Author results

1AHR
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CALMODULIN MUTANT WITH A TWO RESIDUE DELETION IN THE CENTRAL HELIX
Descriptor:CALMODULIN, CALCIUM ION
Authors:Tabernero, L., Sack, J.
Deposit date:1997-04-10
Release date:1997-06-16
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:The structure of a calmodulin mutant with a deletion in the central helix: implications for molecular recognition and protein binding.
Structure, 5, 1997
1ATL
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STRUCTURAL INTERACTION OF NATURAL AND SYNTHETIC INHIBITORS WITH THE VENOM METALLOPROTEINASE, ATROLYSIN C (FORM-D)
Descriptor:ATROLYSIN C, ZINC ION, CALCIUM ION, ...
Authors:Zhang, D., Botos, I., Gomis-Rueth, F.-X., Doll, R., Blood, C., Njoroge, F.G., Fox, J.W., Bode, W., Meyer, E.F.
Deposit date:1995-05-26
Release date:1995-10-15
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structural interaction of natural and synthetic inhibitors with the venom metalloproteinase, atrolysin C (form d).
Proc.Natl.Acad.Sci.USA, 91, 1994
1BMM
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HUMAN ALPHA-THROMBIN COMPLEXED WITH [S-(R*,R*)]-4-[(AMINOIMINOMETHYL)AMINO]-N-[[1-[3-HYDROXY-2-[(2-NAPHTHALENYLSULFONYL)AMINO]-1-OXOPROPYL]-2-PYRROLIDINYL] METHYL]BUTANAMIDE (BMS-186282)
Descriptor:ALPHA-THROMBIN, HIRUDIN I, S-(R*,R*)]-4-[AMINOIMINOMETHYL)AMINO]-N-[[1-[3-HYDROXY -2-[(2-NAPHTHALENYLSULFONYL)AMINO]-1-OXOPROPYL]-2-PYRROLIDINYL] METHYL]BUTANAMIDE
Authors:Malley, M., Sack, J.
Deposit date:1995-11-14
Release date:1996-12-07
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Crystallographic determination of the structures of human alpha-thrombin complexed with BMS-186282 and BMS-189090.
Protein Sci., 5, 1996
1BMN
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HUMAN ALPHA-THROMBIN COMPLEXED WITH [S-(R*,R*)]-1-(AMINOIMINOMETHYL)-N-[[1-[N-[(2-NAPHTHALENYLSULFONYL)-L-SERYL]-PYRROLIDINYL]METHYL]-3-PIPERIDENECARBOXAMIDE (BMS-189090)
Descriptor:ALPHA-THROMBIN, HIRUDIN I, [S-(R*,R*)]-1-(AMINOIMINOMETHYL)-N-[[1-[N-[(2-NAPHTHALENYLSULFONYL)-L-SERYL]-3-PYRROLIDINYL]METHYL]-3-PIPERIDENECARBOXAMIDE
Authors:Malley, M., Sack, J.
Deposit date:1995-11-14
Release date:1996-12-07
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Crystallographic determination of the structures of human alpha-thrombin complexed with BMS-186282 and BMS-189090.
Protein Sci., 5, 1996
1HDT
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STRUCTURE OF A RETRO-BINDING PEPTIDE INHIBITOR COMPLEXED WITH HUMAN ALPHA-THROMBIN
Descriptor:ALPHA-THROMBIN, HIRUGEN PEPTIDE, methyl N-(4-carbamimidamidobutanoyl)-L-phenylalanyl-L-allothreonyl-L-phenylalaninate
Authors:Tabernero, L., Sack, J.
Deposit date:1994-07-25
Release date:1995-10-15
Last modified:2012-12-12
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structure of a retro-binding peptide inhibitor complexed with human alpha-thrombin.
J.Mol.Biol., 246, 1995
1I37
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CRYSTAL STRUCTURE OF THE RAT ANDROGEN RECEPTOR LIGAND BINDING DOMAIN COMPLEX WITH DIHYDROTESTOSTERONE
Descriptor:ANDROGEN RECEPTOR, 5-ALPHA-DIHYDROTESTOSTERONE
Authors:Sack, J.S.
