Author results

1HRI
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STRUCTURE DETERMINATION OF ANTIVIRAL COMPOUND SCH 38057 COMPLEXED WITH HUMAN RHINOVIRUS 14
Descriptor:HUMAN RHINOVIRUS 14 COAT PROTEIN (SUBUNIT VP1), HUMAN RHINOVIRUS 14 COAT PROTEIN (SUBUNIT VP2), HUMAN RHINOVIRUS 14 COAT PROTEIN (SUBUNIT VP3), ...
Authors:Zhang, A., Nanni, R.G., Oren, D.A., Arnold, E.
Deposit date:1992-10-01
Release date:1993-10-31
Last modified:2012-02-22
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structure determination of antiviral compound SCH 38057 complexed with human rhinovirus 14.
J.Mol.Biol., 230, 1993
5VB9
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IL-17A IN COMPLEX WITH PEPTIDE
Descriptor:Interleukin-17A, Peptide inhibitor, 1,2-ETHANEDIOL, ...
Authors:Antonysamy, S., Russell, M., Zhang, A., Groshong, C., Manglicmot, D., Lu, F., Benach, J., Wasserman, S.R., Zhang, F., Afshar, S., Bina, H., Broughton, H., Chalmers, M., Dodge, J., Espada, A., Jones, S., Ting, J.P., Woodman, M.
Deposit date:2017-03-28
Release date:2018-02-14
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Utilization of peptide phage display to investigate hotspots on IL-17A and what it means for drug discovery.
PLoS ONE, 13, 2018
4I5I
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CRYSTAL STRUCTURE OF THE SIRT1 CATALYTIC DOMAIN BOUND TO NAD AND AN EX527 ANALOG
Descriptor:NAD-dependent protein deacetylase sirtuin-1, (6S)-2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-6-carboxamide, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ...
Authors:Zhao, X., Allison, D., Condon, B., Zhang, F., Gheyi, T., Zhang, A., Ashok, S., Russell, M., Macewan, I., Qian, Y., Jamison, J.A., Luz, J.G.
Deposit date:2012-11-28
Release date:2013-01-23
Last modified:2014-11-12
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:The 2.5 angstrom crystal structure of the SIRT1 catalytic domain bound to nicotinamide adenine dinucleotide (NAD+) and an indole (EX527 analogue) reveals a novel mechanism of histone deacetylase inhibition.
J.Med.Chem., 56, 2013
1VRH
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HRV14/SDZ 880-061 COMPLEX
Descriptor:RHINOVIRUS 14, 2-[4-(2H-1,4-BENZOTHIAZINE-3-YL)-PIPERAZINE-1-LY]-1,3-THIAZOLE-4-CARBOXYLIC ACID ETHYLESTER
Authors:Oren, D.A., Zhang, A., Arnold, E.
Deposit date:1996-02-26
Release date:1997-02-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3 Å)
Cite:Synthesis and activity of piperazine-containing antirhinoviral agents and crystal structure of SDZ 880-061 bound to human rhinovirus 14.
J.Mol.Biol., 259, 1996
4MI5
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CRYSTAL STRUCTURE OF THE EZH2 SET DOMAIN
Descriptor:Histone-lysine N-methyltransferase EZH2, SULFATE ION, ZINC ION
Authors:Antonysamy, S., Condon, B., Druzina, Z., Bonanno, J., Gheyi, T., Macewan, I., Zhang, A., Ashok, S., Russell, M., Luz, J.G.
Deposit date:2013-08-30
Release date:2014-01-08
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural Context of Disease-Associated Mutations and Putative Mechanism of Autoinhibition Revealed by X-Ray Crystallographic Analysis of the EZH2-SET Domain.
Plos One, 8, 2013
1HRV
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HRV14/SDZ 35-682 COMPLEX
Descriptor:HUMAN RHINOVIRUS 14 COAT PROTEIN (SUBUNIT VP1), HUMAN RHINOVIRUS 14 COAT PROTEIN (SUBUNIT VP2), HUMAN RHINOVIRUS 14 COAT PROTEIN (SUBUNIT VP3), ...
