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5ZJW
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CRYSTAL STRUCTURE OF PAK4 IN COMPLEX WITH INHIBITOR CZG353
Descriptor:Serine/threonine-protein kinase PAK 4, (3Z)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-[(1H-imidazol-2-yl)(phenyl)methylidene]-2-oxo-2,3-dihydro-1H-indole-5-carboxamide, 1,2-ETHANEDIOL, ...
Authors:Zhao, F., Li, H.
Deposit date:2018-03-22
Release date:2019-04-03
Method:X-RAY DIFFRACTION (1.798 Å)
Cite:Crystal Structure of PAK4 in complex with inhibitor CZg353
To be published
6IYV
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CRYSTAL STURUCTURE OF L,D-TRANSPEPTIDASE LDTMT2 FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH ERTAPENEM ADDUCT
Descriptor:L,D-transpeptidase 2, (2S,3R,4S)-4-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-2-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid, GLYCEROL, ...
Authors:Zhao, F., Li, D.F., Wang, D.C.
Deposit date:2018-12-17
Release date:2019-02-27
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:The 1-beta-methyl group confers a lower affinity of l,d-transpeptidase LdtMt2for ertapenem than for imipenem.
Biochem. Biophys. Res. Commun., 510, 2019
1ZX7
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MOLECULAR RECOGNITION OF RNA BY NEOMYCIN AND A RESTRICTED NEOMYCIN DERIVATIVE
Descriptor:5'-R(*GP*UP*GP*GP*UP*GP*AP*AP*GP*UP*CP*GP*CP*GP*G)-3', 5'-R(*CP*GP*CP*GP*UP*CP*AP*CP*AP*CP*CP*AP*CP*C)-3'
Authors:Zhao, Q., Zhao, F., Blount, K.F., Han, Q., Tor, Y., Hermann, T.
Deposit date:2005-06-07
Release date:2005-09-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Molecular recognition of RNA by neomycin and a restricted neomycin derivative
Angew.Chem.Int.Ed.Engl., 44, 2005
1ZZ5
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MOLECULAR RECOGNITION OF RNA BY NEOMYCIN AND A RESTRICTED NEOMYCIN DERIVATIVE
Descriptor:5'-R(*GP*UP*GP*GP*UP*GP*AP*AP*GP*UP*CP*GP*CP*GP*G)-3', 5'-R(*CP*GP*CP*GP*UP*CP*AP*CP*AP*CP*CP*AP*CP*C)-3', MAGNESIUM ION, ...
Authors:Zhao, Q., Zhao, F., Blount, K.F., Han, Q., Tor, Y., Hermann, T.
Deposit date:2005-06-13
Release date:2005-09-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3 Å)
Cite:Molecular recognition of RNA by neomycin and a restricted neomycin derivative
Angew.Chem.Int.Ed.Engl., 44, 2005
2A04
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MOLECULAR RECOGNITION OF RNA BY NEOMYCIN AND A RESTRICTED NEOMYCIN DERIVATIVE
Descriptor:5'-R(*GP*UP*GP*GP*UP*GP*AP*AP*GP*UP*CP*GP*CP*GP*G)-3', 5'-R(*CP*GP*CP*GP*UP*CP*AP*CP*AP*CP*CP*AP*CP*C)-3', NEOMYCIN, ...
Authors:Zhao, Q., Zhao, F., Blount, K.F., Han, Q., Tor, Y., Hermann, T.
Deposit date:2005-06-15
Release date:2005-09-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:Molecular recognition of RNA by neomycin and a restricted neomycin derivative
Angew.Chem.Int.Ed.Engl., 44, 2005
5XVA
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CRYSTAL STRUCTURE OF PAK4 IN COMPLEX WITH INHIBITOR CZH216
Descriptor:Serine/threonine-protein kinase PAK 4, [6-chloranyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3R)-3-methylpiperazin-1-yl]methanone, ETHANOL
Authors:Zhao, F., Li, H.
Deposit date:2017-06-27
Release date:2018-02-07
Method:X-RAY DIFFRACTION (1.847 Å)
Cite:Structure-Based Design of 6-Chloro-4-aminoquinazoline-2-carboxamide Derivatives as Potent and Selective p21-Activated Kinase 4 (PAK4) Inhibitors.
J. Med. Chem., 61, 2018
5XVF
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CRYSTAL STRUCTURE OF PAK4 IN COMPLEX WITH INHIBITOR CZH062
Descriptor:Serine/threonine-protein kinase PAK 4, 2-(4-azanylpiperidin-1-yl)-6-chloranyl-N-(1-methylimidazol-4-yl)quinazolin-4-amine
Authors:Zhao, F., Li, H.
Deposit date:2017-06-27
Release date:2018-02-07
Method:X-RAY DIFFRACTION (2.655 Å)
Cite:Structure-Based Design of 6-Chloro-4-aminoquinazoline-2-carboxamide Derivatives as Potent and Selective p21-Activated Kinase 4 (PAK4) Inhibitors.