Deposit date:2001-02-13
Release date:2001-03-21
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystallographic structures of the ligand-binding domains of the androgen receptor and its T877A mutant complexed with the natural agonist dihydrotestosterone.
Proc.Natl.Acad.Sci.USA, 98, 2001
1I38
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CRYSTAL STRUCTURE OF THE RAT ANDROGEN RECEPTOR LIGAND BINDING DOMAIN T877A MUTANT COMPLEX WITH DIHYDROTESTOSTERONE
Descriptor:ANDROGEN RECEPTOR, 5-ALPHA-DIHYDROTESTOSTERONE
Authors:Sack, J.S.
Deposit date:2001-02-13
Release date:2001-03-21
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystallographic structures of the ligand-binding domains of the androgen receptor and its T877A mutant complexed with the natural agonist dihydrotestosterone.
Proc.Natl.Acad.Sci.USA, 98, 2001
1R6G
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CRYSTAL STRUCTURE OF THE THYROID HORMONE RECEPTOR BETA LIGAND BINDING DOMAIN IN COMPLEX WITH A BETA SELECTIVE COMPOUND
Descriptor:Thyroid hormone receptor beta-1, 2-[3,5-DIBROMO-4-(4-HYDROXY-3-{HYDROXY[(2-PHENYLETHYL)AMINO]METHYL}PHENOXY)PHENYL]ETHANE-1,1-DIOL
Authors:Hangeland, J.J., Dejneka, T., Friends, T.J., Devasthale, P., Mellstrom, K., Sandberg, J., Grynfarb, M., Doweyko, A.M., Sack, J.S., Einspahr, H., Farnegardh, M., Husman, B., Ljunggren, J., Koehler, K., Sheppard, C., Malm, J., Ryono, D.E.
Deposit date:2003-10-15
Release date:2005-02-15
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3 Å)
Cite:Thyroid receptor ligands. Part 2: Thyromimetics with improved selectivity for the thyroid hormone receptor beta.
Bioorg.Med.Chem.Lett., 14, 2004
1SBP
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1.7 ANGSTROMS REFINED STRUCTURE OF SULFATE-BINDING PROTEIN INVOLVED IN ACTIVE TRANSPORT AND NOVEL MODE OF SULFATE BINDING
Descriptor:SULFATE-BINDING PROTEIN, SULFATE ION
Authors:Sack, J.S., Quiocho, F.A.
Deposit date:1993-07-19
Release date:1993-10-31
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Dominant role of local dipoles in stabilizing uncompensated charges on a sulfate sequestered in a periplasmic active transport protein.
Protein Sci., 2, 1993
1Z15
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CRYSTAL STRUCTURE ANALYSIS OF PERIPLASMIC LEU/ILE/VAL-BINDING PROTEIN IN SUPEROPEN FORM
Descriptor:Leu/Ile/Val-binding protein
Authors:Trakhanov, S.D., Vyas, N.K., Kristensen, D.M., Ma, J., Quiocho, F.A.
Deposit date:2005-03-03
Release date:2005-10-04
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Ligand-free and -bound structures of the binding protein (LivJ) of the Escherichia coli ABC leucine/isoleucine/valine transport system: trajectory and dynamics of the interdomain rotation and ligand specificity.
Biochemistry, 44, 2005
1Z16
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CRYSTAL STRUCTURE ANALYSIS OF PERIPLASMIC LEU/ILE/VAL-BINDING PROTEIN WITH BOUND LEUCINE
Descriptor:Leu/Ile/Val-binding protein, CADMIUM ION, LEUCINE
Authors:Trakhanov, S.D., Vyas, N.K., Kristensen, D.M., Ma, J., Quiocho, F.A.
Deposit date:2005-03-03
Release date:2005-10-04
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Ligand-free and -bound structures of the binding protein (LivJ) of the Escherichia coli ABC leucine/isoleucine/valine transport system: trajectory and dynamics of the interdomain rotation and ligand specificity.
