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5U9D
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DISCOVERY OF A POTENT BTK INHIBITOR WITH A NOVEL BINDING MODE USING PARALLEL SELECTIONS WITH A DNA-ENCODED CHEMICAL LIBRARY
Descriptor:Tyrosine-protein kinase BTK, (R)-N-methyl-2-(3-((quinoxalin-6-ylamino)methyl)furan-2-carbonyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide, 1,2-ETHANEDIOL, ...
Authors:Cuozzo, J.W., Centrella, P.A., Gikunju, D., Habeshian, S., Hupp, C.D., Keefe, A.D., Sigel, E., Soutter, H.H., Thomson, H.A., Zhang, Y., Clark, M.A.
Deposit date:2016-12-16
Release date:2017-01-18
Last modified:2017-05-10
Method:X-RAY DIFFRACTION (1.33 Å)
Cite:Discovery of a Potent BTK Inhibitor with a Novel Binding Mode by Using Parallel Selections with a DNA-Encoded Chemical Library.
Chembiochem, 18, 2017
5KU9
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CRYSTAL STRUCTURE OF MCL1 WITH COMPOUND 1
Descriptor:Induced myeloid leukemia cell differentiation protein Mcl-1, SODIUM ION, (3~{S})-3-azanyl-4-(4-bromophenyl)-~{N}-[(3~{S})-1-[2-[[(2~{R})-1-(3,4-dichlorophenyl)-4-(methylamino)-4-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethyl]-2-oxidanylidene-4,5-dihydro-3~{H}-1-benzazepin-3-yl]butanamide
Authors:Ferguson, A.D.
Deposit date:2016-07-13
Release date:2017-01-11
Last modified:2018-01-31
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure Based Design of Non-Natural Peptidic Macrocyclic Mcl-1 Inhibitors.
ACS Med Chem Lett, 8, 2017
5MES
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MCL1 FAB COMPLEX IN COMPLEX WITH COMPOUND 29
Descriptor:Induced myeloid leukemia cell differentiation protein Mcl-1 homolog,Induced myeloid leukemia cell differentiation protein Mcl-1, Heavy Chain, Light Chain, ...
Authors:Hargreaves, D.
Deposit date:2016-11-16
Release date:2017-01-18
Last modified:2017-03-08
Method:X-RAY DIFFRACTION (2.24 Å)
Cite:Structure Based Design of Non-Natural Peptidic Macrocyclic Mcl-1 Inhibitors.
ACS Med Chem Lett, 8, 2017
5MEV
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MCL1 FAB COMPLEX IN COMPLEX WITH COMPOUND 21
Descriptor:Induced myeloid leukemia cell differentiation protein Mcl-1 homolog,Induced myeloid leukemia cell differentiation protein Mcl-1, Fab Heavy Chain, Fab Light Chain, ...
Authors:Hargreaves, D.
Deposit date:2016-11-16
Release date:2017-01-18
Last modified:2017-03-08
Method:X-RAY DIFFRACTION (2.94 Å)
Cite:Structure Based Design of Non-Natural Peptidic Macrocyclic Mcl-1 Inhibitors
Acs Med.Chem.Lett., 8, 2017
3HA6
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CRYSTAL STRUCTURE OF AURORA A IN COMPLEX WITH TPX2 AND COMPOUND 10
Descriptor:Serine/threonine-protein kinase 6, Targeting protein for Xklp2, N~2~-(3,4-dimethoxyphenyl)-N~4~-[2-(2-fluorophenyl)ethyl]-N~6~-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine
Authors:Zhao, B., Clark, M.A.
Deposit date:2009-05-01
Release date:2009-08-04
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.36 Å)
Cite:Design, synthesis and selection of DNA-encoded small-molecule libraries.
Nat.Chem.Biol., 5, 2009
3HA8
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THE COMPLEX STRUCTURE OF THE MAP KINASE P38/COMPOUND 14B
Descriptor:Mitogen-activated protein kinase 14, N~2~-{4-[6-(3,4-dihydroquinolin-1(2H)-ylcarbonyl)-1H-benzimidazol-1-yl]-6-ethoxy-1,3,5-triazin-2-yl}-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-N-methyl-L-alaninamide
Authors:Zhao, B., Clark, M.A.
Deposit date:2009-05-01
Release date:2009-08-04
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:Design, synthesis and selection of DNA-encoded small-molecule libraries.
Nat.Chem.Biol., 5, 2009
4JSR
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CRYSTAL STRUCTURE OF HUMAN SIRT3 WITH ELT INHIBITOR 11C [N-{2-[1-(6-CARBAMOYLTHIENO[3,2-D]PYRIMIDIN-4-YL)PIPERIDIN-4-YL]ETHYL}-N'-ETHYLTHIOPHENE-2,5-DICARBOXAMIDE]
Descriptor:NAD-dependent protein deacetylase sirtuin-3, mitochondrial, ZINC ION, ...
Authors:Dai, H.
Deposit date:2013-03-22
Release date:2013-04-24
Last modified:2013-07-03
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Discovery of Thieno[3,2-d]pyrimidine-6-carboxamides as Potent Inhibitors of SIRT1, SIRT2, and SIRT3.
