5G0S
 
 | | InhA in complex with a DNA encoded library hit | | Descriptor: | ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], 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, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Read, J.A, Breed, J. | | Deposit date: | 2016-03-22 | | Release date: | 2016-11-30 | | Last modified: | 2024-01-10 | | 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
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5G0U
 | | InhA in complex with a DNA encoded library hit | | Descriptor: | 5-[(4-fluoranyl-3-phenoxy-phenyl)methylamino]-~{N}-methyl-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]pyridine-3-carboxamide, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Read, J.A, Breed, J. | | Deposit date: | 2016-03-22 | | Release date: | 2016-11-30 | | Last modified: | 2024-01-10 | | 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
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5G0T
 | | InhA in complex with a DNA encoded library hit | | Descriptor: | 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, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Read, J.A, Breed, J. | | Deposit date: | 2016-03-22 | | Release date: | 2016-11-30 | | Last modified: | 2024-01-10 | | 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
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2W05
 | | Structure of CDK2 in complex with an imidazolyl pyrimidine, compound 5b | | Descriptor: | CELL DIVISION PROTEIN KINASE 2, N-(2-METHOXYETHYL)-4-({4-[2-METHYL-1-(1-METHYLETHYL)-1H-IMIDAZOL-5-YL]PYRIMIDIN-2-YL}AMINO)BENZENESULFONAMIDE | | Authors: | Anderson, M, Andrews, D.M, Barker, A.J, Brassington, C.A, Breed, J, Byth, K.F, Culshaw, J.D, Finlay, M.R, Fisher, E, Green, C.P, Heaton, D.W, Nash, I.A, Newcombe, N.J, Oakes, S.E, Pauptit, R.A, Roberts, A, Stanway, J.J, Thomas, A.P, Tucker, J.A, Weir, H.M. | | Deposit date: | 2008-08-08 | | Release date: | 2008-10-14 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Imidazoles: Sar and Development of a Potent Class of Cyclin-Dependent Kinase Inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
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1KFI
 | | Crystal Structure of the Exocytosis-Sensitive Phosphoprotein, pp63/Parafusin (phosphoglucomutase) from Paramecium | | Descriptor: | SULFATE ION, ZINC ION, phosphoglucomutase 1 | | Authors: | Mueller, S, Diederichs, K, Breed, J, Kissmehl, R, Hauser, K, Plattner, H, Welte, W. | | Deposit date: | 2001-11-21 | | Release date: | 2002-01-16 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure analysis of the exocytosis-sensitive phosphoprotein, pp63/parafusin (phosphoglucomutase), from Paramecium reveals significant conformational variability.
J.Mol.Biol., 315, 2002
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5G0W
 | | InhA in complex with a DNA encoded library hit | | Descriptor: | (2S,4S)-N-methyl-4-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[4-(pyrazol-1-ylmethyl)phenyl]carbonylamino]butanoyl]amino]-1-(phenylcarbonyl)pyrrolidine-2-carboxamide, ENOYL-ACYL CARRIER PROTEIN REDUCTASE, MAGNESIUM ION, ... | | Authors: | Read, J.A, Breed, J. | | Deposit date: | 2016-03-22 | | Release date: | 2016-11-30 | | Last modified: | 2024-01-10 | | 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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5G0V
 | | InhA in complex with a DNA encoded library hit | | Descriptor: | ENOYL-ACYL CARRIER PROTEIN REDUCTASE, MAGNESIUM ION, N-[2-(methylamino)-2-oxidanylidene-ethyl]-2-(4-pyrazol-1-ylphenyl)-N-(1-pyridin-2-ylpiperidin-4-yl)ethanamide, ... | | Authors: | Read, J.A, Breed, J. | | Deposit date: | 2016-03-22 | | Release date: | 2016-11-30 | | Last modified: | 2024-01-10 | | 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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1KFQ
 | | Crystal Structure of Exocytosis-Sensitive Phosphoprotein, pp63/parafusin (Phosphoglucomutse) from Paramecium. OPEN FORM | | Descriptor: | CALCIUM ION, phosphoglucomutase 1 | | Authors: | Mueller, S, Diederichs, K, Breed, J, Kissmehl, R, Hauser, K, Plattner, H, Welte, W. | | Deposit date: | 2001-11-22 | | Release date: | 2002-01-16 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure analysis of the exocytosis-sensitive phosphoprotein, pp63/parafusin (phosphoglucomutase), from Paramecium reveals significant conformational variability.
J.Mol.Biol., 315, 2002
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3LZD
 | | Crystal structure of Dph2 from Pyrococcus horikoshii with 4Fe-4S cluster | | Descriptor: | Dph2, IRON/SULFUR CLUSTER, SULFATE ION | | Authors: | Torelli, A.T, Zhang, Y, Zhu, X, Lee, M, Dzikovski, B, Koralewski, R.M, Wang, E, Freed, J, Krebs, C, Lin, H, Ealick, S.E. | | Deposit date: | 2010-03-01 | | Release date: | 2010-07-14 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Diphthamide biosynthesis requires an organic radical generated by an iron-sulphur enzyme.