Authors:Oren, D.A., Zhang, A., Arnold, E.
Deposit date:1995-03-02
Release date:1995-06-03
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3 Å)
Cite:SDZ 35-682, a new picornavirus capsid-binding agent with potent antiviral activity.
Antiviral Res., 26, 1995
5TUD
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STRUCTURAL INSIGHTS INTO THE EXTRACELLULAR RECOGNITION OF THE HUMAN SEROTONIN 2B RECEPTOR BY AN ANTIBODY
Descriptor:5-hydroxytryptamine receptor 2B,Soluble cytochrome b562 chimera, Anti-5-HT2B Fab light chain, Anti-5-HT2B Fab heavy chain, ...
Authors:Ishchenko, A., Wacker, D., Kapoor, M., Zhang, A., Han, G.W., Basu, S., Boutet, S., James, D., Wang, D., Weierstall, U., Liu, W., Katritch, V., Stevens, R.C., Cherezov, V.
Deposit date:2016-11-05
Release date:2017-07-26
Last modified:2018-11-28
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structural insights into the extracellular recognition of the human serotonin 2B receptor by an antibody.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
2QYA
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CRYSTAL STRUCTURE OF AN UNCHARACTERIZED CONSERVED PROTEIN FROM METHANOPYRUS KANDLERI
Descriptor:Uncharacterized conserved protein
Authors:Bonanno, J.B., Zhang, A., Bain, K.T., Adams, J., Ozyurt, S., Smith, D., Wasserman, S., Sauder, J.M., Burley, S.K., Almo, S.C., New York SGX Research Center for Structural Genomics (NYSGXRC)
Deposit date:2007-08-14
Release date:2007-08-28
Last modified:2018-11-14
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Crystal structure of an uncharacterized conserved protein from Methanopyrus kandleri.
To be Published
3C6F
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CRYSTAL STRUCTURE OF PROTEIN BSU07140 FROM BACILLUS SUBTILIS
Descriptor:YetF protein, GLYCEROL
Authors:Patskovsky, Y., Min, T., Zhang, A., Adams, J., Groshong, C., Wasserman, S.R., Sauder, J.M., Burley, S.K., Almo, S.C., New York SGX Research Center for Structural Genomics (NYSGXRC)
Deposit date:2008-02-04
Release date:2008-02-19
Last modified:2018-11-14
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Crystal structure of protein Bsu07140 from Bacillus subtilis.
To be Published
4DNJ
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THE CRYSTAL STRUCTURES OF 4-METHOXYBENZOATE BOUND CYP199A2
Descriptor:Putative cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE, 4-METHOXYBENZOIC ACID, ...
Authors:Zhou, W., Bell, S.G., Yang, W., Tan, A.B.H., Zhou, R., Johnson, E.O.D., Zhang, A., Rao, Z., Wong, L.-L.
Deposit date:2012-02-08
Release date:2012-08-15
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:The crystal structures of 4-methoxybenzoate bound CYP199A2 and CYP199A4: structural changes on substrate binding and the identification of an anion binding site
Dalton Trans, 41, 2012
4DNZ
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THE CRYSTAL STRUCTURES OF CYP199A4
Descriptor:Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION, ...
Authors:Zhou, W., Bell, S.G., Yang, W., Tan, A.B.H., Zhou, R., Johnson, E.O.D., Zhang, A., Rao, Z., Wong, L.-L.
Deposit date:2012-02-09
Release date:2012-08-15
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:The crystal structures of 4-methoxybenzoate bound CYP199A2 and CYP199A4: structural changes on substrate binding and the identification of an anion binding site
Dalton Trans, 41, 2012
4DO1
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THE CRYSTAL STRUCTURES OF 4-METHOXYBENZOATE BOUND CYP199A4
Descriptor:Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE, 4-METHOXYBENZOIC ACID, ...
Authors:Zhou, W., Bell, S.G., Yang, W., Tan, A.B.H., Zhou, R., Johnson, E.O.D., Zhang, A., Rao, Z., Wong, L.-L.
