6OHD
 
 | | P38 in complex with T-3220137 | | Descriptor: | 3-(3-tert-butyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-6-yl)-4-methyl-N-(1,2-oxazol-3-yl)benzamide, Mitogen-activated protein kinase 14 | | Authors: | Lane, W, Saikatendu, K. | | Deposit date: | 2019-04-05 | | Release date: | 2019-11-20 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure-Based Design, Synthesis, and Biological Evaluation of Imidazo[4,5-b]Pyridin-2-one-Based p38 MAP Kinase Inhibitors: Part 2.
Chemmedchem, 14, 2019
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6P5P
 | | Discovery of a Novel, Highly Potent, and Selective Thieno[3,2-d]pyrimidinone-Based Cdc7 inhibitor with a Quinuclidine Moiety (TAK-931) as an Orally Active Investigational Anti-Tumor Agent | | Descriptor: | 2-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)thieno[3,2-d]pyrimidin-4(3H)-one, Rho-associated protein kinase 2 | | Authors: | Hoffman, I.D, Skene, R.J. | | Deposit date: | 2019-05-30 | | Release date: | 2020-01-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Discovery of a Novel, Highly Potent, and Selective Thieno[3,2-d]pyrimidinone-Based Cdc7 Inhibitor with a Quinuclidine Moiety (TAK-931) as an Orally Active Investigational Antitumor Agent.
J.Med.Chem., 63, 2020
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6P5M
 | | Discovery of a Novel, Highly Potent, and Selective Thieno[3,2-d]pyrimidinone-Based Cdc7 inhibitor with a Quinuclidine Moiety (TAK-931) as an Orally Active Investigational Anti-Tumor Agent | | Descriptor: | 6-(5-methyl-1H-pyrazol-4-yl)-2-[(pyrrolidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4(3H)-one, Rho-associated protein kinase 2 | | Authors: | Hoffman, I.D, Skene, R.J. | | Deposit date: | 2019-05-30 | | Release date: | 2020-01-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Discovery of a Novel, Highly Potent, and Selective Thieno[3,2-d]pyrimidinone-Based Cdc7 Inhibitor with a Quinuclidine Moiety (TAK-931) as an Orally Active Investigational Antitumor Agent.
J.Med.Chem., 63, 2020
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7Y44
 | | Re-refinement of damage free X-ray structure of bovine cytochrome c oxidase at 1.9 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: | Tsukihara, T, Hirata, K, Ago, H. | | Deposit date: | 2022-06-14 | | Release date: | 2022-07-20 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Determination of damage-free crystal structure of an X-ray-sensitive protein using an XFEL.
Nat.Methods, 11, 2014
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1QS4
 | | Core domain of HIV-1 integrase complexed with Mg++ and 1-(5-chloroindol-3-yl)-3-hydroxy-3-(2H-tetrazol-5-yl)-propenone | | Descriptor: | 1-(5-CHLOROINDOL-3-YL)-3-HYDROXY-3-(2H-TETRAZOL-5-YL)-PROPENONE, MAGNESIUM ION, PROTEIN (HIV-1 INTEGRASE (E.C.2.7.7.49)) | | Authors: | Goldgur, Y, Craigie, R, Fujiwara, T, Yoshinaga, T, Davies, D.R. | | Deposit date: | 1999-06-25 | | Release date: | 1999-11-17 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure of the HIV-1 integrase catalytic domain complexed with an inhibitor: a platform for antiviral drug design.