Nature, 465, 2010
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1URW
 | | CDK2 IN COMPLEX WITH AN IMIDAZO[1,2-b]PYRIDAZINE | | Descriptor: | 2-[4-(N-(3-DIMETHYLAMINOPROPYL)SULPHAMOYL)ANILINO]-, CELL DIVISION PROTEIN KINASE 2 | | Authors: | Byth, K.F, Cooper, N, Culshaw, J.D, Heaton, D.W, Oakes, S.E, Minshull, C.A, Norman, R.A, Pauptit, R.A, Tucker, J.A, Breed, J, Pannifer, A, Rowsell, S, Stanway, J.J, Valentine, A.L, Thomas, A.P. | | Deposit date: | 2003-11-11 | | Release date: | 2004-04-23 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Imidazo[1,2-B]Pyridazines: A Potent and Selective Class of Cyclin-Dependent Kinase Inhibitors
Bioorg.Med.Chem.Lett., 14, 2004
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1UOU
 | | Crystal structure of human thymidine phosphorylase in complex with a small molecule inhibitor | | Descriptor: | 5-CHLORO-6-(1-(2-IMINOPYRROLIDINYL) METHYL) URACIL, THYMIDINE PHOSPHORYLASE | | Authors: | Norman, R.A, Barry, S.T, Bate, M, Breed, J, Colls, J.G, Ernill, R.J, Luke, R.W.A, Minshull, C.A, McAlister, M.S.B, McCall, E.J, McMiken, H.H.J, Paterson, D.S, Timms, D, Tucker, J.A, Pauptit, R.A. | | Deposit date: | 2003-09-23 | | Release date: | 2004-01-22 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Crystal Structure of Human Thymidine Phosphorylase in Complex with a Small Molecule Inhibitor
Structure, 12, 2004
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4F64
 | | Crystal structure of Human Fibroblast Growth Factor Receptor 1 Kinase domain in complex with compound 6 | | Descriptor: | 1,2-ETHANEDIOL, 5-bromo-N~4~-[3-(3-methoxypropyl)-1H-pyrazol-5-yl]-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine, Fibroblast growth factor receptor 1, ... | | Authors: | Norman, R.A, Breed, J, Ogg, D. | | Deposit date: | 2012-05-14 | | Release date: | 2012-06-06 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Protein-Ligand Crystal Structures Can Guide the Design of Selective Inhibitors of the FGFR Tyrosine Kinase.
J.Med.Chem., 55, 2012
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4F63
 | | Crystal structure of Human Fibroblast Growth Factor Receptor 1 Kinase domain in complex with compound 1 | | Descriptor: | 1,2-ETHANEDIOL, 5-bromo-N~4~-(3-methyl-1H-pyrazol-5-yl)-N~2~-[2-(pyridin-3-yl)ethyl]pyrimidine-2,4-diamine, Fibroblast growth factor receptor 1 | | Authors: | Norman, R.A, Breed, J, Ogg, D. | | Deposit date: | 2012-05-14 | | Release date: | 2012-06-06 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Protein-Ligand Crystal Structures Can Guide the Design of Selective Inhibitors of the FGFR Tyrosine Kinase.
J.Med.Chem., 55, 2012
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1DUW
 | | STRUCTURE OF NONAHEME CYTOCHROME C | | Descriptor: | GLYCEROL, HEME C, NONAHEME CYTOCHROME C | | Authors: | Umhau, S, Fritz, G, Diederichs, K, Breed, J, Kroneck, P.M, Welte, W. | | Deposit date: | 2000-01-19 | | Release date: | 2001-03-21 | | Last modified: | 2021-03-03 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Three-dimensional structure of the nonaheme cytochrome c from Desulfovibrio desulfuricans Essex in the Fe(III) state at 1.89 A resolution.
Biochemistry, 40, 2001
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1QZ1
 | | Crystal Structure of the Ig 1-2-3 fragment of NCAM | | Descriptor: | Neural cell adhesion molecule 1, 140 kDa isoform | | Authors: | Soroka, V, Kolkova, K, Kastrup, J.S, Diederichs, K, Breed, J, Kiselyov, V.V, Poulsen, F.M, Larsen, I.K, Welte, W, Berezin, V, Bock, E, Kasper, C. | | Deposit date: | 2003-09-15 | | Release date: | 2003-11-04 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure and interactions of NCAM Ig1-2-3 suggest a novel zipper mechanism for homophilic adhesion
Structure, 11, 2003
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5VRT
 | | Nonheme Iron Replacement in a Biosynthetic Nitric Oxide Reductase Model Performing O2 Reduction to Water: Co-bound FeBMb | | Descriptor: | COBALT (II) ION, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Reed, J, Shi, Y, Zhu, Q, Chakraborty, S, Mirs, E.N, Petrik, I.D, Bhagi-Damodaran, A, Ross, M, Moenne-Loccoz, P, Zhang, Y, Lu, Y. | | Deposit date: | 2017-05-11 | | Release date: | 2017-08-16 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.995 Å) | | Cite: | Manganese and Cobalt in the Nonheme-Metal-Binding Site of a Biosynthetic Model of Heme-Copper Oxidase Superfamily Confer Oxidase Activity through Redox-Inactive Mechanism.
