Author results

3DFG
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CRYSTAL STRUCTURE OF RECX: A POTENT INHIBITOR PROTEIN OF RECA FROM XANTHOMONAS CAMPESTRIS
Descriptor:Regulatory protein recX
Authors:Yang, C.Y.
Deposit date:2008-06-12
Release date:2008-11-04
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Crystal structure of RecX: a potent regulatory protein of RecA from Xanthomonas campestris.
Proteins, 74, 2009
2FUK
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CRYSTAL STRUCTURE OF XC6422 FROM XANTHOMONAS CAMPESTRIS: A MEMBER OF A/B SERINE HYDROLASE WITHOUT LID AT 1.6 RESOLUTION
Descriptor:XC6422 protein
Authors:Yang, C.Y., Chin, K.H., Chou, C.C., Wang, A.H.J., Chou, S.H.
Deposit date:2006-01-27
Release date:2006-07-04
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structure of XC6422 from Xanthomonas campestris at 1.6 A resolution: a small serine alpha/beta-hydrolase
Acta Crystallogr.,Sect.F, 62, 2006
2GBZ
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THE CRYSTAL STRUCTURE OF XC847 FROM XANTHOMONAS CAMPESTRIS: A 3-5 OLIGORIBONUCLEASE OF DNAQ FOLD FAMILY WITH A NOVEL OPPOSINGLY-SHIFTED HELIX
Descriptor:Oligoribonuclease, MAGNESIUM ION
Authors:Chin, K.H., Yang, C.Y., Chou, C.C., Wang, A.H.J., Chou, S.H.
Deposit date:2006-03-12
Release date:2007-01-16
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:The crystal structure of XC847 from Xanthomonas campestris: a 3'-5' oligoribonuclease of DnaQ fold family with a novel opposingly shifted helix
Proteins, 65, 2006
5TCA
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COMPLEMENT FACTOR D INHIBITED WITH JH3
Descriptor:Complement factor D, 1-(2-{(2S)-2-[(6-bromopyridin-2-yl)carbamoyl]-1,3-thiazolidin-3-yl}-2-oxoethyl)-1H-pyrazolo[3,4-b]pyridine-3-carboxamide
Authors:Stuckey, J.A.
Deposit date:2016-09-14
Release date:2016-10-19
Last modified:2017-09-20
Method:X-RAY DIFFRACTION (3.15 Å)
Cite:Buried Hydrogen Bond Interactions Contribute to the High Potency of Complement Factor D Inhibitors.
ACS Med Chem Lett, 7, 2016
5TCC
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COMPLEMENT FACTOR D INHIBITED WITH JH4
Descriptor:Complement factor D, (2S)-N-(6-bromopyridin-2-yl)-3-[(1H-indazol-1-yl)acetyl]-1,3-thiazolidine-2-carboxamide
Authors:Stuckey, J.A.
Deposit date:2016-09-14
Release date:2016-10-19
Last modified:2017-09-20
Method:X-RAY DIFFRACTION (3.37 Å)
Cite:Buried Hydrogen Bond Interactions Contribute to the High Potency of Complement Factor D Inhibitors.
ACS Med Chem Lett, 7, 2016
6J67
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CRYSTAL STRUCTURE OF THE COMPOUND 34 IN A COMPLEX WITH TRF2
Descriptor:Telomeric repeat-binding factor 2, 3FB-PHE-B8R-LEU-5XU-PRO
Authors:Chen, Y., Yang, Y., Lei, M.
Deposit date:2019-01-14
Release date:2019-02-13
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Cyclic Peptidic Mimetics of Apollo Peptides Targeting Telomeric Repeat Binding Factor 2 (TRF2) and Apollo Interaction.
ACS Med Chem Lett, 9, 2018
3GGQ
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DIMERIZATION OF HEPATITIS E VIRUS CAPSID PROTEIN E2S DOMAIN IS ESSENTIAL FOR VIRUS-HOST INTERACTION
Descriptor:Capsid protein, BROMIDE ION
Authors:Li, S.W., Tang, X.H., Seetharaman, J., Yang, C.Y., Gu, Y., Zhang, J., Du, H.L., Shih, J.W.K., Hew, C.L., Sivaraman, J., Xia, N.S.
Deposit date:2009-03-02
Release date:2009-08-25
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2 Å)
Cite:Dimerization of hepatitis E virus capsid protein E2s domain is essential for virus-host interaction
Plos Pathog., 5, 2009
4KPH
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STRUCTURE OF THE FAB FRAGMENT OF N62, A PROTECTIVE MONOCLONAL ANTIBODY TO THE NONREDUCING END OF FRANCISELLA TULARENSIS O-ANTIGEN
Descriptor:N62 light chain, N62 heavy chain, ACETATE ION
Authors:Lu, Z., Rynkiewicz, M.J., Yang, C.-Y., Madico, G., Perkins, H.M., Wang, Q., Costello, C.E., Zaia, J., Seaton, B.A., Sharon, J.
