4GK2
 
 | | Human EphA3 Kinase domain in complex with ligand 66 | | Descriptor: | 7-(5-hydroxy-2-methylphenyl)-8-(2-methoxyphenyl)-1-methyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione, EPH receptor A3 | | Authors: | Dong, J, Caflisch, A. | | Deposit date: | 2012-08-10 | | Release date: | 2013-01-23 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.195 Å) | | Cite: | Optimization of Inhibitors of the Tyrosine Kinase EphB4. 2. Cellular Potency Improvement and Binding Mode Validation by X-ray Crystallography.
J.Med.Chem., 56, 2013
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3DY7
 | | X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in a complex with ligand and MgATP | | Descriptor: | (5S)-4,5-difluoro-6-[(2-fluoro-4-iodophenyl)imino]-N-(2-hydroxyethoxy)cyclohexa-1,3-diene-1-carboxamide, ADENOSINE-5'-TRIPHOSPHATE, Dual specificity mitogen-activated protein kinase kinase 1, ... | | Authors: | Ohren, J.F, Pavlovsky, A, Zhang, E. | | Deposit date: | 2008-07-25 | | Release date: | 2009-06-16 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Beyond the MEK-pocket: can current MEK kinase inhibitors be utilized to synthesize novel type III NCKIs? Does the MEK-pocket exist in kinases other than MEK?
Bioorg.Med.Chem.Lett., 19, 2009
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3T85
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4GK3
 | | Human EphA3 Kinase domain in complex with ligand 87 | | Descriptor: | 8-butyl-1-methyl-7-(2-methylphenyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione, EPH receptor A3 | | Authors: | Dong, J, Caflisch, A. | | Deposit date: | 2012-08-10 | | Release date: | 2013-01-23 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.898 Å) | | Cite: | Optimization of Inhibitors of the Tyrosine Kinase EphB4. 2. Cellular Potency Improvement and Binding Mode Validation by X-ray Crystallography.
J.Med.Chem., 56, 2013
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4LK5
 | | Crystal structure of a enoyl-CoA hydratase from Mycobacterium avium subsp. paratuberculosis K-10 | | Descriptor: | enoyl-CoA hydratase | | Authors: | Kumaran, D, Chamala, S, Evans, B, Foti, R, Gizzi, A, Hillerich, B, Kar, A, Lafleur, J, Seidel, R, Villigas, G, Zencheck, W, Al Obaidi, N, Almo, S.C, Swaminathan, S, New York Structural Genomics Research Consortium (NYSGRC) | | Deposit date: | 2013-07-06 | | Release date: | 2013-07-24 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structure of a enoyl-CoA hydratase from Mycobacterium avium subsp. paratuberculosis K-10
To be Published
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1QPU
 | | SOLUTION STRUCTURE OF OXIDIZED ESCHERICHIA COLI CYTOCHROME B562 | | Descriptor: | CYTOCHROME B562, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Arnesano, F, Banci, L, Bertini, I, Faraone-Mennella, J, Rosato, A, Barker, P.D, Fersht, A.R. | | Deposit date: | 1999-05-30 | | Release date: | 1999-06-02 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | The solution structure of oxidized Escherichia coli cytochrome b562.
Biochemistry, 38, 1999
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2O2F
 | | Solution structure of the anti-apoptotic protein Bcl-2 in complex with an acyl-sulfonamide-based ligand | | Descriptor: | 4-(4-BENZYL-4-METHOXYPIPERIDIN-1-YL)-N-[(4-{[1,1-DIMETHYL-2-(PHENYLTHIO)ETHYL]AMINO}-3-NITROPHENYL)SULFONYL]BENZAMIDE, Apoptosis regulator Bcl-2 | | Authors: | Bruncko, M, Oost, T.K, Belli, B.A, Ding, H, Joseph, M.K, Kunzer, A, Martineau, D, McClellan, W.J, Mitten, M, Ng, S.C, Nimmer, P.M, Oltersdorf, T, Park, C.M, Petros, A.M, Shoemaker, A.R, Song, X, Wang, X, Wendt, M.D, Zhang, H, Fesik, S.W, Rosenberg, S.H, Elmore, S.W. | | Deposit date: | 2006-11-29 | | Release date: | 2007-02-27 | | Last modified: | 2023-12-27 | | Method: | SOLUTION NMR | | Cite: | Studies Leading to Potent, Dual Inhibitors of Bcl-2 and Bcl-xL.