Deposit date:2012-02-09
Release date:2012-08-15
Method:X-RAY DIFFRACTION (2 Å)
Cite:The crystal structures of 4-methoxybenzoate bound CYP199A2 and CYP199A4: structural changes on substrate binding and the identification of an anion binding site
Dalton Trans, 41, 2012
4GQB
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CRYSTAL STRUCTURE OF THE HUMAN PRMT5:MEP50 COMPLEX
Descriptor:Protein arginine N-methyltransferase 5, Methylosome protein 50, Histone H4 peptide, ...
Authors:Antonysamy, S., Bonday, Z., Campbell, R., Doyle, B., Druzina, Z., Gheyi, T., Han, B., Jungheim, L.N., Qian, Y., Rauch, C., Russell, M., Sauder, J.M., Wasserman, S.R., Weichert, K., Willard, F.S., Zhang, A., Emtage, S.
Deposit date:2012-08-22
Release date:2012-10-17
Last modified:2018-11-21
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:Crystal structure of the human PRMT5:MEP50 complex.
Proc.Natl.Acad.Sci.USA, 109, 2012
5KZN
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METABOTROPIC GLUTAMATE RECEPTOR
Descriptor:Metabotropic glutamate receptor 2, N-ACETYL-D-GLUCOSAMINE, MAGNESIUM ION
Authors:Chappell, M.D., Li, R., Smith, S.C., Dressman, B.A., Tromiczak, E.G., Tripp, A.E., Blanco, M.-J., Vetman, T., Quimby, S.J., Matt, J., Britton, T., Fivush, A.M., Schkeryantz, J.M., Mayhugh, D., Erickson, J.A., Bures, M., Jaramillo, C., Carpintero, M., de Diego, J.E., Barberis, M., Garcia-Cerrada, S., Soriano, J.F., Antonysamy, S., Atwell, S., MacEwan, I., Condon, B., Bradley, C., Wang, J., Zhang, A., Conners, K., Groshong, C., Wasserman, S.R., Koss, J.W., Witkin, J.M., Li, X., Overshiner, C., Wafford, K.A., Seidel, W., Wang, X.-S., Heinz, B.A., Swanson, S., Catlow, J., Bedwell, D., Monn, J.A., Mitch, C.H., Ornstein, P.
Deposit date:2016-07-25
Release date:2016-12-28
Last modified:2017-01-04
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Discovery of (1S,2R,3S,4S,5R,6R)-2-Amino-3-[(3,4-difluorophenyl)sulfanylmethyl]-4-hydroxy-bicyclo[3.1.0]hexane-2,6-dicarboxylic Acid Hydrochloride (LY3020371HCl): A Potent, Metabotropic Glutamate 2/3 Receptor Antagonist with Antidepressant-Like Activity.
J. Med. Chem., 59, 2016
5KZQ
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METABOTROPIC GLUTAMATE RECEPTOR IN COMPLEX WITH ANTAGONIST (1~{S},2~{R},3~{S},4~{S},5~{R},6~{R})-2-AZANYL-3-[[3,4-BIS(FLUORANYL)PHENYL]SULFANYLMETHYL]-4-OXIDANYL-BICYCLO[3.1.0]HEXANE-2,6-DICARBOXYLIC ACID
Descriptor:Metabotropic glutamate receptor 2, (1~{S},2~{R},3~{S},4~{S},5~{R},6~{R})-2-azanyl-3-[[3,4-bis(fluoranyl)phenyl]sulfanylmethyl]-4-oxidanyl-bicyclo[3.1.0]hexane-2,6-dicarboxylic acid, N-ACETYL-D-GLUCOSAMINE
Authors:Chappell, M.D., Li, R., Smith, S.C., Dressman, B.A., Tromiczak, E.G., Tripp, A.E., Blanco, M.-J., Vetman, T., Quimby, S.J., Matt, J., Britton, T., Fivush, A.M., Schkeryantz, J.M., Mayhugh, D., Erickson, J.A., Bures, M., Jaramillo, C., Carpintero, M., de Diego, J.E., Barberis, M., Garcia-Cerrada, S., Soriano, J.F., Antonysamy, S., Atwell, S., MacEwan, I., Condon, B., Bradley, C., Wang, J., Zhang, A., Conners, K., Groshong, C., Wasserman, S.R., Koss, J.W., Witkin, J.M., Li, X., Overshiner, C., Wafford, K.A., Seidel, W., Wang, X.-S., Heinz, B.A., Swanson, S., Catlow, J., Bedwell, D., Monn, J.A., Mitch, C.H., Ornstein, P.
