXO-1-(2-OXO-2-PYRROLIDIN-1-YLETHYL)AZEPAN-3-YL]AMINO}ACRYLATE
Descriptor:Factor X light chain, Activated factor Xa heavy chain, GLYCEROL, ...
Authors:Klei, H.E.
Deposit date:2008-09-25
Release date:2008-12-30
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Design, Structure-Activity Relationships, X-ray Crystal Structure, and Energetic Contributions of a Critical P1 Pharmacophore: 3-Chloroindole-7-yl-Based Factor Xa Inhibitors.
J.Med.Chem., 51, 2008
3HPT
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CRYSTAL STRUCTURE OF HUMAN FXA IN COMPLEX WITH (S)-2-CYANO-1-(2-METHYLBENZOFURAN-5-YL)-3-(2-OXO-1-(2-OXO-2-(PYRROLIDIN-1-YL)ETHYL)AZEPAN-3-YL)GUANIDINE
Descriptor:Coagulation factor X, GLYCEROL, 1-cyano-2-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine, ...
Authors:Klei, H.E., Ghosh, K., Rushith, A., Kish, K.
Deposit date:2009-06-04
Release date:2009-11-17
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:Cyanoguanidine-based lactam derivatives as a novel class of orally bioavailable factor Xa inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
3K9X
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X-RAY CRYSTAL STRUCTURE OF HUMAN FXA IN COMPLEX WITH (S)-N-((2-METHYLBENZOFURAN-5-YLAMINO)(2-OXO-1-(2-OXO-2- (PYRROLIDIN-1-YL)ETHYL)AZEPAN-3- YLAMINO)METHYLENE)NICOTINAMIDE
Descriptor:PROTEIN (Coagulation factor X), GLYCEROL, N-{N'-(2-methyl-1-benzofuran-5-yl)-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl}pyridine-3-carboxamide, ...
Authors:Klei, H.E., Kish, K., Ghosh, K., Rushith, A.
Deposit date:2009-10-16
Release date:2009-12-15
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Aroylguanidine-based factor Xa inhibitors: the discovery of BMS-344577
Bioorg.Med.Chem.Lett., 19, 2009
3NOX
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CRYSTAL STRUCTURE OF HUMAN DPP-IV IN COMPLEX WITH SA-(+)-(6-(AMINOMETHYL)-5-(2,4-DICHLOROPHENYL)-7-METHYLIMIDAZO[1,2-A]PYRIMIDIN-2-YL)(MORPHOLINO)METHANONE
Descriptor:Dipeptidyl-peptidase 4 (CD26, adenosine deaminase complexing protein 2), N-ACETYL-D-GLUCOSAMINE, ...
Authors:Klei, H.E.
Deposit date:2010-06-25
Release date:2010-08-11
Last modified:2011-07-27
Method:X-RAY DIFFRACTION (2.338 Å)
Cite:Discovery of 6-(Aminomethyl)-5-(2,4-dichlorophenyl)-7-methylimidazo[1,2-a]pyrimidine-2-carboxamides as Potent, Selective Dipeptidyl Peptidase-4 (DPP4) Inhibitors.
J.Med.Chem., 53, 2010
3Q0T
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CRYSTAL STRUCTURE OF HUMAN DPP-IV IN COMPLEX WITHSA-(+)- METHYL2-(3-(AMINOMETHYL)-4-(2,4-DICHLOROPHENYL)-2-METHYL- 7-OXO-5H-PYRROLO[3,4-B]PYRIDIN-6(7H)-YL)ACETATE
Descriptor:Dipeptidyl peptidase 4, N-ACETYL-D-GLUCOSAMINE, methyl [3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl]acetate
Authors:Klei, H.E.
