4MF0
 
 | | ITK kinase domain in complex with benzothiazole inhibitor compound 12a (1S,2S)-2-{4-[(DIMETHYLAMINO)METHYL]PHENYL}-N-[6-(PYRIDIN-3-YL)-1,3-BENZOTHIAZOL-2-YL]CYCLOPROPANECARBOXAMIDE (12a) | | Descriptor: | (1S,2S)-2-{4-[(dimethylamino)methyl]phenyl}-N-[6-(pyridin-3-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide, Tyrosine-protein kinase ITK/TSK | | Authors: | Eigenbrot, C, Shia, S. | | Deposit date: | 2013-08-27 | | Release date: | 2013-11-13 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.67 Å) | | Cite: | Structure-based design and synthesis of potent benzothiazole inhibitors of interleukin-2 inducible T cell kinase (ITK).
Bioorg.Med.Chem.Lett., 23, 2013
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8V15
 | | Human SIRT3 bound to p53-AMC peptide, Carba-NAD, and Honokiol | | Descriptor: | (1P)-3',5-di(prop-2-en-1-yl)[1,1'-biphenyl]-2,4'-diol, CARBA-NICOTINAMIDE-ADENINE-DINUCLEOTIDE, GLN-PRO-LYS-FDL, ... | | Authors: | Chakrabarti, R, Ghosh, A, Guan, X, Upadhyay, A, Dumpati, R.K, Munshi, S, Roy, S, Chall, S, Rahnamoun, A, Reverdy, C, Errasti, G, Delacroix, T. | | Deposit date: | 2023-11-19 | | Release date: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Computationally Driven Discovery and Characterization of SIRT3 Activating Compounds that Fully Recover Catalytic Activity under NAD+ Depletion
biorxiv, 2023
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8V2N
 | | Human SIRT3 co-crystallized with ligands, including p53-AMC peptide and Carba-NAD | | Descriptor: | CARBA-NICOTINAMIDE-ADENINE-DINUCLEOTIDE, GLN-PRO-LYS-FDL, NAD-dependent protein deacetylase sirtuin-3, ... | | Authors: | Chakrabarti, R, Ghosh, A, Guan, X, Upadhyay, A, Dumpati, R.K, Munshi, S, Roy, S, Chall, S, Rahnamoun, A, Reverdy, C, Errasti, G, Delacroix, T. | | Deposit date: | 2023-11-23 | | Release date: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Computationally Driven Discovery and Characterization of SIRT3 Activating Compounds that Fully Recover Catalytic Activity under NAD+ Depletion
biorxiv, 2023
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1BA5
 | | DNA-BINDING DOMAIN OF HUMAN TELOMERIC PROTEIN, HTRF1, NMR, 18 STRUCTURES | | Descriptor: | HTRF1 | | Authors: | Nishikawa, T, Nagadoi, A, Yoshimura, S, Aimoto, S, Nishimura, Y. | | Deposit date: | 1998-04-22 | | Release date: | 1999-04-27 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Solution structure of the DNA-binding domain of human telomeric protein, hTRF1.
