Author results

3ZE1
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INTEGRIN ALPHAIIB BETA3 HEADPIECE AND RGD PEPTIDE COMPLEX
Descriptor:INTEGRIN ALPHA-IIB, INTEGRIN BETA-3, 10E5 FAB HEAVY CHAIN, ...
Authors:Zhu, J.H., Zhu, J.Q., Springer, T.A.
Deposit date:2012-12-03
Release date:2013-06-05
Last modified:2013-07-10
Method:X-RAY DIFFRACTION (3 Å)
Cite:Complete Integrin Headpiece Opening in Eight Steps.
J.Cell Biol., 201, 2013
3ZE2
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INTEGRIN ALPHAIIB BETA3 HEADPIECE AND RGD PEPTIDE COMPLEX
Descriptor:INTEGRIN ALPHA-IIB, INTEGRIN BETA-3, 10E5 FAB HEAVY CHAIN, ...
Authors:Zhu, J.H., Zhu, J.Q., Springer, T.A.
Deposit date:2012-12-03
Release date:2013-06-05
Last modified:2013-07-10
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Complete Integrin Headpiece Opening in Eight Steps.
J.Cell Biol., 201, 2013
5EIC
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CRYSTAL STRUCTURE OF THE BROMODOMAIN OF HUMAN CREBBP IN COMPLEX WITH AYC
Descriptor:CREB-binding protein, 1,2-ETHANEDIOL, 2-[(chloroacetyl)amino]-5-[(E)-(4-sulfophenyl)diazenyl]benzenesulfonic acid
Authors:Dong, J., Caflisch, A.
Deposit date:2015-10-29
Release date:2016-11-16
Last modified:2018-10-10
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Binding Motifs in the CBP Bromodomain: An Analysis of 20 Crystal Structures of Complexes with Small Molecules.
ACS Med Chem Lett, 9, 2018
5ENG
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CRYSTAL STRUCTURE OF THE BROMODOMAIN OF HUMAN CREBBP IN COMPLEX WITH UP39
Descriptor:CREB-binding protein, methyl 2-[2-(3,5-dihydro-2~{H}-pyrazin-4-yl)ethoxy]-5-[(5-ethanoyl-2-ethoxy-phenyl)carbamoyl]benzoate
Authors:Dong, J., Caflisch, A.
Deposit date:2015-11-09
Release date:2016-11-23
Last modified:2018-10-10
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Binding Motifs in the CBP Bromodomain: An Analysis of 20 Crystal Structures of Complexes with Small Molecules.
ACS Med Chem Lett, 9, 2018
5EP7
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CRYSTAL STRUCTURE OF THE BROMODOMAIN OF HUMAN CREBBP IN COMPLEX WITH UN32
Descriptor:CREB-binding protein, 3-[(1-methyl-6-oxidanylidene-pyridin-3-yl)carbonylamino]benzoic acid
Authors:Dong, J., Caflisch, A.
Deposit date:2015-11-11
Release date:2016-11-23
Last modified:2018-10-10
Method:X-RAY DIFFRACTION (1.198 Å)
Cite:Binding Motifs in the CBP Bromodomain: An Analysis of 20 Crystal Structures of Complexes with Small Molecules.
ACS Med Chem Lett, 9, 2018
5H85
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CRYSTAL STRUCTURE OF THE BROMODOMAIN OF HUMAN CREBBP IN COMPLEX WITH UO37D
Descriptor:CREB-binding protein, methyl 3-(7~{H}-purin-6-ylcarbamoyl)benzoate
Authors:Dong, J., Caflisch, A.
Deposit date:2015-12-23
Release date:2017-01-11
Last modified:2018-10-10
Method:X-RAY DIFFRACTION (1.701 Å)
Cite:Binding Motifs in the CBP Bromodomain: An Analysis of 20 Crystal Structures of Complexes with Small Molecules.
ACS Med Chem Lett, 9, 2018
3RO2
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STRUCTURES OF THE LGN/NUMA COMPLEX
Descriptor:G-protein-signaling modulator 2, peptide of Nuclear mitotic apparatus protein 1, GLYCEROL
Authors:Shang, Y., Wei, Z.
Deposit date:2011-04-25
Release date:2012-03-07
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:LGN/mInsc and LGN/NuMA complex structures suggest distinct functions in asymmetric cell division for the Par3/mInsc/LGN and G[alpha]i/LGN/NuMA pathways
Mol.Cell, 43, 2011
5NGH
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STRUCTURE OF ODORANT BINDING PROTEIN 3 FROM GIANT PANDA (AILUROPODA MELANOLEUCA)
Descriptor:Odorant Binding Protein 3, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL
Authors:Cambillau, C., Spinelli, S., Pelosi, P.