Proc.Natl.Acad.Sci.USA, 96, 1999
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7XZK
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7ACP
 | | Serial synchrotron structure of dehaloperoxidase B | | Descriptor: | Dehaloperoxidase B, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION | | Authors: | Moreno Chicano, T, Ebrahim, A.E, Axford, D.A, Sherrell, D.A, Worrall, J.W, Strange, R.W, Owen, R.L, Hough, M.A. | | Deposit date: | 2020-09-11 | | Release date: | 2021-10-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | SFX structure of dehaloperoxidase B in the ferric form
to be published
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7ADQ
 | | Serial Laue crystallography structure of dehaloperoxidase B from Amphitrite ornata | | Descriptor: | Dehaloperoxidase B, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION | | Authors: | Moreno-Chicano, T.M, Ebrahim, A.E, Srajer, V, Henning, R.W, Doak, B.C, Trebbin, M, Monteiro, D.C.F, Hough, M.A. | | Deposit date: | 2020-09-15 | | Release date: | 2021-11-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Complementarity of neutron, XFEL and synchrotron crystallography for defining the structures of metalloenzymes at room temperature.
Iucrj, 9, 2022
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7JOR
 | | Neutron structure of ferric Dehaloperoxidase B | | Descriptor: | 2-(2-METHOXYETHOXY)ETHANOL, Dehaloperoxidase B, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Carey, L.M, Ghiladi, R.A, Meilleur, F, Myles, D.A.A. | | Deposit date: | 2020-08-07 | | Release date: | 2021-09-08 | | Last modified: | 2024-04-03 | | Method: | NEUTRON DIFFRACTION (2.05 Å) | | Cite: | Complementarity of neutron, XFEL and synchrotron crystallography for defining the structures of metalloenzymes at room temperature.
Iucrj, 9, 2022
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1WVP
 | | Structure of chemically modified myoglobin with distal N-tetrazolyl-histidine E7(64) | | Descriptor: | Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION | | Authors: | Makino, M, Sugimoto, H, Kamiya, N, Shiro, Y, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | Deposit date: | 2004-12-23 | | Release date: | 2005-01-18 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Heme environmental structure of a novel artificial myoglobin with a closed heme pocket: site-specific chemical modification producing distal N-tetrazolylhistidine E7 by cyanogen bromide and azide ion
J.Am.Chem.Soc., 113, 1991
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7KCU
 | | Joint neutron/X-ray structure of Oxyferrous Dehaloperoxidase B | | Descriptor: | Dehaloperoxidase B, OXYGEN MOLECULE, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Carey, L.M, Ghiladi, R.A, Meilleur, F, Myles, D. | | Deposit date: | 2020-10-07 | | Release date: | 2021-10-13 | | Last modified: | 2023-10-25 | | Method: | NEUTRON DIFFRACTION (2.2 Å), X-RAY DIFFRACTION | | Cite: | Complementarity of neutron, XFEL and synchrotron crystallography for defining the structures of metalloenzymes at room temperature.
Iucrj, 9, 2022
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7KFM
 | | Room temperature oxyferrous Dehaloperoxidase B | | Descriptor: | 2-(2-METHOXYETHOXY)ETHANOL, Dehaloperoxidase B, OXYGEN MOLECULE, ... | | Authors: | Carey, L.M, Ghiladi, R.A. | | Deposit date: | 2020-10-14 | | Release date: | 2021-10-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Complementarity of neutron, XFEL and synchrotron crystallography for defining the structures of metalloenzymes at room temperature.
Iucrj, 9, 2022
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1LWF
 | | CRYSTAL STRUCTURE OF A MUTANT HIV-1 REVERSE TRANSCRIPTASE (RTMQ+M184V: M41L/D67N/K70R/M184V/T215Y) IN COMPLEX WITH NEVIRAPINE | | Descriptor: | 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, HIV-1 REVERSE TRANSCRIPTASE | | Authors: | Ren, J, Chamberlain, P.P, Nichols, C.E, Douglas, L, Stuart, D.I, Stammers, D.K. | | Deposit date: | 2002-05-31 | | Release date: | 2002-10-30 | | Last modified: | 2021-11-10 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal structures of Zidovudine- or Lamivudine-resistant human immunodeficiency virus type 1 reverse transcriptases containing mutations at codons 41, 184, and 215.