Biochemistry, 44, 2005
1Z17
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CRYSTAL STRUCTURE ANALYSIS OF PERIPLASMIC LEU/ILE/VAL-BINDING PROTEIN WITH BOUND LIGAND ISOLEUCINE
Descriptor:Leu/Ile/Val-binding protein, ISOLEUCINE, (4R)-2-METHYLPENTANE-2,4-DIOL
Authors:Trakhanov, S.D., Vyas, N.K., Kristensen, D.M., Ma, J., Quiocho, F.A.
Deposit date:2005-03-03
Release date:2005-10-04
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Ligand-free and -bound structures of the binding protein (LivJ) of the Escherichia coli ABC leucine/isoleucine/valine transport system: trajectory and dynamics of the interdomain rotation and ligand specificity.
Biochemistry, 44, 2005
1Z18
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CRYSTAL STRUCTURE ANALYSIS OF PERIPLASMIC LEU/ILE/VAL-BINDING PROTEIN WITH BOUND VALINE
Descriptor:Leu/Ile/Val-binding protein, CADMIUM ION, VALINE
Authors:Trakhanov, S.D., Vyas, N.K., Kristensen, D.M., Ma, J., Quiocho, F.A.
Deposit date:2005-03-03
Release date:2005-10-04
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Ligand-free and -bound structures of the binding protein (LivJ) of the Escherichia coli ABC leucine/isoleucine/valine transport system: trajectory and dynamics of the interdomain rotation and ligand specificity.
Biochemistry, 44, 2005
2IHQ
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CRYSTAL STRUCTURE OF THE RAT ANDROGEN RECEPTOR LIGAND BINDING DOMIAN COMPLEX WITH AN N-ARYL-HYDROXYBICYCLOHYDANTOIN
Descriptor:Androgen receptor, 4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-PYRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-1-NAPHTHONITRILE
Authors:Sack, J.S.
Deposit date:2006-09-27
Release date:2006-12-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of potent, orally-active, and muscle-selective androgen receptor modulators based on an N-aryl-hydroxybicyclohydantoin scaffold.
J.Med.Chem., 49, 2006
2LBP
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STRUCTURE OF THE L-LEUCINE-BINDING PROTEIN REFINED AT 2.4 ANGSTROMS RESOLUTION AND COMPARISON WITH THE LEU(SLASH)ILE(SLASH)VAL-BINDING PROTEIN STRUCTURE
Descriptor:LEUCINE-BINDING PROTEIN
Authors:Sack, J.S., Trakhanov, S.D., Tsigannik, I.H., Quiocho, F.A.
Deposit date:1989-04-10
Release date:1989-07-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structure of the L-leucine-binding protein refined at 2.4 A resolution and comparison with the Leu/Ile/Val-binding protein structure.
J.Mol.Biol., 206, 1989
2LIV
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PERIPLASMIC BINDING PROTEIN STRUCTURE AND FUNCTION. REFINED X-RAY STRUCTURES OF THE LEUCINE/ISOLEUCINE/VALINE-BINDING PROTEIN AND ITS COMPLEX WITH LEUCINE
Descriptor:LEUCINE
Authors:Sack, J.S., Saper, M.A., Quiocho, F.A.
Deposit date:1989-04-10
Release date:1989-07-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Periplasmic binding protein structure and function. Refined X-ray structures of the leucine/isoleucine/valine-binding protein and its complex with leucine.
J.Mol.Biol., 206, 1989
2NW4
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CRYSTAL STRUCTURE OF THE RAT ANDROGEN RECEPTOR LIGAND BINDING DOMAIN COMPLEX WITH BMS-564929
Descriptor:Androgen receptor, 2-CHLORO-4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-PYRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-3-METHYLBENZONITRILE
Authors:Ostrowski, J., Kuhns, J.E., Lupisella, J.A., Manfredi, M.C., Beehler, B.C., Krystek, S.R., Bi, Y., Sun, C., Seethala, R., Golla, R., Sleph, P.G., Fura, A., An, Y., Kish, K.F., Sack, J.S., Mookhtiar, K.A., Grover, G.J., Hamann, L.G.
Deposit date:2006-11-14
Release date:2006-12-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3 Å)
Cite:Pharmacological and x-ray structural characterization of a novel selective androgen receptor modulator: potent hyperanabolic stimulation of skeletal muscle with hypostimulation of prostate in rats.