J. Med. Chem., 61, 2018
5XVG
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CRYSTAL STRUCTURE OF PAK4 IN COMPLEX WITH INHIBITOR CZH226
Descriptor:Serine/threonine-protein kinase PAK 4, [6-chloranyl-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3R)-3-methylpiperazin-1-yl]methanone, ETHANOL, ...
Authors:Zhao, F., Li, H.
Deposit date:2017-06-27
Release date:2018-02-07
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure-Based Design of 6-Chloro-4-aminoquinazoline-2-carboxamide Derivatives as Potent and Selective p21-Activated Kinase 4 (PAK4) Inhibitors.
J. Med. Chem., 61, 2018
6IYW
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CRYSTAL STURUCTURE OF L,D-TRANSPEPTIDASE LDTMT2 FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH IMIPENEM ADDUCT
Descriptor:L,D-transpeptidase 2, (5R)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-[(2-{[(E)-iminomethyl]amino}ethyl)sulfanyl]-4,5-dihydro-1H-pyrrole-2-carboxylic acid, GLYCEROL
Authors:Li, D.F., Zhao, F., Wang, D.C.
Deposit date:2018-12-17
Release date:2019-02-27
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:The 1-beta-methyl group confers a lower affinity of l,d-transpeptidase LdtMt2 for ertapenem than for imipenem.
Biochem. Biophys. Res. Commun., 510, 2019
5V56
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2.9A XFEL STRUCTURE OF THE MULTI-DOMAIN HUMAN SMOOTHENED RECEPTOR (WITH E194M MUTATION) IN COMPLEX WITH TC114
Descriptor:Smoothened homolog,Flavodoxin,Smoothened homolog, N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-4-nitro-2-(trifluoromethyl)benzamide, FLAVIN MONONUCLEOTIDE, ...
Authors:Zhang, X., Zhao, F., Wu, Y., Yang, J., Han, G.W., Zhao, S., Ishchenko, A., Ye, L., Lin, X., Ding, K., Dharmarajan, V., Griffin, P.R., Gati, C., Nelson, G., Hunter, M.S., Hanson, M.A., Cherezov, V., Stevens, R.C., Tan, W., Tao, H., Xu, F.
Deposit date:2017-03-13
Release date:2017-05-24
Last modified:2017-06-21
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Crystal structure of a multi-domain human smoothened receptor in complex with a super stabilizing ligand.
Nat Commun, 8, 2017
5V57
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3.0A SYN STRUCTURE OF THE MULTI-DOMAIN HUMAN SMOOTHENED RECEPTOR IN COMPLEX WITH TC114
Descriptor:Smoothened homolog,Flavodoxin,Smoothened homolog, N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-4-nitro-2-(trifluoromethyl)benzamide, FLAVIN MONONUCLEOTIDE, ...
Authors:Zhang, X., Zhao, F., Wu, Y., Yang, J., Han, G.W., Zhao, S., Ishchenko, A., Ye, L., Lin, X., Ding, K., Dharmarajan, V., Griffin, P.R., Gati, C., Nelson, G., Hunter, M.S., Hanson, M.A., Cherezov, V., Stevens, R.C., Tan, W., Tao, H., Xu, F.
Deposit date:2017-03-13
Release date:2017-05-24
Last modified:2017-06-21
Method:X-RAY DIFFRACTION (3 Å)
Cite:Crystal structure of a multi-domain human smoothened receptor in complex with a super stabilizing ligand.
Nat Commun, 8, 2017
3L9E
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CRYSTAL STRUCTURES OF HOLO AND CU-DEFICIENT CU/ZNSOD FROM THE SILKWORM BOMBYX MORI AND THE IMPLICATIONS IN AMYOTROPHIC LATERAL SCLEROSIS
Descriptor:Superoxide dismutase [Cu-Zn], ZINC ION
Authors:Zhang, N.-N., He, Y.-X., Li, W.-F., Zhao, F., Yan, L.-F., Zhang, G.-Z., Teng, Y.-B., Yu, J., Chen, Y., Zhou, C.-Z.
Deposit date:2010-01-05
Release date:2010-03-31
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Crystal structures of holo and Cu-deficient Cu/Zn-SOD from the silkworm Bombyx mori and the implications in amyotrophic lateral sclerosis
Proteins, 78, 2010
3L9Y
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CRYSTAL STRUCTURES OF HOLO AND CU-DEFICIENT CU/ZNSOD FROM THE SILKWORM BOMBYX MORI AND THE IMPLICATIONS IN AMYOTROPHIC LATERAL SCLEROSIS
Descriptor:Superoxide dismutase [Cu-Zn], ZINC ION, COPPER (II) ION
Authors:Zhang, N.-N., He, Y.-X., Li, W.-F., Zhao, F., Yan, L.-F., Zhang, G.-Z., Teng, Y.-B., Yu, J., Chen, Y., Zhou, C.-Z.