J.Med.Chem., 50, 2007
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2ACO
 | | Xray structure of Blc dimer in complex with vaccenic acid | | Descriptor: | Outer membrane lipoprotein blc, VACCENIC ACID | | Authors: | Campanacci, V, Bishop, R.E, Reese, L, Blangy, S, Tegoni, M, Cambillau, C. | | Deposit date: | 2005-07-19 | | Release date: | 2006-08-01 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The membrane bound bacterial lipocalin Blc is a functional dimer with binding preference for lysophospholipids.
Febs Lett., 580, 2006
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2KV4
 | | EGF | | Descriptor: | Epidermal growth factor | | Authors: | Huang, H.W, Mohan, S.K, Yu, C. | | Deposit date: | 2010-03-08 | | Release date: | 2011-02-23 | | Last modified: | 2024-10-16 | | Method: | SOLUTION NMR | | Cite: | The NMR solution structure of human epidermal growth factor (hEGF) at physiological pH and its interactions with suramin
Biochem.Biophys.Res.Commun., 402, 2010
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5D4C
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4EL8
 | | The unliganded structure of C.bescii CelA GH48 module | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, Glycoside hydrolase family 48, ... | | Authors: | Alahuhta, P.M, Lunin, V.V. | | Deposit date: | 2012-04-10 | | Release date: | 2013-03-20 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Revealing nature's cellulase diversity: the digestion mechanism of Caldicellulosiruptor bescii CelA.
Science, 342, 2013
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2A5C
 | | Structure of Avidin in complex with the ligand 8-oxodeoxyadenosine | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 8-OXODEOXYADENOSINE, Avidin | | Authors: | Conners, R, Hooley, E, Thomas, S, Brady, R.L. | | Deposit date: | 2005-06-30 | | Release date: | 2006-05-23 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Recognition of oxidatively modified bases within the biotin-binding site of avidin.
J.Mol.Biol., 357, 2006
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4HGV
 | | Crystal structure of a fumarate hydratase | | Descriptor: | Fumarate hydratase class II, SULFATE ION | | Authors: | Eswaramoorthy, S, Evans, B, Foti, R, Gizzi, A, Hillerich, B, Kar, A, Lafleur, J, Seidel, R, Villigas, G, Zencheck, W, Almo, S.C, Swaminathan, S, New York Structural Genomics Research Consortium (NYSGRC) | | Deposit date: | 2012-10-08 | | Release date: | 2012-10-31 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Crystal structure of a fumarate hydratase
To be Published
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2O21
 | | Solution structure of the anti-apoptotic protein Bcl-2 in complex with an acyl-sulfonamide-based ligand | | Descriptor: | 3-NITRO-N-{4-[2-(2-PHENYLETHYL)-1,3-BENZOTHIAZOL-5-YL]BENZOYL}-4-{[2-(PHENYLSULFANYL)ETHYL]AMINO}BENZENESULFONAMIDE, Apoptosis regulator Bcl-2 | | Authors: | Bruncko, M, Oost, T.K, Belli, B.A, Ding, H, Joseph, M.K, Kunzer, A, Martineau, D, McClellan, W.J, Mitten, M, Ng, S.C, Nimmer, P.M, Oltersdorf, T, Park, C.M, Petros, A.M, Shoemaker, A.R, Song, X, Wang, X, Wendt, M.D, Zhang, H, Fesik, S.W, Rosenberg, S.H, Elmore, S.W. | | Deposit date: | 2006-11-29 | | Release date: | 2007-02-27 | | Last modified: | 2023-12-27 | | Method: | SOLUTION NMR | | Cite: | Studies Leading to Potent, Dual Inhibitors of Bcl-2 and Bcl-xL.
J.Med.Chem., 50, 2007
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4EU3
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4O99
 | | Crystal structure of Beta-ketothiolase (PhaA) from Ralstonia eutropha H16 | | Descriptor: | Acetyl-CoA acetyltransferase, GLYCEROL | | Authors: | Kim, E.J, Kim, J, Kim, S, Kim, K.J. | | Deposit date: | 2014-01-02 | | Release date: | 2014-12-17 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Crystal structure and biochemical characterization of PhaA from Ralstonia eutropha, a polyhydroxyalkanoate-producing bacterium.