J.Virol., 76, 2002
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1LW0
 | | CRYSTAL STRUCTURE OF T215Y MUTANT HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH NEVIRAPINE | | Descriptor: | 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, HIV-1 REVERSE TRANSCRIPTASE, PHOSPHATE ION | | Authors: | Ren, J, Chamberlain, P.P, Nichols, C.E, Douglas, L, Stuart, D.I, Stammers, D.K. | | Deposit date: | 2002-05-30 | | Release date: | 2002-10-30 | | Last modified: | 2021-11-10 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal structures of Zidovudine- or Lamivudine-resistant human immunodeficiency virus type 1 reverse transcriptases containing mutations at codons 41, 184, and 215.
J.Virol., 76, 2002
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1EP4
 | | Crystal structure of HIV-1 reverse transcriptase in complex with S-1153 | | Descriptor: | 5-(3,5-DICHLOROPHENYL)THIO-4-ISOPROPYL-1-(PYRIDIN-4-YL-METHYL)-1H-IMIDAZOL-2-YL-METHYL CARBAMATE, HIV-1 REVERSE TRANSCRIPTASE | | Authors: | Ren, J, Nichols, C, Bird, L.E, Fujiwara, T, Suginoto, H, Stuart, D.I, Stammers, D.K. | | Deposit date: | 2000-03-27 | | Release date: | 2000-09-27 | | Last modified: | 2014-11-12 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Binding of the second generation non-nucleoside inhibitor S-1153 to HIV-1 reverse transcriptase involves extensive main chain hydrogen bonding.
J.Biol.Chem., 275, 2000
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6L1A
 | | Crystal Structure of P450BM3 with N-enanthoyl-L-prolyl-L-phenylalanine | | Descriptor: | (2S)-2-[[(2S)-1-heptanoylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, DIMETHYL SULFOXIDE, ... | | Authors: | Shoji, O, Yonemura, K. | | Deposit date: | 2019-09-28 | | Release date: | 2020-09-30 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Systematic Evolution of Decoy Molecules for the Highly Efficient Hydroxylation of Benzene and Small Alkanes Catalyzed by Wild-Type Cytochrome P450BM3
Acs Catalysis, 10, 2020
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6L1B
 | | Crystal Structure of P450BM3 with N-(3-cyclopentylpropanoyl)-L-pipecolyl-L-phenylalanine | | Descriptor: | (2S)-2-[[(2S)-1-(3-cyclopentylpropanoyl)piperidin-2-yl]carbonylamino]-3-phenyl-propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, DIMETHYL SULFOXIDE, ... | | Authors: | Shoji, O, Yonemura, K. | | Deposit date: | 2019-09-28 | | Release date: | 2020-09-30 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Systematic Evolution of Decoy Molecules for the Highly Efficient Hydroxylation of Benzene and Small Alkanes Catalyzed by Wild-Type Cytochrome P450BM3
Acs Catalysis, 10, 2020
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6M95
 | | Structure-based Design, Synthesis, and Biological Evaluation of Imidazo[4,5-b]pyridine-2-one based p38 MAP Kinase Inhibitors by scaffold hopping: compound 1 | | Descriptor: | (4-benzylpiperidin-1-yl)[2-methoxy-4-(methylsulfanyl)phenyl]methanone, Mitogen-activated protein kinase 14 | | Authors: | Lane, W, Okada, K. | | Deposit date: | 2018-08-22 | | Release date: | 2019-04-17 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-Based Design, Synthesis, and Biological Evaluation of Imidazo[4,5-b]pyridin-2-one-Based p38 MAP Kinase Inhibitors: Part 1.
Chemmedchem, 14, 2019
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6M9L
 | | Structure-based Design, Synthesis, and Biological Evaluation of Imidazo[4,5-b]pyridine-2-one based p38 MAP Kinase Inhibitors by scaffold hopping - compound 10 | | Descriptor: | 3-benzyl-6-[(2,4-difluorophenyl)amino]-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one, Mitogen-activated protein kinase 14 | | Authors: | Lane, W, Okada, K. | | Deposit date: | 2018-08-23 | | Release date: | 2019-04-17 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Structure-Based Design, Synthesis, and Biological Evaluation of Imidazo[4,5-b]pyridin-2-one-Based p38 MAP Kinase Inhibitors: Part 1.
