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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
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
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
1UW1
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A NOVEL ADP- AND ZINC-BINDING FOLD FROM FUNCTION-DIRECTED IN VITRO EVOLUTION
Descriptor:ARTIFICIAL NUCLEOTIDE BINDING PROTEIN (ANBP), ADENOSINE-5'-DIPHOSPHATE, ZINC ION
Authors:Lo Surdo, P., Walsh, M.A., Sollazzo, M.
Deposit date:2004-01-28
Release date:2004-03-26
Last modified:2015-10-21
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:A Novel Adp- and Zinc-Binding Fold from Function-Directed in Vitro Evolution
Nat.Struct.Mol.Biol., 11, 2004
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