Structure, 6, 1998
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5D48
 | | Crystal Structure of FABP4 in complex with 3-{5-cyclopropyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-(propan-2-yloxy) phenyl]-1H-indol-1-yl}propanoic acid | | Descriptor: | 3-{5-cyclopropyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-(propan-2-yloxy)phenyl]-1H-indol-1-yl}propanoic acid, Fatty acid-binding protein, adipocyte, ... | | Authors: | Tagami, U, Takahashi, K, Igarashi, S, Ejima, C, Yoshida, T, Takeshita, S, Miyanaga, W, Sugiki, M, Tokumasu, M, Hatanaka, T, Kashiwagi, T, Ishikawa, K, Miyano, H, Mizukoshi, T. | | Deposit date: | 2015-08-07 | | Release date: | 2016-06-22 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Interaction Analysis of FABP4 Inhibitors by X-ray Crystallography and Fragment Molecular Orbital Analysis
Acs Med.Chem.Lett., 7, 2016
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3CV9
 | | Crystal structure of vitamin D hydroxylase cytochrome P450 105A1 (R73A/R84A mutant) in complex with 1alpha,25-dihydroxyvitamin D3 | | Descriptor: | 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANE-1,3-DIOL, Cytochrome P450-SU1, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Hayashi, K, Sugimoto, H, Shinkyo, R, Yamada, M, Ikeda, S, Ikushiro, S, Kamakura, M, Shiro, Y, Sakaki, T. | | Deposit date: | 2008-04-18 | | Release date: | 2008-11-04 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure-based design of a highly active vitamin D hydroxylase from Streptomyces griseolus CYP105A1
Biochemistry, 47, 2008
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3CV8
 | | Crystal structure of vitamin D hydroxylase cytochrome P450 105A1 (R84F mutant) | | Descriptor: | Cytochrome P450-SU1, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Hayashi, K, Sugimoto, H, Shinkyo, R, Yamada, M, Ikeda, S, Ikushiro, S, Kamakura, M, Shiro, Y, Sakaki, T. | | Deposit date: | 2008-04-18 | | Release date: | 2008-11-04 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-based design of a highly active vitamin D hydroxylase from Streptomyces griseolus CYP105A1
Biochemistry, 47, 2008
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5D45
 | | Crystal Structure of FABP4 in complex with 3-(5-cyclopropyl-2,3-diphenyl-1H-indol-1-yl)propanoic acid | | Descriptor: | 3-(5-cyclopropyl-2,3-diphenyl-1H-indol-1-yl)propanoic acid, Fatty acid-binding protein, adipocyte | | Authors: | Tagami, U, Takahashi, K, Igarashi, S, Ejima, C, Yoshida, T, Takeshita, S, Miyanaga, W, Sugiki, M, Tokumasu, M, Hatanaka, T, Kashiwagi, T, Ishikawa, K, Miyano, H, Mizukoshi, T. | | Deposit date: | 2015-08-07 | | Release date: | 2016-06-22 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Interaction Analysis of FABP4 Inhibitors by X-ray Crystallography and Fragment Molecular Orbital Analysis
Acs Med.Chem.Lett., 7, 2016
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5D47
 | | Crystal Structure of FABP4 in complex with 3-[5-cyclopropyl-3-(3-methoxypyridin-4-yl)-2-phenyl-1H-indol-1-yl] propanoic acid | | Descriptor: | 3-[5-cyclopropyl-3-(3-methoxypyridin-4-yl)-2-phenyl-1H-indol-1-yl]propanoic acid, Fatty acid-binding protein, adipocyte | | Authors: | Tagami, U, Takahashi, K, Igarashi, S, Ejima, C, Yoshida, T, Takeshita, S, Miyanaga, W, Sugiki, M, Tokumasu, M, Hatanaka, T, Kashiwagi, T, Ishikawa, K, Miyano, H, Mizukoshi, T. | | Deposit date: | 2015-08-07 | | Release date: | 2016-06-22 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Interaction Analysis of FABP4 Inhibitors by X-ray Crystallography and Fragment Molecular Orbital Analysis
Acs Med.Chem.Lett., 7, 2016
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5D4A
 | | Crystal Structure of FABP4 in complex with 3-(2-phenyl-1H-indol-1-yl)propanoic acid | | Descriptor: | 3-(2-phenyl-1H-indol-1-yl)propanoic acid, Fatty acid-binding protein, adipocyte | | Authors: | Tagami, U, Takahashi, K, Igarashi, S, Ejima, C, Yoshida, T, Takeshita, S, Miyanaga, W, Sugiki, M, Tokumasu, M, Hatanaka, T, Kashiwagi, T, Ishikawa, K, Miyano, H, Mizukoshi, T. | | Deposit date: | 2015-08-07 | | Release date: | 2016-06-22 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Interaction Analysis of FABP4 Inhibitors by X-ray Crystallography and Fragment Molecular Orbital Analysis
Acs Med.Chem.Lett., 7, 2016
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1BZA
 | | BETA-LACTAMASE TOHO-1 FROM ESCHERICHIA COLI TUH12191 | | Descriptor: | BETA-LACTAMASE, SULFATE ION | | Authors: | Ibuka, A, Taguchi, A, Ishiguro, M, Fushinobu, S, Ishii, Y, Kamitori, S, Okuyama, K, Yamaguchi, K, Konno, M, Matsuzawa, H. | | Deposit date: | 1998-10-28 | | Release date: | 1999-04-27 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of the E166A mutant of extended-spectrum beta-lactamase Toho-1 at 1.8 A resolution.