Deposit date:2010-12-16
Release date:2012-02-29
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.401 Å)
Cite:Discovery of 7-oxo-pyrrolopyridines as potent and selective inhibitors of dpp4
To be Published
3SW2
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X-RAY CRYSTAL STRUCTURE OF HUMAN FXA IN COMPLEX WITH 6-CHLORO-N-((3S)-2-OXO-1-(2-OXO-2-((5S)-8-OXO-5,6-DIHYDRO-1H-1,5-METHANOPYRIDO[1,2-A][1,5]DIAZOCIN-3(2H,4H,8H)-YL)ETHYL)PIPERIDIN-3-YL)NAPHTHALENE-2-SULFONAMIDE
Descriptor:Coagulation factor X, 6-chloro-N-((3S)-2-oxo-1-(2-oxo-2-((5S)-8-oxo-5,6-dihydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(2H,4H,8H)-yl)ethyl)piperidin-3-yl)naphthalene-2-sulfonamide, SODIUM ION, ...
Authors:Klei, H.E.
Deposit date:2011-07-13
Release date:2011-11-16
Last modified:2011-12-07
Method:X-RAY DIFFRACTION (2.42 Å)
Cite:Arylsulfonamidopiperidone derivatives as a novel class of factor Xa inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
3SWW
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CRYSTAL STRUCTURE OF HUMAN DPP-IV IN COMPLEX WITH SA-(+)-3-(AMINOMETHYL)-4-(2,4-DICHLOROPHENYL)-6-(2-METHOXYPHENYL)- 2-METHYL-5H-PYRROLO[3,4-B]PYRIDIN-7(6H)-ONE
Descriptor:Dipeptidyl peptidase 4, N-ACETYL-D-GLUCOSAMINE, 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyethyl)-2-methyl-5,6-dihydro-7H-pyrrolo[3,4-b]pyridin-7-one
Authors:Klei, H.E.
Deposit date:2011-07-14
Release date:2011-10-26
Last modified:2012-05-23
Method:X-RAY DIFFRACTION (2 Å)
Cite:7-Oxopyrrolopyridine-derived DPP4 inhibitors-mitigation of CYP and hERG liabilities via introduction of polar functionalities in the active site.
Bioorg.Med.Chem.Lett., 21, 2011
3SX4
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CRYSTAL STRUCTURE OF HUMAN DPP-IV IN COMPLEX WITH SA-(+)-3-(AMINOMETHYL)-4-(2,4-DICHLOROPHENYL)-6-(2-METHOXYPHENYL)- 2-METHYL-5H-PYRROLO[3,4-B]PYRIDIN-7(6H)-ONE
Descriptor:Dipeptidyl peptidase 4, N-ACETYL-D-GLUCOSAMINE, 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyphenyl)-2-methyl-5,6-dihydro-7H-pyrrolo[3,4-b]pyridin-7-one
Authors:Klei, H.E.
Deposit date:2011-07-14
Release date:2011-10-26
Last modified:2012-05-23
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:7-Oxopyrrolopyridine-derived DPP4 inhibitors-mitigation of CYP and hERG liabilities via introduction of polar functionalities in the active site.
Bioorg.Med.Chem.Lett., 21, 2011
4JH0
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CRYSTAL STRUCTURE OF DIPEPTIDYL-PEPTIDASE 4 (CD26, ADENOSINE DEAMINASE COMPLEXING PROTEIN 2) (DPP-IV-WT) COMPLEX WITH BMS-767778 AKA 2-(3-(AMINOMETHYL)-4-(2,4- DICHLOROPHENYL)-2-METHYL-5-OXO-5,7-DIHYDRO-6H-PYRROLO[3,4- B]PYRIDIN-6-YL)-N,N-DIMETHYLACETAMIDE
Descriptor:Dipeptidyl peptidase 4, 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide
Authors:Klei, H.E.
Deposit date:2013-03-04
Release date:2013-09-04
Last modified:2013-10-09
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Optimization of Activity, Selectivity, and Liability Profiles in 5-Oxopyrrolopyridine DPP4 Inhibitors Leading to Clinical Candidate (Sa)-2-(3-(Aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)-N,N-dimethylacetamide (BMS-767778).
J.Med.Chem., 56, 2013
4KNV
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THE CRYSTAL STRUCTURE OF APO HUMAN HDHD4 FROM SE-MAD
Descriptor:N-acylneuraminate-9-phosphatase, PHOSPHATE ION, MAGNESIUM ION
Authors:Klei, H.E.