Biochem.Biophys.Res.Commun., 452, 2014
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3WZD
 | | KDR in complex with ligand lenvatinib | | Descriptor: | 1,2-ETHANEDIOL, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 4-{3-chloro-4-[(cyclopropylcarbamoyl)amino]phenoxy}-7-methoxyquinoline-6-carboxamide, ... | | Authors: | Okamoto, K, Ikemori_Kawada, M, Inoue, A, Matsui, J. | | Deposit date: | 2014-09-24 | | Release date: | 2015-05-27 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Distinct binding mode of multikinase inhibitor lenvatinib revealed by biochemical characterization.
ACS MED.CHEM.LETT., 6, 2015
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2E7E
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4IRF
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1XZC
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1OSV
 | | STRUCTURAL BASIS FOR BILE ACID BINDING AND ACTIVATION OF THE NUCLEAR RECEPTOR FXR | | Descriptor: | 6-ETHYL-CHENODEOXYCHOLIC ACID, Bile acid receptor, Nuclear receptor coactivator 2 | | Authors: | Mi, L.Z, Devarakonda, S, Harp, J.M, Han, Q, Pellicciari, R, Willson, T.M, Khorasanizadeh, S, Rastinejad, F. | | Deposit date: | 2003-03-20 | | Release date: | 2004-03-23 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural Basis for Bile Acid Binding and Activation of the Nuclear Receptor FXR
Mol.Cell, 11, 2003
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3ZFK
 | | N-terminal truncated Nuclease Domain of Colicin E7 | | Descriptor: | ACETATE ION, CHLORIDE ION, COLICIN-E7, ... | | Authors: | Toth, E, Czene, A, Gyurcsik, B, Otten, H, Poulsen, J.-C.N, Larsen, S, Christensen, H.E.M, Nagata, K. | | Deposit date: | 2012-12-11 | | Release date: | 2013-12-18 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | A New Insight Into the Zinc-Dependent DNA-Cleavage by the Colicin E7 Nuclease: A Crystallographic and Computational Study.
Metallomics, 6, 2014
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4R0D
 | | Crystal structure of a eukaryotic group II intron lariat | | Descriptor: | GROUP IIB INTRON LARIAT, IRIDIUM HEXAMMINE ION, LIGATED EXONS, ... | | Authors: | Robart, A.R, Chan, R.T, Peters, J.K, Rajashankar, K.R, Toor, N. | | Deposit date: | 2014-07-30 | | Release date: | 2014-10-01 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3.676 Å) | | Cite: | Crystal structure of a eukaryotic group II intron lariat.
Nature, 514, 2014
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1M6W
 | | Binary complex of Human glutathione-dependent formaldehyde dehydrogenase and 12-Hydroxydodecanoic acid | | Descriptor: | 12-HYDROXYDODECANOIC ACID, Glutathione-dependent formaldehyde dehydrogenase, PHOSPHATE ION, ... | | Authors: | Sanghani, P.C, Robinson, H, Bosron, W.F, Hurley, T.D. | | Deposit date: | 2002-07-17 | | Release date: | 2002-07-26 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Human glutathione-dependent formaldehyde dehydrogenase. Structures of apo, binary, and inhibitory ternary complexes.
Biochemistry, 41, 2002
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3BHY
 | | Crystal structure of human death associated protein kinase 3 (DAPK3) in complex with a beta-carboline ligand | | Descriptor: | (4R)-7,8-dichloro-1',9-dimethyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile, CHLORIDE ION, Death-associated protein kinase 3 | | Authors: | Filippakopoulos, P, Rellos, P, Eswaran, J, Fedorov, O, Berridge, G, Niesen, F, Bracher, F, Huber, K, Pike, A.C.W, Roos, A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2007-11-29 | | Release date: | 2007-12-25 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | 7,8-dichloro-1-oxo-beta-carbolines as a versatile scaffold for the development of potent and selective kinase inhibitors with unusual binding modes.
J.Med.Chem., 55, 2012
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