Deposit date:2016-07-25
Release date:2016-12-28
Last modified:2017-01-04
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Discovery of (1S,2R,3S,4S,5R,6R)-2-Amino-3-[(3,4-difluorophenyl)sulfanylmethyl]-4-hydroxy-bicyclo[3.1.0]hexane-2,6-dicarboxylic Acid Hydrochloride (LY3020371HCl): A Potent, Metabotropic Glutamate 2/3 Receptor Antagonist with Antidepressant-Like Activity.
J. Med. Chem., 59, 2016
6BSZ
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HUMAN MGLU8 RECEPTOR COMPLEXED WITH GLUTAMATE
Descriptor:Metabotropic glutamate receptor 8, GAMMA-L-GLUTAMIC ACID, N-ACETYL-D-GLUCOSAMINE, ...
Authors:Schkeryantz, J.M., Chen, Q., Ho, J.D., Atwell, S., Zhang, A., Vargas, M.C., Wang, J., Monn, J.A., Hao, J.
Deposit date:2017-12-04
Release date:2018-02-07
Last modified:2018-02-28
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Determination of L-AP4-bound human mGlu8 receptor amino terminal domain structure and the molecular basis for L-AP4's group III mGlu receptor functional potency and selectivity.
Bioorg. Med. Chem. Lett., 28, 2018
6BT5
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HUMAN MGLU8 RECEPTOR COMPLEXED WITH L-AP4
Descriptor:Metabotropic glutamate receptor 8, (2S)-2-amino-4-phosphonobutanoic acid, N-ACETYL-D-GLUCOSAMINE
Authors:Schkeryantz, J.M., Chen, Q., Ho, J.D., Atwell, S., Zhang, A., Vargas, M.C., Wang, J., Monn, J.A., Hao, J.
Deposit date:2017-12-05
Release date:2018-02-07
Last modified:2018-02-28
Method:X-RAY DIFFRACTION (2.92 Å)
Cite:Determination of L-AP4-bound human mGlu8 receptor amino terminal domain structure and the molecular basis for L-AP4's group III mGlu receptor functional potency and selectivity.
Bioorg. Med. Chem. Lett., 28, 2018
4RM4
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THE CRYSTAL STRUCTURE OF THE VERSATILE CYTOCHROME P450 ENZYME CYP109B1 FROM BACILLUS SUBTILIS
Descriptor:Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE
Authors:Zhouw, W.H., Zhang, A.L., Zhang, T., Hall, E.A., Hutchinson, S., Cryle, M.J., Wong, L.-L., Bell, S.G.
Deposit date:2014-10-18
Release date:2015-02-04
Last modified:2015-03-04
Method:X-RAY DIFFRACTION (1.771 Å)
Cite:The crystal structure of the versatile cytochrome P450 enzyme CYP109B1 from Bacillus subtilis.
Mol Biosyst, 11, 2015
4ID8
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THE CRYSTAL STRUCTURE OF A [3FE-4S] FERREDOXIN ASSOCIATED WITH CYP194A4 FROM R. PALUSTRIS HAA2
Descriptor:Putative ferredoxin, FE3-S4 CLUSTER
Authors:Zhou, W.H., Zhang, T., Zhang, A.L., Bell, S.G., Wong, L.-L.
Deposit date:2012-12-11
Release date:2013-12-11
Last modified:2014-09-24
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:The structure of a novel electron-transfer ferredoxin from Rhodopseudomonas palustris HaA2 which contains a histidine residue in its iron-sulfur cluster-binding motif.