Deposit date:2013-05-13
Release date:2013-07-24
Last modified:2013-10-23
Method:X-RAY DIFFRACTION (2.59 Å)
Cite:The binding sites of monoclonal antibodies to the non-reducing end of Francisella tularensis O-antigen accommodate mainly the terminal saccharide.
Immunology, 140, 2013
4OTX
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STRUCTURE OF THE ANTI-FRANCISELLA TULARENSIS O-ANTIGEN ANTIBODY N203 FAB FRAGMENT
Descriptor:N203 light chain, N203 heavy chain, CHLORIDE ION, ...
Authors:Lu, Z., Rynkiewicz, M.J., Yang, C.-Y., Madico, G., Perkins, H.M., Roche, M.I., Seaton, B.A., Sharon, J.
Deposit date:2014-02-14
Release date:2014-09-10
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Functional and Structural Characterization of Francisella tularensis O-Antigen Antibodies at the Low End of Antigen Reactivity.
Monoclon Antib Immunodiagn Immunother, 33, 2014
2VSL
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CRYSTAL STRUCTURE OF XIAP BIR3 WITH A BIVALENT SMAC MIMETIC
Descriptor:BACULOVIRAL IAP REPEAT-CONTAINING PROTEIN 4, PEPTIDE (MAA-LYS-PRO-PHE), POLYETHYLENE GLYCOL (N=34), ...
Authors:Meagher, J.L., Stuckey, J.A.
Deposit date:2008-04-24
Release date:2008-09-02
Last modified:2016-12-28
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Interaction of a Cyclic, Bivalent Smac Mimetic with the X-Linked Inhibitor of Apoptosis Protein.
Biochemistry, 47, 2008
3RKC
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HEPATITIS E VIRUS CAPSID PROTEIN E2S DOMAIN (GENOTYPE IV)
Descriptor:Capsid protein
Authors:Tang, X.H., Sivaraman, J.
Deposit date:2011-04-18
Release date:2011-06-08
Last modified:2013-07-03
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Structural basis for the neutralization and genotype specificity of hepatitis E virus
Proc.Natl.Acad.Sci.USA, 108, 2011
3RKD
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HEPATITIS E VIRUS E2S DOMAIN (GENOTYPE I) IN COMPLEX WITH A NEUTRALIZING ANTIBODY
Descriptor:Capsid protein, Monoclonal Antibody, Light Chain, ...
Authors:Tang, X.H., Sivaraman, J.
Deposit date:2011-04-18
Release date:2011-06-08
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural basis for the neutralization and genotype specificity of hepatitis E virus
Proc.Natl.Acad.Sci.USA, 108, 2011
3SP7
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CRYSTAL STRUCTURE OF BCL-XL BOUND TO BM903
Descriptor:Bcl-2-like protein 1, 5-(4-chlorophenyl)-4-{3-[4-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]amino}phenyl)piperazin-1-yl]phenyl}-1,2-dimethyl-1H-pyrrole-3-carboxylic acid, ZINC ION, ...
Authors:Meagher, J.L., Stuckey, J.A.
Deposit date:2011-07-01
Release date:2012-07-04
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Structure-based design of a new class of potent Bcl-2/Bcl-xL inhibitors
To be Published
3SPF
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CRYSTAL STRUCTURE OF BCL-XL BOUND TO BM501
Descriptor:Bcl-2-like protein 1, 4-(4-chlorophenyl)-1-[(3S)-3,4-dihydroxybutyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenyl-1H-pyrrole-2-carboxamide, GLYCEROL
Authors:Meagher, J.L., Stuckey, J.A.
Deposit date:2011-07-01
Release date:2012-06-27
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Design of Bcl-2 and Bcl-xL Inhibitors with Subnanomolar Binding Affinities Based upon a New Scaffold.
J.Med.Chem., 55, 2012
4PB0
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STRUCTURE OF THE FAB FRAGMENT OF THE ANTI-FRANCISELLA TULARENSIS GROEL ANTIBODY AB53
Descriptor:Ab53 heavy chain, Ab53 light chain, SULFATE ION, ...
Authors:Lu, Z., Rynkiewicz, M.J., Seaton, B.A., Sharon, J.