J.Mol.Biol., 285, 1999
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6KXE
 | | The ishigamide ketosynthase/chain length factor | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Ketosynthase, ... | | Authors: | Du, D, Katsuyama, Y, Horiuchi, M, Fushinobu, S, Chen, A, Davis, T, Burkart, M, Ohnishi, Y. | | Deposit date: | 2019-09-10 | | Release date: | 2020-05-06 | | Last modified: | 2020-07-08 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Structural basis for selectivity in a highly reducing type II polyketide synthase.
Nat.Chem.Biol., 16, 2020
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6KXF
 | | The ishigamide ketosynthase/chain length factor | | Descriptor: | ACP, Ketosynthase, [(3~{R})-2,2-dimethyl-4-[[3-[2-[[(~{E})-oct-2-enoyl]amino]ethylamino]-3-oxidanylidene-propyl]amino]-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate | | Authors: | Du, D, Katsuyama, Y, Horiuchi, M, Fushinobu, S, Chen, A, Davis, T, Burkart, M, Ohnishi, Y. | | Deposit date: | 2019-09-10 | | Release date: | 2020-05-06 | | Last modified: | 2020-07-08 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Structural basis for selectivity in a highly reducing type II polyketide synthase.
Nat.Chem.Biol., 16, 2020
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6KXD
 | | The ishigamide ketosynthase/chain length factor | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Ketosynthase, ... | | Authors: | Du, D, Katsuyama, Y, Horiuchi, M, Fushinobu, S, Chen, A, Davis, T, Burkart, M, Ohnishi, Y. | | Deposit date: | 2019-09-10 | | Release date: | 2020-05-06 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural basis for selectivity in a highly reducing type II polyketide synthase.
Nat.Chem.Biol., 16, 2020
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1WK0
 | | Solution structure of Fibronectin type III domain derived from human KIAA0970 protein | | Descriptor: | KIAA0970 protein | | Authors: | Kobayashi, N, Koshiba, S, Inoue, M, Hayashi, F, Kigawa, T, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | Deposit date: | 2004-05-29 | | Release date: | 2004-11-29 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | Solution structure of Fibronectin type III domain derived from human KIAA0970 protein
To be Published
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1WJI
 | | Solution Structure of the UBA Domain of Human Tudor Domain Containing Protein 3 | | Descriptor: | Tudor domain containing protein 3 | | Authors: | Kamatari, Y.O, Tochio, N, Nakanishi, T, Miyamoto, K, Li, H, Kobayashi, N, Tomizawa, T, Koshiba, S, Inoue, M, Kigawa, T, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | Deposit date: | 2004-05-29 | | Release date: | 2004-11-29 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | Solution Structure of the UBA Domain of Human Tudor Domain Containing Protein 3
To be Published
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2FHK
 | | Crystal structure of formylmethanofuran: tetrahydromethanopterin formyltransferase in complex with its coenzymes | | Descriptor: | Formylmethanofuran--tetrahydromethanopterin formyltransferase, N-[4,5,7-TRICARBOXYHEPTANOYL]-L-GAMMA-GLUTAMYL-N-{2-[4-({5-[(FORMYLAMINO)METHYL]-3-FURYL}METHOXY)PHENYL]ETHYL}-D-GLUTAMINE, POTASSIUM ION | | Authors: | Acharya, P, Warkentin, E, Thauer, R.K, Shima, S, Ermler, U. | | Deposit date: | 2005-12-25 | | Release date: | 2006-03-07 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The structure of formylmethanofuran: tetrahydromethanopterin formyltransferase in complex with its coenzymes
J.Mol.Biol., 357, 2006
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1VD2