Deposit date:2010-01-06
Release date:2010-03-23
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal structures of holo and Cu-deficient Cu/ZnSOD from the silkworm Bombyx mori and the implications in amyotrophic lateral sclerosis
Proteins, 2010
3RDY
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CRYSTAL STRUCTURE OF BUCKWHEAT TRYPSIN INHIBITOR RBTI AT 1.84 ANGSTROM RESOLUTION
Descriptor:BWI-1=PROTEASE inhibitor/trypsin inhibitor
Authors:Wang, L.F., Li, M., Chang, W.R.
Deposit date:2011-04-02
Release date:2011-07-06
Last modified:2017-10-04
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:Conformational Changes of rBTI from Buckwheat upon Binding to Trypsin: Implications for the Role of the P(8)' Residue in the Potato Inhibitor I Family
Plos One, 6, 2011
3RDZ
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CRYSTAL STRUCTURE OF RBTI-TRYPSIN COMPLEX AT 2.26 ANGSTROM RESOLUTION
Descriptor:Cationic trypsin, BWI-1=PROTEASE inhibitor/trypsin inhibitor, CALCIUM ION
Authors:Wang, L.F., Li, M., Chang, W.R.
Deposit date:2011-04-02
Release date:2011-07-06
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.262 Å)
Cite:Conformational Changes of rBTI from Buckwheat upon Binding to Trypsin: Implications for the Role of the P(8)' Residue in the Potato Inhibitor I Family
Plos One, 6, 2011
3TN2
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STRUCTURE ANALYSIS OF MIP1-BETA P8A
Descriptor:C-C motif chemokine 4, ZINC ION
Authors:Guo, Q., Tang, W.J.
Deposit date:2011-09-01
Release date:2012-09-05
Last modified:2018-08-22
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structures of human CCL18, CCL3, and CCL4 reveal molecular determinants for quaternary structures and sensitivity to insulin-degrading enzyme.
J.Mol.Biol., 427, 2015
4FZ3
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CRYSTAL STRUCTURE OF SIRT3 IN COMPLEX WITH ACETYL P53 PEPTIDE COUPLED WITH 4-AMINO-7-METHYLCOUMARIN
Descriptor:NAD-dependent protein deacetylase sirtuin-3, mitochondrial, peptide from Cellular tumor antigen p53, ...
Authors:Liu, D., Wu, J., Zhang, D., Chen, K., Jiang, H., Liu, H.
Deposit date:2012-07-06
Release date:2013-03-20
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Discovery and Mechanism Study of SIRT1 Activators that Promote the Deacetylation of Fluorophore-Labeled Substrate
J.Med.Chem., 56, 2013
4MHE
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CRYSTAL STRUCTURE OF CC-CHEMOKINE 18
Descriptor:C-C motif chemokine 18, ACETATE ION
Authors:Liang, W.G., Tang, W.-J.
Deposit date:2013-08-29
Release date:2014-09-03
Last modified:2015-05-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structures of human CCL18, CCL3, and CCL4 reveal molecular determinants for quaternary structures and sensitivity to insulin-degrading enzyme.
J.Mol.Biol., 427, 2015
4RA8
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STRUCTURE ANALYSIS OF THE MIP1A P8A MUTANT
Descriptor:C-C motif chemokine 3
Authors:Liang, W.G., Ren, M., Guo, Q., Tang, W.J.
Deposit date:2014-09-09
Release date:2014-09-24
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structures of human CCL18, CCL3, and CCL4 reveal molecular determinants for quaternary structures and sensitivity to insulin-degrading enzyme.
J.Mol.Biol., 427, 2015
4RAL
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CRYSTAL STRUCTURE OF INSULIN DEGRADING ENZYME IN COMPLEX WITH MACROPHAGE INFLAMMATORY PROTEIN 1 BETA
Descriptor:Insulin-degrading enzyme, C-C motif chemokine 4, ZINC ION
Authors:Liang, W.G., Ren, M., Guo, Q., Tang, W.J.
Deposit date:2014-09-10
Release date:2015-05-13
Method:X-RAY DIFFRACTION (3.148 Å)
Cite:Structures of human CCL18, CCL3, and CCL4 reveal molecular determinants for quaternary structures and sensitivity to insulin-degrading enzyme.
J.Mol.Biol., 427, 2015
5LS6
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STRUCTURE OF HUMAN POLYCOMB REPRESSIVE COMPLEX 2 (PRC2) WITH INHIBITOR
Descriptor:Histone-lysine N-methyltransferase EZH2,Histone-lysine N-methyltransferase EZH2,Histone-lysine N-methyltransferase EZH2, Polycomb protein EED, Polycomb protein SUZ12, ...
Authors:Zhang, Y., Justin, N., Chen, S., Wilson, J., Gamblin, S.
Deposit date:2016-08-22
Release date:2017-02-22
Last modified:2019-02-20
Method:X-RAY DIFFRACTION (3.47 Å)
Cite:Identification of (R)-N-((4-Methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-2-methyl-1-(1-(1-(2,2,2-trifluoroethyl)piperidin-4-yl)ethyl)-1H-indole-3-carboxamide (CPI-1205), a Potent and Selective Inhibitor of Histone Methyltransferase EZH2, Suitable for Phase I Clinical Trials for B-Cell Lymphomas.
J. Med. Chem., 59, 2016