J.Med.Chem., 56, 2013
4JT8
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CRYSTAL STRUCTURE OF HUMAN SIRT3 WITH ELT INHIBITOR 28 [4-(4-{2-[(2,2-DIMETHYLPROPANOYL)AMINO]ETHYL}PIPERIDIN-1-YL)THIENO[3,2-D]PYRIMIDINE-6-CARBOXAMIDE[
Descriptor:NAD-dependent protein deacetylase sirtuin-3, mitochondrial, ZINC ION, ...
Authors:Dai, H.
Deposit date:2013-03-22
Release date:2013-04-24
Last modified:2013-07-03
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Discovery of Thieno[3,2-d]pyrimidine-6-carboxamides as Potent Inhibitors of SIRT1, SIRT2, and SIRT3.
J.Med.Chem., 56, 2013
4JT9
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CRYSTAL STRUCTURE OF HUMAN SIRT3 WITH ELT INHIBITOR 3 [14-(4-{2-[(METHYLSULFONYL)AMINO]ETHYL}PIPERIDIN-1-YL)THIENO[3,2-D]PYRIMIDINE-6-CARBOXAMIDE]
Descriptor:NAD-dependent protein deacetylase sirtuin-3, mitochondrial, ZINC ION, ...
Authors:Dai, H.
Deposit date:2013-03-22
Release date:2013-04-24
Last modified:2013-07-03
Method:X-RAY DIFFRACTION (2.24 Å)
Cite:Discovery of Thieno[3,2-d]pyrimidine-6-carboxamides as Potent Inhibitors of SIRT1, SIRT2, and SIRT3.
J.Med.Chem., 56, 2013
4YKN
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PI3K ALPHA LIPID KINASE WITH ACTIVE SITE INHIBITOR
Descriptor:Phosphatidylinositol 3-kinase regulatory subunit alpha,Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform fusion protein, 3-(6-methoxypyridin-3-yl)-5-[({4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl}amino)methyl]benzoic acid
Authors:Elkins, P.A.
Deposit date:2015-03-04
Release date:2015-06-17
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Discovery of a Potent Class of PI3K alpha Inhibitors with Unique Binding Mode via Encoded Library Technology (ELT).
Acs Med.Chem.Lett., 6, 2015
5G0S
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INHA IN COMPLEX WITH A DNA ENCODED LIBRARY HIT
Descriptor:ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, N-[4-[2-[(2S)-4-[2-(methylamino)-2-oxidanylidene-ethyl]-3-oxidanylidene-2-(phenylmethyl)piperazin-1-yl]-2-oxidanylidene-ethyl]cyclohexyl]-2-(3-methyl-1-benzothiophen-2-yl)ethanamide
Authors:Read, J.A., Breed, J.
Deposit date:2016-03-22
Release date:2016-11-30
Last modified:2016-12-21
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Discovery of Cofactor-Specific, Bactericidal Mycobacterium Tuberculosis Inha Inhibitors Using DNA-Encoded Library Technology
Proc.Natl.Acad.Sci.USA, 113, 2016
5G0T
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INHA IN COMPLEX WITH A DNA ENCODED LIBRARY HIT
Descriptor:ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, 1-benzyl-N-[cis-4-(2-{[(4-fluorophenyl)methyl][2-(methylamino)-2-oxoethyl]amino}-2-oxoethyl)cyclohexyl]-5-methyl-1H-1,2,3-triazole-4-carboxamide
Authors:Read, J.A., Breed, J.
Deposit date:2016-03-22
Release date:2016-11-30
Last modified:2016-12-21
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:Discovery of Cofactor-Specific, Bactericidal Mycobacterium Tuberculosis Inha Inhibitors Using DNA-Encoded Library Technology
Proc.Natl.Acad.Sci.USA, 113, 2016
5G0U
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INHA IN COMPLEX WITH A DNA ENCODED LIBRARY HIT
Descriptor:ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, 5-[(4-fluoranyl-3-phenoxy-phenyl)methylamino]-~{N}-methyl-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]pyridine-3-carboxamide
Authors:Read, J.A., Breed, J.
Deposit date:2016-03-22
Release date:2016-11-30
Last modified:2016-12-21
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:Discovery of Cofactor-Specific, Bactericidal Mycobacterium Tuberculosis Inha Inhibitors Using DNA-Encoded Library Technology
Proc.Natl.Acad.Sci.USA, 113, 2016
5G0V
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INHA IN COMPLEX WITH A DNA ENCODED LIBRARY HIT
Descriptor:ENOYL-ACYL CARRIER PROTEIN REDUCTASE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, MAGNESIUM ION, ...
Authors:Read, J.A., Breed, J.
Deposit date:2016-03-22
Release date:2016-11-30
Last modified:2016-12-21
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Discovery of Cofactor-Specific, Bactericidal Mycobacterium Tuberculosis Inha Inhibitors Using DNA-Encoded Library Technology
Proc.Natl.Acad.Sci.USA, 113, 2016
5G0W
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INHA IN COMPLEX WITH A DNA ENCODED LIBRARY HIT
Descriptor:ENOYL-ACYL CARRIER PROTEIN REDUCTASE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, MAGNESIUM ION, ...
Authors:Read, J.A., Breed, J.
Deposit date:2016-03-22
Release date:2016-11-30
Last modified:2016-12-21
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Discovery of Cofactor-Specific, Bactericidal Mycobacterium Tuberculosis Inha Inhibitors Using DNA-Encoded Library Technology
Proc.Natl.Acad.Sci.USA, 113, 2016
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