Deposit date:2013-05-10
Release date:2013-06-26
Last modified:2013-07-10
Method:X-RAY DIFFRACTION (1.993 Å)
Cite:Design, synthesis, functional and structural characterization of an inhibitor of N-acetylneuraminate-9-phosphate phosphatase: Observation of extensive dynamics in an enzyme/inhibitor complex.
Bioorg.Med.Chem.Lett., 23, 2013
4KNW
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THE CRYSTAL STRUCTURE OF HUMAN HDHD4 IN COMPLEX WITH MAGNESIUM AND THE PHOSPHATE MIMETIC VANADATE
Descriptor:N-acylneuraminate-9-phosphatase, VANADATE ION, MAGNESIUM ION
Authors:Klei, H.E.
Deposit date:2013-05-10
Release date:2013-06-26
Last modified:2013-07-10
Method:X-RAY DIFFRACTION (2.699 Å)
Cite:Design, synthesis, functional and structural characterization of an inhibitor of N-acetylneuraminate-9-phosphate phosphatase: Observation of extensive dynamics in an enzyme/inhibitor complex.
Bioorg.Med.Chem.Lett., 23, 2013
4LKO
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CRYSTAL STRUCTURE OF HUMAN DPP-IV IN COMPLEX WITH BMS-744891
Descriptor:Dipeptidyl peptidase 4, 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyethyl)-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one
Authors:Klei, H.E.
Deposit date:2013-07-08
Release date:2013-09-04
Last modified:2013-10-09
Method:X-RAY DIFFRACTION (2.43 Å)
Cite:Optimization of Activity, Selectivity, and Liability Profiles in 5-Oxopyrrolopyridine DPP4 Inhibitors Leading to Clinical Candidate (Sa)-2-(3-(Aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)-N,N-dimethylacetamide (BMS-767778).
J.Med.Chem., 56, 2013
6BQJ
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CRYSTAL STRUCTURE OF HEPATIS C VIRUS PROTEASE (NS3) COMPLEXED WITH TRIPEPTIDIC ACYL SULFONAMIDE INHIBITOR (COMPOUND 16)
Descriptor:NS3 protease, N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(2S)-1-[(cyclopropylsulfonyl)amino]-4,4-difluoro-1-oxobutan-2-yl}-4-[(7-methoxy-2-phenylquinolin-4-yl)oxy]-L-prolinamide, ZINC ION, ...
Authors:Klei, H.E., Sack, J.S.
Deposit date:2017-11-28
Release date:2018-03-21
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:Potent Inhibitors of Hepatitis C Virus NS3 Protease: Employment of a Difluoromethyl Group as a Hydrogen-Bond Donor.
ACS Med Chem Lett, 9, 2018
6BQK
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CRYSTAL STRUCTURE OF HEPATIS C VIRUS PROTEASE (NS3) COMPLEXED WITH TRIPEPTIDIC ACYL SULFONAMIDE INHIBITOR (COMPOUND 18)
Descriptor:NS3 protease, N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-N-[(1R,2R)-1-[(cyclopropylsulfonyl)carbamoyl]-2-(difluoromethyl)cyclopropyl]-L-prolinamide, ZINC ION
Authors:Klei, H.E., Sack, J.S.
Deposit date:2017-11-28
Release date:2018-03-21
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Potent Inhibitors of Hepatitis C Virus NS3 Protease: Employment of a Difluoromethyl Group as a Hydrogen-Bond Donor.
ACS Med Chem Lett, 9, 2018
4NWK
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CRYSTAL STRUCTURE OF HEPATIS C VIRUS PROTEASE (NS3) COMPLEXED WITH BMS-605339 AKA N-(TERT-BUTOXYCARBONYL)-3-ME THYL-L-VALYL-(4R)-N-((1R,2S)-1-((CYCLOPROPYLSULFONYL)CARBA MOYL)-2-VINYLCYCLOPROPYL)-4-((6-METHOXY-1-ISOQUINOLINYL)OX Y)-L-PROLINAMIDE
Descriptor:HCV NS3 1a Protease, N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-4-[(6-methoxyisoquinolin-1-yl)oxy]-L-prolinamide, ZINC ION, ...