Chemmedchem, 14, 2019
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6K3Q
 | | Crystal Structure of P450BM3 with N-(3-cyclohexylpropanoyl)-L-prolyl-L-phenylalanine | | Descriptor: | (2S)-2-[[(2S)-1-(3-cyclohexylpropanoyl)pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, DIMETHYL SULFOXIDE, ... | | Authors: | Shoji, O, Yonemura, K. | | Deposit date: | 2019-05-21 | | Release date: | 2020-05-27 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Systematic Evolution of Decoy Molecules for the Highly Efficient Hydroxylation of Benzene and Small Alkanes Catalyzed by Wild-Type Cytochrome P450BM3
Acs Catalysis, 10, 2020
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2Z8F
 | | The galacto-N-biose-/lacto-N-biose I-binding protein (GL-BP) of the ABC transporter from Bifidobacterium longum in complex with lacto-N-tetraose | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Galacto-N-biose/lacto-N-biose I transporter substrate-binding protein, SODIUM ION, ... | | Authors: | Suzuki, R, Wada, J, Katayama, T, Fushinobu, S. | | Deposit date: | 2007-09-05 | | Release date: | 2008-03-18 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structural and thermodynamic analyses of solute-binding Protein from Bifidobacterium longum specific for core 1 disaccharide and lacto-N-biose I.
J.Biol.Chem., 283, 2008
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2Z8E
 | | The galacto-N-biose-/lacto-N-biose I-binding protein (GL-BP) of the ABC transporter from Bifidobacterium longum in complex with galacto-N-biose | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Galacto-N-biose/lacto-N-biose I transporter substrate-binding protein, ZINC ION, ... | | Authors: | Suzuki, R, Wada, J, Katayama, T, Fushinobu, S. | | Deposit date: | 2007-09-05 | | Release date: | 2008-03-18 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Structural and thermodynamic analyses of solute-binding Protein from Bifidobacterium longum specific for core 1 disaccharide and lacto-N-biose I.
J.Biol.Chem., 283, 2008
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2Z8D
 | | The galacto-N-biose-/lacto-N-biose I-binding protein (GL-BP) of the ABC transporter from Bifidobacterium longum in complex with lacto-N-biose | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Galacto-N-biose/lacto-N-biose I transporter substrate-binding protein, ZINC ION, ... | | Authors: | Suzuki, R, Wada, J, Katayama, T, Fushinobu, S. | | Deposit date: | 2007-09-05 | | Release date: | 2008-03-18 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structural and thermodynamic analyses of solute-binding Protein from Bifidobacterium longum specific for core 1 disaccharide and lacto-N-biose I.
J.Biol.Chem., 283, 2008
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5WSD
 | | Crystal structure of a cupin protein (tm1459) in apo form | | Descriptor: | Uncharacterized protein tm1459 | | Authors: | Fujieda, N, Nakano, T, Taniguchi, Y, Ichihashi, H, Nishikawa, Y, Kurisu, G, Itoh, S. | | Deposit date: | 2016-12-06 | | Release date: | 2017-05-31 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | A Well-Defined Osmium-Cupin Complex: Hyperstable Artificial Osmium Peroxygenase
J. Am. Chem. Soc., 2017
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5WSE
 | | Crystal structure of a cupin protein (tm1459) in osmium (Os) substituted form I | | Descriptor: | OSMIUM ION, Uncharacterized protein tm1459 | | Authors: | Fujieda, N, Nakano, T, Taniguchi, Y, Ichihashi, H, Nishikawa, Y, Kurisu, G, Itoh, S. | | Deposit date: | 2016-12-06 | | Release date: | 2017-05-31 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | A Well-Defined Osmium-Cupin Complex: Hyperstable Artificial Osmium Peroxygenase
J. Am. Chem. Soc., 2017
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