Acta Crystallogr.,Sect.D, 70, 2014
5C90
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STAPHYLOCOCCUS AUREUS CLPP MUTANT - Y63A
Descriptor:ATP-dependent Clp protease proteolytic subunit, (4S)-2-METHYL-2,4-PENTANEDIOL
Authors:Ye, F., Liu, H., Zhang, J., Gan, J., Yang, C.-G.
Deposit date:2015-06-26
Release date:2016-05-25
Last modified:2016-07-27
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Characterization of Gain-of-Function Mutant Provides New Insights into ClpP Structure
Acs Chem.Biol., 11, 2016
1HNI
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STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN A COMPLEX WITH THE NONNUCLEOSIDE INHIBITOR ALPHA-APA R 95845 AT 2.8 ANGSTROMS RESOLUTION
Descriptor:HIV-1 REVERSE TRANSCRIPTASE (SUBUNIT P66), HIV-1 REVERSE TRANSCRIPTASE (SUBUNIT P51), (2-ACETYL-5-METHYLANILINO)(2,6-DIBROMOPHENYL)ACETAMIDE
Authors:Ding, J., Das, K., Arnold, E.
Deposit date:1995-02-28
Release date:1995-06-03
Last modified:2012-02-22
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structure of HIV-1 reverse transcriptase in a complex with the non-nucleoside inhibitor alpha-APA R 95845 at 2.8 A resolution.
Structure, 3, 1995
3E62
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FRAGMENT BASED DISCOVERY OF JAK-2 INHIBITORS
Descriptor:Tyrosine-protein kinase JAK2, 5-bromo-1H-indazol-3-amine
Authors:Antonysamy, S., Fang, W., Hirst, G., Park, F., Russell, M., Smyth, L., Sprengeler, P., Stappenbeck, F., Steensma, R., Thompson, D.A., Wilson, M., Wong, M., Zhang, A., Zhang, F.
Deposit date:2008-08-14
Release date:2008-10-14
Last modified:2012-02-08
Method:X-RAY DIFFRACTION (1.922 Å)
Cite:Fragment-based discovery of JAK-2 inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
3E63
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FRAGMENT BASED DISCOVERY OF JAK-2 INHIBITORS
Descriptor:Tyrosine-protein kinase JAK2, 5-phenyl-1H-indazol-3-amine
Authors:Antonysamy, S., Fang, W., Hirst, G., Park, F., Russell, M., Smyth, L., Sprengeler, P., Stappenbeck, F., Steensma, R., Thompson, D.A., Wilson, M., Wong, M., Zhang, A., Zhang, F.
Deposit date:2008-08-14
Release date:2008-10-14
Last modified:2012-02-08
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Fragment-based discovery of JAK-2 inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
3E64
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FRAGMENT BASED DISCOVERY OF JAK-2 INHIBITORS
Descriptor:Tyrosine-protein kinase JAK2, 4-(3-amino-1H-indazol-5-yl)-N-tert-butylbenzenesulfonamide
Authors:Antonysamy, S., Fang, W., Hirst, G., Park, F., Russell, M., Smyth, L., Sprengeler, P., Stappenbeck, F., Steensma, R., Thompson, D.A., Wilson, M., Wong, M., Zhang, A., Zhang, F.
Deposit date:2008-08-14
Release date:2008-10-14
Last modified:2012-02-08
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Fragment-based discovery of JAK-2 inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
5HX6
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CRYSTAL STRUCTURE OF RIP1 KINASE WITH A BENZO[B][1,4]OXAZEPIN-4-ONE
Descriptor:Receptor-interacting serine/threonine-protein kinase 1, 5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide
Authors:Campobasso, N., Ward, P.
Deposit date:2016-01-29
Release date:2016-03-02
Last modified:2016-03-23
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:DNA-Encoded Library Screening Identifies Benzo[b][1,4]oxazepin-4-ones as Highly Potent and Monoselective Receptor Interacting Protein 1 Kinase Inhibitors.
J.Med.Chem., 59, 2016
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