Authors:Muckelbauer, J.K., Klei, H.E.
Deposit date:2013-12-06
Release date:2014-03-26
Last modified:2017-08-09
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Discovery and Early Clinical Evaluation of BMS-605339, a Potent and Orally Efficacious Tripeptidic Acylsulfonamide NS3 Protease Inhibitor for the Treatment of Hepatitis C Virus Infection.
J.Med.Chem., 57, 2014
4NWL
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CRYSTAL STRUCTURE OF HEPATIS C VIRUS PROTEASE (NS3) COMPLEXED WITH BMS-650032 AKA N-(TERT-BUTOXYCARBONYL)-3-ME THYL-L-VALYL-(4R)-4-((7-CHLORO-4-METHOXY-1-ISOQUINOLINYL)O XY)-N-((1R,2S)-1-((CYCLOPROPYLSULFONYL)CARBAMOYL)-2-VINYLC YCLOPROPYL)-L-PROLINAMIDE
Descriptor:HCV NS3 1a Protease, N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-L-prolinamide, ZINC ION
Authors:Muckelbauer, J.K., Klei, H.E.
Deposit date:2013-12-06
Release date:2014-03-26
Last modified:2017-08-09
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery and Early Clinical Evaluation of BMS-605339, a Potent and Orally Efficacious Tripeptidic Acylsulfonamide NS3 Protease Inhibitor for the Treatment of Hepatitis C Virus Infection.
J.Med.Chem., 57, 2014
1CP9
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CRYSTAL STRUCTURE OF PENICILLIN G ACYLASE FROM THE BRO1 MUTANT STRAIN OF PROVIDENCIA RETTGERI
Descriptor:Penicillin G amidase, SULFATE ION, CALCIUM ION
Authors:McDonough, M.A., Klei, H.E., Kelly, J.A.
Deposit date:1999-06-12
Release date:1999-06-24
Last modified:2017-06-28
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Crystal structure of penicillin G acylase from the Bro1 mutant strain of Providencia rettgeri.
Protein Sci., 8, 1999
2Y1W
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CRYSTAL STRUCTURE OF COACTIVATOR ASSOCIATED ARGININE METHYLTRANSFERASE 1 (CARM1) IN COMPLEX WITH SINEFUNGIN AND INDOLE INHIBITOR
Descriptor:HISTONE-ARGININE METHYLTRANSFERASE CARM1, SINEFUNGIN, 2-{4-[3-FLUORO-2-(2-METHOXYPHENYL)-1H-INDOL-5-YL] PIPERIDIN-1-YL}-N-METHYLETHANAMINE
Authors:Sack, J.S., Thieffine, S., Bandiera, T., Fasolini, M., Duke, G.J., Jayaraman, L., Kish, K.F., Klei, H.E., Purandare, A.V., Rosettani, P., Troiani, S., Xie, D., Bertrand, J.A.
Deposit date:2010-12-10
Release date:2011-03-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural Basis for Carm1 Inhibition by Indole and Pyrazole Inhibitors
Biochem.J., 436, 2011
2Y1X
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CRYSTAL STRUCTURE OF COACTIVATOR ASSOCIATED ARGININE METHYLTRANSFERASE 1 (CARM1) IN COMPLEX WITH SINEFUNGIN AND INDOLE INHIBITOR
Descriptor:HISTONE-ARGININE METHYLTRANSFERASE CARM1, S-ADENOSYL-L-HOMOCYSTEINE, N-(3-{5-[5-(1H-INDOL-4-YL)-1,3,4-OXADIAZOL-2-YL]-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL}BENZYL)-L-ALANINAMIDE, ...
Authors:Sack, J.S., Thieffine, S., Bandiera, T., Fasolini, M., Duke, G.J., Jayaraman, L., Kish, K.F., Klei, H.E., Purandare, A.V., Rosettani, P., Troiani, S., Xie, D., Bertrand, J.A.
Deposit date:2010-12-10
Release date:2011-03-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structural Basis for Carm1 Inhibition by Indole and Pyrazole Inhibitors
Biochem.J., 436, 2011