J. Am. Chem. Soc., 139, 2017
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5VNU
 | | Nonheme Iron Replacement in a Biosynthetic Nitric Oxide Reductase Model Performing O2 Reduction to Water: Mn-bound FeBMb | | Descriptor: | MANGANESE (II) ION, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Reed, J, Shi, Y, Zhu, Q, Chakraborty, S, Mirs, E.N, Petrik, I.D, Bhagi-Damodaran, A, Ross, M, Moenne-Loccoz, P, Zhang, Y, Lu, Y. | | Deposit date: | 2017-05-01 | | Release date: | 2017-08-16 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.584 Å) | | Cite: | Manganese and Cobalt in the Nonheme-Metal-Binding Site of a Biosynthetic Model of Heme-Copper Oxidase Superfamily Confer Oxidase Activity through Redox-Inactive Mechanism.
J. Am. Chem. Soc., 139, 2017
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1JEH
 | | CRYSTAL STRUCTURE OF YEAST E3, LIPOAMIDE DEHYDROGENASE | | Descriptor: | DIHYDROLIPOAMIDE DEHYDROGENASE, FLAVIN-ADENINE DINUCLEOTIDE | | Authors: | Toyoda, T, Suzuki, K, Sekigushi, T, Reed, J, Takenaka, A. | | Deposit date: | 2001-06-18 | | Release date: | 2001-07-11 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure of eucaryotic E3, lipoamide dehydrogenase from yeast.
J.Biochem., 123, 1998
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4MXK
 | | X-ray structure of Fe(II)-ZnPIXFeBMb1 | | Descriptor: | FE (II) ION, Myoglobin, PROTOPORPHYRIN IX CONTAINING ZN | | Authors: | Chakraborty, S, Lu, Y, Petrik, I. | | Deposit date: | 2013-09-26 | | Release date: | 2014-02-12 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Spectroscopic and computational study of a nonheme iron nitrosyl center in a biosynthetic model of nitric oxide reductase.
Angew.Chem.Int.Ed.Engl., 53, 2014
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4MXL
 | | X-ray structure of ZnPFeBMb1 | | Descriptor: | Myoglobin, PROTOPORPHYRIN IX CONTAINING ZN | | Authors: | Chakraborty, S, Lu, Y, Petrik, I. | | Deposit date: | 2013-09-26 | | Release date: | 2014-02-12 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Spectroscopic and computational study of a nonheme iron nitrosyl center in a biosynthetic model of nitric oxide reductase.
Angew.Chem.Int.Ed.Engl., 53, 2014
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9F0E
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9EZZ
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7OO7
 | | KRasG12C ligand complex | | Descriptor: | 1-[(6aS)-3-chloro-2-(5-methyl-1H-indazol-4-yl)-5,6,6a,7,9,10-hexahydro-8H-pyrazino[1',2':5,6][1,5]oxazocino[4,3,2-de]quinazolin-8-yl]-2-propen-1-one, CALCIUM ION, GTPase KRas, ... | | Authors: | Phillips, C. | | Deposit date: | 2021-05-26 | | Release date: | 2022-04-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Discovery of AZD4625, a Covalent Allosteric Inhibitor of the Mutant GTPase KRAS G12C .
J.Med.Chem., 65, 2022
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7O70
 | | KRasG12C ligand complex | | Descriptor: | 1-[(4R,7S)-12-chloro-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.0^(2,7).0^(15,19)]nonadeca-1(18),11,13,15(19),16-pentaen-5-en-1-one-yl]prop-2, CALCIUM ION, GTPase KRas, ... | | Authors: | Phillips, C. | | Deposit date: | 2021-04-12 | | Release date: | 2022-04-20 | | Last modified: | 2022-05-25 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | Discovery of AZD4625, a Covalent Allosteric Inhibitor of the Mutant GTPase KRAS G12C .
J.Med.Chem., 65, 2022
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6XLP
 | | Structure of the essential inner membrane lipopolysaccharide-PbgA complex | | Descriptor: | (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2-deoxy-3-O-[(1R,3R)-1,3-dihydroxytetradecyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose-(6-1)-[3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid-(2-6)]1,5-anhydro-2-deoxy-2-{[(1S,3R)-1-hydroxy-3-(pentanoyloxy)undecyl]amino}-4-O-phosphono-D-glucitol, ... | | Authors: | Payandeh, J, Clairefeuille, T. | | Deposit date: | 2020-06-29 | | Release date: | 2020-08-26 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure of the essential inner membrane lipopolysaccharide-PbgA complex.
Nature, 584, 2020
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