Deposit date:2017-03-17
Release date:2017-11-01
Last modified:2018-02-28
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Reverse chemical ecology: Olfactory proteins from the giant panda and their interactions with putative pheromones and bamboo volatiles.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
3VOD
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CRYSTAL STRUCTURE OF MUTANT MARR C80S FROM E.COLI
Descriptor:Multiple antibiotic resistance protein marR
Authors:Lou, H., Zhu, R., Hao, Z.
Deposit date:2012-01-21
Release date:2013-03-06
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:The multiple antibiotic resistance regulator MarR is a copper sensor in Escherichia coli.
Nat.Chem.Biol., 10, 2014
4JBA
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CRYSTAL STRUCTURE OF THE OXIDIZED FORM OF MARR FROM E.COLI
Descriptor:Multiple antibiotic resistance protein MarR
Authors:Lou, H., Zhu, R., Hao, Z.
Deposit date:2013-02-19
Release date:2013-10-16
Last modified:2014-04-09
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:The multiple antibiotic resistance regulator MarR is a copper sensor in Escherichia coli.
Nat.Chem.Biol., 10, 2014
5H3R
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CRYSTAL STRUCTURE OF MUTANT MARR C80S FROM E.COLI COMPLEXED WITH OPERATOR DNA
Descriptor:DNA (5'-D(*CP*AP*TP*AP*CP*TP*TP*GP*CP*CP*TP*GP*GP*GP*CP*AP*AP*TP*AP*TP*T)-3'), DNA (5'-D(*GP*AP*AP*TP*AP*TP*TP*GP*CP*CP*CP*AP*GP*GP*CP*AP*AP*GP*TP*AP*T)-3'), Multiple antibiotic resistance protein MarR
Authors:Zhu, R., Lou, H., Hao, Z.
Deposit date:2016-10-26
Release date:2017-08-02
Method:X-RAY DIFFRACTION (2.67 Å)
Cite:Structural characterization of the DNA-binding mechanism underlying the copper(II)-sensing MarR transcriptional regulator.
J. Biol. Inorg. Chem., 22, 2017
4U03
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STRUCTURE OF THE VIBRIO CHOLERAE DI-NUCLEOTIDE CYCLASE (DNCV) IN COMPLEX WITH GTP AND 5MTHFGLU2
Descriptor:Cyclic AMP-GMP synthase, GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ...
Authors:Zhu, D.Y., Xiang, Y.
Deposit date:2014-07-11
Release date:2014-09-17
Last modified:2014-10-22
Method:X-RAY DIFFRACTION (2.041 Å)
Cite:Structural Biochemistry of a Vibrio cholerae Dinucleotide Cyclase Reveals Cyclase Activity Regulation by Folates.
Mol.Cell, 55, 2014
4U0L
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STRUCTURE OF THE VIBRIO CHOLERAE DI-NUCLEOTIDE CYCLASE (DNCV) MUTANT D131A-D133A
Descriptor:Cyclic AMP-GMP synthase
Authors:Xiang, Y., Zhu, D.Y.
Deposit date:2014-07-12
Release date:2014-09-17
Last modified:2015-02-04
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural Biochemistry of a Vibrio cholerae Dinucleotide Cyclase Reveals Cyclase Activity Regulation by Folates.
Mol.Cell, 55, 2014
4U0M
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STRUCTURE OF THE VIBRIO CHOLERAE DI-NUCLEOTIDE CYCLASE (DNCV) MUTANT D193N IN COMPLEX WITH ATP, GTP AND 5MTHFGLU2
Descriptor:Cyclic AMP-GMP synthase, GUANOSINE-5'-TRIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ...
Authors:Zhu, D., Xiang, Y.
Deposit date:2014-07-12
Release date:2014-09-17
Last modified:2014-10-22
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural Biochemistry of a Vibrio cholerae Dinucleotide Cyclase Reveals Cyclase Activity Regulation by Folates.
Mol.Cell, 55, 2014
4U0N
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STRUCTURE OF THE VIBRIO CHOLERAE DI-NUCLEOTIDE CYCLASE (DNCV) DELETION MUTANT D-LOOP
Descriptor:Cyclic AMP-GMP synthase, MAGNESIUM ION, N-[4-({[(6S)-2-amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-gamma-glutamyl-L-glutamic acid
Authors:Xiang, Y., Zhu, D.Y.
Deposit date:2014-07-12
Release date:2014-09-17
Last modified:2014-10-22
Method:X-RAY DIFFRACTION (2.102 Å)
Cite:Structural Biochemistry of a Vibrio cholerae Dinucleotide Cyclase Reveals Cyclase Activity Regulation by Folates.