Endocrinology, 148, 2007
2OJ9
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STRUCTURE OF IGF-1R KINASE DOMAIN COMPLEXED WITH A BENZIMIDAZOLE INHIBITOR
Descriptor:Insulin-like growth factor 1 receptor precursor (EC 2.7.10.1) (Insulin-like growth factor I receptor) (IGF-I receptor) (CD221 antigen), 3-[5-(1H-IMIDAZOL-1-YL)-7-METHYL-1H-BENZIMIDAZOL-2-YL]-4-[(PYRIDIN-2-YLMETHYL)AMINO]PYRIDIN-2(1H)-ONE
Authors:Sack, J.S., Jacobson, B.L.
Deposit date:2007-01-12
Release date:2007-05-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery and initial SAR of 3-(1H-benzo[d]imidazol-2-yl)pyridin-2(1H)-ones as inhibitors of insulin-like growth factor 1-receptor (IGF-1R).
Bioorg.Med.Chem.Lett., 17, 2007
2QD9
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P38 ALPHA MAP KINASE INHIBITOR BASED ON HETEROBICYCLIC SCAFFOLDS
Descriptor:Mitogen-activated protein kinase 14, 1-[5-[[3-[2,4-bis(fluoranyl)phenyl]-6,8-dihydro-5~{H}-imidazo[1,5-a]pyrazin-7-yl]carbonyl]-6-methoxy-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-2-[(3~{R})-3-oxidanylpyrrolidin-1-yl]ethane-1,2-dione
Authors:Sack, J.S.
Deposit date:2007-06-20
Release date:2007-08-21
Last modified:2018-12-12
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Synthesis and SAR of p38alpha MAP kinase inhibitors based on heterobicyclic scaffolds.
Bioorg.Med.Chem.Lett., 17, 2007
2RG5
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PHENYLALANINE PYRROLOTRIAZINE P38 ALPHA MAP KINASE INHIBITOR COMPOUND 11B
Descriptor:Mitogen-activated protein kinase 14, N-ethyl-4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
Authors:Sack, J.S.
Deposit date:2007-10-02
Release date:2008-01-15
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Design, Synthesis, and Anti-inflammatory Properties of Orally Active 4-(Phenylamino)-pyrrolo[2,1-f][1,2,4]triazine p38alpha Mitogen-Activated Protein Kinase Inhibitors
J.Med.Chem., 51, 2008
2RG6
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PHENYLALANINE PYRROLOTRIAZINE P38 ALPHA MAP KINASE INHIBITOR COMPOUND 11J
Descriptor:Mitogen-activated protein kinase 14, 4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methyl-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
Authors:Sack, J.S.
Deposit date:2007-10-02
Release date:2008-01-15
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Design, Synthesis, and Anti-inflammatory Properties of Orally Active 4-(Phenylamino)-pyrrolo[2,1-f][1,2,4]triazine p38alpha Mitogen-Activated Protein Kinase Inhibitors
J.Med.Chem., 51, 2008
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
3BV2
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MORPHOLINO PYRROLOTRIAZINE P38 ALPHA MAP KINASE INHIBITOR COMPOUND 30
Descriptor:Mitogen-activated protein kinase 14, 5-methyl-4-[(2-methyl-5-{[(2-morpholin-4-ylpyridin-4-yl)carbonyl]amino}phenyl)amino]-N-(1-phenylethenyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
Authors:Sack, J.S.
Deposit date:2008-01-04
Release date:2008-04-08
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Synthesis and SAR of new pyrrolo[2,1-f][1,2,4]triazines as potent p38 alpha MAP kinase inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
3BV3
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MORPHOLINO PYRROLOTRIAZINE P38 ALPHA MAP KINASE INHIBITOR COMPOUND 2
Descriptor:Mitogen-activated protein kinase 14, 5-methyl-4-[(2-methyl-5-{[(3-morpholin-4-ylphenyl)carbonyl]amino}phenyl)amino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
Authors:Sack, J.S.
Deposit date:2008-01-04
Release date:2008-04-15
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.59 Å)
Cite:Synthesis and SAR of new pyrrolo[2,1-f][1,2,4]triazines as potent p38 alpha MAP kinase inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008