 | | Solution Structure of the PB1 domain of PKCiota | | Descriptor: | Protein kinase C, iota type | | Authors: | Hirano, Y, Yoshinaga, S, Yokochi, M, Ogura, K, Noda, Y, Sumimoto, H, Inagaki, F. | | Deposit date: | 2004-03-18 | | Release date: | 2004-09-14 | | Last modified: | 2023-12-27 | | Method: | SOLUTION NMR | | Cite: | Solution structure of atypical protein kinase C PB1 domain and its mode of interaction with ZIP/p62 and MEK5
J.Biol.Chem., 279, 2004
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5B1A
 | | Bovine heart cytochrome c oxidase in the fully oxidized state at 1.5 angstrom resolution | | Descriptor: | (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(STEAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14-TETRAENOATE, (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE, ... | | Authors: | Yano, N, Muramoto, K, Shimada, A, Takemura, S, Baba, J, Fujisawa, H, Mochizuki, M, Shinzawa-Itoh, K, Yamashita, E, Tsukihara, T, Yoshikawa, S. | | Deposit date: | 2015-12-01 | | Release date: | 2016-09-14 | | Last modified: | 2020-02-26 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | The Mg2+-containing Water Cluster of Mammalian Cytochrome c Oxidase Collects Four Pumping Proton Equivalents in Each Catalytic Cycle.
J.Biol.Chem., 291, 2016
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4EG6
 | | Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor Chem 1325 | | Descriptor: | 4-{4-[(1H-benzimidazol-2-ylmethyl)amino]-6-(2-chloro-4-methoxyphenoxy)pyrimidin-2-yl}piperazin-2-one, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Koh, C.Y, Kim, J.E, Shibata, S, Fan, E, Verlinde, C.L.M.J, Hol, W.G.J. | | Deposit date: | 2012-03-30 | | Release date: | 2012-09-12 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.901 Å) | | Cite: | Distinct States of Methionyl-tRNA Synthetase Indicate Inhibitor Binding by Conformational Selection.
Structure, 20, 2012
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5B1B
 | | Bovine heart cytochrome c oxidase in the fully reduced state at 1.6 angstrom resolution | | Descriptor: | (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(STEAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14-TETRAENOATE, (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE, ... | | Authors: | Yano, N, Muramoto, K, Shimada, A, Takemura, S, Baba, J, Fujisawa, H, Mochizuki, M, Shinzawa-Itoh, K, Yamashita, E, Tsukihara, T, Yoshikawa, S. | | Deposit date: | 2015-12-01 | | Release date: | 2016-09-14 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | The Mg2+-containing Water Cluster of Mammalian Cytochrome c Oxidase Collects Four Pumping Proton Equivalents in Each Catalytic Cycle.
J.Biol.Chem., 291, 2016
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1M5H
 | | Formylmethanofuran:tetrahydromethanopterin formyltransferase from Archaeoglobus fulgidus | | Descriptor: | Formylmethanofuran--tetrahydromethanopterin formyltransferase, POTASSIUM ION | | Authors: | Mamat, B, Roth, A, Grimm, C, Ermler, U, Tziatzios, C, Schubert, D, Thauer, R.K, Shima, S. | | Deposit date: | 2002-07-09 | | Release date: | 2002-07-26 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structures and enzymatic properties of three formyltransferases from archaea: environmental adaptation and evolutionary relationship.
Protein Sci., 11, 2002
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5EF9
 | | Structure of Influenza B Lee PB2 cap-binding domain | | Descriptor: | Polymerase basic protein 2 | | Authors: | Ma, X, Shia, S. | | Deposit date: | 2015-10-23 | | Release date: | 2015-11-18 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Molecular Basis of mRNA Cap Recognition by Influenza B Polymerase PB2 Subunit.
J.Biol.Chem., 291, 2016
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5EFA
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5EFC
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