Mol.Cell, 55, 2014
4W2R
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STRUCTURE OF HS/ACPRC2 IN COMPLEX WITH 5,8-DICHLORO-2-[(4-METHOXY-6-METHYL-2-OXO-1,2-DIHYDROPYRIDIN-3-YL)METHYL]-7-[(R)-METHOXY(OXETAN-3-YL)METHYL]-3,4-DIHYDROISOQUINOLIN-1(2H)-ONE
Descriptor:Enhancer of zeste 2 polycomb repressive complex 2 subunit, Polycomb protein EED, Polycomb protein SUZ12, ...
Authors:Gajiwala, K.S., Brooun, A., Liu, W., Deng, Y., Stewart, A.E.
Deposit date:2017-09-25
Release date:2017-12-27
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (2.81 Å)
Cite:Optimization of Orally Bioavailable Enhancer of Zeste Homolog 2 (EZH2) Inhibitors Using Ligand and Property-Based Design Strategies: Identification of Development Candidate (R)-5,8-Dichloro-7-(methoxy(oxetan-3-yl)methyl)-2-((4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3,4-dihydroisoquinolin-1(2H)-one (PF-06821497).
J. Med. Chem., 61, 2018
5KZ0
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STRUCTURE OF HUMAN ANAPLASTIC LYMPHOMA KINASE IN COMPLEX WITH 2-[(1R)-1-{[2-AMINO-5-(1,3-DIMETHYL-1H-PYRAZOL-4-YL)PYRIDIN-3-YL]OXY}ETHYL]-4-FLUORO-N,N-DIMETHYLBENZAMIDE
Descriptor:ALK tyrosine kinase receptor, 2-[(1~{R})-1-[2-azanyl-5-(1,3-dimethylpyrazol-4-yl)pyridin-3-yl]oxyethyl]-4-fluoranyl-~{N},~{N}-dimethyl-benzamide
Authors:McTigue, M., Deng, Y.L., Liu, W., Brooun, A.
Deposit date:2016-07-22
Release date:2016-08-17
Last modified:2017-08-09
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of (10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]-benzoxadiazacyclotetradecine-3-carbonitrile (PF-06463922), a macrocyclic inhibitor of anaplastic lymphoma kinase (ALK) and c-ros oncogene 1 (ROS1) with preclinical brain exposure and broad-spectrum potency against ALK-resistant mutations.
J. Med. Chem., 57, 2014
6B3W
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STRUCTURE OF HS/ACPRC2 IN COMPLEX WITH 5,8-DICHLORO-7-(3,5-DIMETHYL-1,2-OXAZOL-4-YL)-2-[(4,6-DIMETHYL-2-OXO-1,2-DIHYDROPYRIDIN-3-YL)METHYL]-3,4-DIHYDROISOQUINOLIN-1(2H)-ONE
Descriptor:Enhancer of zeste 2 polycomb repressive complex 2 subunit,Enhancer of zeste 2 polycomb repressive complex 2 subunit, Polycomb protein EED, Polycomb protein SUZ12, ...
Authors:Gajiwala, K.S., Brooun, A., Liu, W., Deng, Y., Stewart, A.E.
Deposit date:2017-09-25
Release date:2017-12-27
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (3.05 Å)
Cite:Optimization of Orally Bioavailable Enhancer of Zeste Homolog 2 (EZH2) Inhibitors Using Ligand and Property-Based Design Strategies: Identification of Development Candidate (R)-5,8-Dichloro-7-(methoxy(oxetan-3-yl)methyl)-2-((4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3,4-dihydroisoquinolin-1(2H)-one (PF-06821497).
J. Med. Chem., 61, 2018
2YFX
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STRUCTURE OF L1196M MUTANT ANAPLASTIC LYMPHOMA KINASE IN COMPLEX WITH CRIZOTINIB
Descriptor:TYROSINE-PROTEIN KINASE RECEPTOR, 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine
Authors:McTigue, M., Deng, Y., Liu, W., Brooun, A.
Deposit date:2011-04-08
Release date:2011-05-04
Last modified:2019-05-08
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Design of Potent and Selective Inhibitors to Overcome Clinical Anaplastic Lymphoma Kinase Mutations Resistant to Crizotinib.
J.Med.Chem., 57, 2014
2YHV
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STRUCTURE OF L1196M MUTANT ANAPLASTIC LYMPHOMA KINASE
Descriptor:ALK TYROSINE KINASE RECEPTOR
Authors:McTigue, M., Deng, Y., Liu, W., Brooun, A.