Deposit date:2014-04-10
Release date:2014-07-16
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:B-Cell Epitopes in GroEL of Francisella tularensis.
Plos One, 9, 2014
4PB9
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STRUCTURE OF THE FAB FRAGMENT OF THE ANTI-FRANCISELLA TULARENSIS GROEL ANTIBODY AB64
Descriptor:Ab64 heavy chain, Ab64 light chain, SULFATE ION
Authors:Lu, Z., Rynkiewicz, M.J., Seaton, B.A., Sharon, J.
Deposit date:2014-04-11
Release date:2014-07-16
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:B-Cell Epitopes in GroEL of Francisella tularensis.
Plos One, 9, 2014
4Z93
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BRD4 BROMODOMAIN 2 IN COMPLEX WITH GAMMA-CARBOLINE-CONTAINING COMPOUND, NUMBER 18.
Descriptor:Bromodomain-containing protein 4, 1-(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indole, 1,2-ETHANEDIOL
Authors:Meagher, J.L., Stuckey, J.A.
Deposit date:2015-04-09
Release date:2015-07-01
Last modified:2015-07-08
Method:X-RAY DIFFRACTION (1.27 Å)
Cite:Structure-Based Design of gamma-Carboline Analogues as Potent and Specific BET Bromodomain Inhibitors.
J.Med.Chem., 58, 2015
5UFI
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DCN1 BOUND TO DI-591
Descriptor:DCN1-like protein 1, N-[(1S)-1-cyclohexyl-2-{[3-(morpholin-4-yl)propanoyl]amino}ethyl]-N~2~-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alaninamide
Authors:Stuckey, J.
Deposit date:2017-01-04
Release date:2017-11-01
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.58 Å)
Cite:A potent small-molecule inhibitor of the DCN1-UBC12 interaction that selectively blocks cullin 3 neddylation.
Nat Commun, 8, 2017
5UOO
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BRD4 BROMODOMAIN 2 IN COMPLEX WITH CD161
Descriptor:Bromodomain-containing protein 4, 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-4-(quinolin-4-yl)-9H-pyrimido[4,5-b]indole
Authors:Meagher, J.L., Stuckey, J.A.
Deposit date:2017-02-01
Release date:2017-05-17
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:Structure-Based Discovery of 4-(6-Methoxy-2-methyl-4-(quinolin-4-yl)-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethylisoxazole (CD161) as a Potent and Orally Bioavailable BET Bromodomain Inhibitor.
J. Med. Chem., 60, 2017
5WVC
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STRUCTURE OF THE CARD-CARD DISK
Descriptor:Apoptotic protease-activating factor 1, Caspase, IODIDE ION
Authors:Lin, S.C., Lo, Y.C., Su, T.W.
Deposit date:2016-12-24
Release date:2017-04-19
Method:X-RAY DIFFRACTION (2.993 Å)
Cite:Structural Insights into DD-Fold Assembly and Caspase-9 Activation by the Apaf-1 Apoptosome.
Structure, 25, 2017
6B5Q
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DCN1 BOUND TO 38
Descriptor:DCN1-like protein 1, Peptidomimetic Inhibitors DI-591, TRIETHYLENE GLYCOL
Authors:Stuckey, J.
Deposit date:2017-09-29
Release date:2018-02-28
Last modified:2018-03-21
Method:X-RAY DIFFRACTION (2.16 Å)
Cite:High-Affinity Peptidomimetic Inhibitors of the DCN1-UBC12 Protein-Protein Interaction.
J. Med. Chem., 61, 2018
6C7Q
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BRD4 BD2 IN COMPLEX WITH COMPOUND CE277
Descriptor:Bromodomain-containing protein 4, 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(1-methyl-1H-indazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine
Authors:Meagher, J.L., Stuckey, J.A.
Deposit date:2018-01-23
Release date:2018-08-01
Last modified:2018-08-08
Method:X-RAY DIFFRACTION (1.51 Å)
Cite:Structure-Based Discovery of CF53 as a Potent and Orally Bioavailable Bromodomain and Extra-Terminal (BET) Bromodomain Inhibitor.
J. Med. Chem., 61, 2018
6C7R
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BRD4 BD1 IN COMPLEX WITH COMPOUND CF53
Descriptor:Bromodomain-containing protein 4, N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine
Authors:Meagher, J.L., Stuckey, J.A.
Deposit date:2018-01-23
Release date:2018-08-01
Last modified:2018-08-08
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structure-Based Discovery of CF53 as a Potent and Orally Bioavailable Bromodomain and Extra-Terminal (BET) Bromodomain Inhibitor.
J. Med. Chem., 61, 2018