Deposit date:2011-05-06
Release date:2011-05-18
Last modified:2019-05-08
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Design of Potent and Selective Inhibitors to Overcome Clinical Anaplastic Lymphoma Kinase Mutations Resistant to Crizotinib.
J.Med.Chem., 57, 2014
4ANL
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STRUCTURE OF G1269A MUTANT ANAPLASTIC LYMPHOMA KINASE
Descriptor:ALK TYROSINE KINASE RECEPTOR
Authors:McTigue, M., Deng, Y., Liu, W., Brooun, A.
Deposit date:2012-03-20
Release date:2013-03-27
Last modified:2019-05-08
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Design of Potent and Selective Inhibitors to Overcome Clinical Anaplastic Lymphoma Kinase Mutations Resistant to Crizotinib.
J.Med.Chem., 57, 2014
4ANQ
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STRUCTURE OF G1269A MUTANT ANAPLASTIC LYMPHOMA KINASE IN COMPLEX WITH CRIZOTINIB
Descriptor:ALK TYROSINE KINASE RECEPTOR, 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine
Authors:McTigue, M., Deng, Y., Liu, W., Brooun, A.
Deposit date:2012-03-21
Release date:2013-03-27
Last modified:2019-05-08
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Design of Potent and Selective Inhibitors to Overcome Clinical Anaplastic Lymphoma Kinase Mutations Resistant to Crizotinib.
J.Med.Chem., 57, 2014
4CCB
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STRUCTURE OF THE HUMAN ANAPLASTIC LYMPHOMA KINASE IN COMPLEX WITH 3-((R)-1-(5-FLUORO-2-(2H-1,2,3-TRIAZOL-2-YL)PHENYL)ETHOXY)-5-(5-METHYL-1H- PYRAZOL-4-YL)PYRIDIN-2-AMINE
Descriptor:ALK TYROSINE KINASE RECEPTOR, 3-[(1R)-1-[5-fluoranyl-2-(1,2,3-triazol-2-yl)phenyl]ethoxy]-5-(3-methyl-1H-pyrazol-4-yl)pyridin-2-amine
Authors:McTigue, M., Deng, Y., Liu, W., Brooun, A., Stewart, A.
Deposit date:2013-10-21
Release date:2014-01-29
Last modified:2019-05-08
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:The Design of Potent and Selective Inhibitors to Overcome Clinical Alk Mutations Resistant to Crizotinib.
J.Med.Chem., 57, 2014
4CCU
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STRUCTURE OF THE HUMAN ANAPLASTIC LYMPHOMA KINASE IN COMPLEX WITH 2-(5-(6-AMINO-5-((R)-1-(5-FLUORO-2-(2H-1,2,3-TRIAZOL-2-YL)PHENYL)ETHOXY) PYRIDIN-3-YL)-4-METHYLTHIAZOL-2-YL)PROPAN-2-OL
Descriptor:ALK TYROSINE KINASE RECEPTOR, 2-(5-(6-amino-5-((R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl)ethoxy)pyridin-3-yl)-4-methylthiazol-2-yl)propan-2-ol
Authors:McTigue, M., Deng, Y., Liu, W., Brooun, A., Stewart, A.
Deposit date:2013-10-28
Release date:2014-01-29
Last modified:2019-05-08
Method:X-RAY DIFFRACTION (2 Å)
Cite:The Design of Potent and Selective Inhibitors to Overcome Clinical Alk Mutations Resistant to Crizotinib.
J.Med.Chem., 57, 2014
4CD0
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STRUCTURE OF L1196M MUTANT HUMAN ANAPLASTIC LYMPHOMA KINASE IN COMPLEX WITH 2-(5-(6-AMINO-5-((R)-1-(5-FLUORO-2-(2H-1,2,3-TRIAZOL-2- YL)PHENYL)ETHOXY)PYRIDIN-3-YL)-4-METHYLTHIAZOL-2-YL)PROPANE-1,2-DIOL
Descriptor:ALK TYROSINE KINASE RECEPTOR, (2R)-2-[5-(6-amino-5-{(1R)-1-[2-(1,3-dihydro-2H-1,2,3-triazol-2-yl)-5-fluorophenyl]ethoxy}pyridin-3-yl)-4-methyl-1,3-thiazol-2-yl]propane-1,2-diol
Authors:McTigue, M., Deng, Y., Liu, W., Brooun, A., Stewart, A.
Deposit date:2013-10-29
Release date:2014-01-29
Last modified:2019-05-08
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:The Design of Potent and Selective Inhibitors to Overcome Clinical Alk Mutations Resistant to Crizotinib.
J.Med.Chem., 57, 2014