7BDO
 
 | | MAPK14 bound with SR302 | | Descriptor: | Mitogen-activated protein kinase 14, ~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{S})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide | | Authors: | Schroeder, M, Roehm, S, Joerger, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-12-22 | | Release date: | 2021-03-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Development of a Selective Dual Discoidin Domain Receptor (DDR)/p38 Kinase Chemical Probe.
J.Med.Chem., 64, 2021
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7MP3
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8G30
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6HT2
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8PAW
 | | Crystal structure of MST1 with a MAP4K1 SMOL inhibitor | | Descriptor: | 1-[3,5-bis(fluoranyl)-4-[[3-(1-propan-2-ylpyrazol-3-yl)-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(2-methoxyethyl)urea, 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, ASPARTIC ACID, ... | | Authors: | Friberg, A. | | Deposit date: | 2023-06-08 | | Release date: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Identification and optimization of Azaindole based MAP4K1 Inhibitors and the discovery of BAY-405
To Be Published
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6HTF
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6NO8
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6ONK
 | | Dehaloperoxidase B in complex with substrate 4-Cl-cresol | | Descriptor: | 1,2-ETHANEDIOL, 4-chloro-2-methylphenol, Dehaloperoxidase B, ... | | Authors: | Ghiladi, R.A, de Serrano, V.S, Malewschik, T. | | Deposit date: | 2019-04-22 | | Release date: | 2019-09-11 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | The multifunctional globin dehaloperoxidase strikes again: Simultaneous peroxidase and peroxygenase mechanisms in the oxidation of EPA pollutants.
Arch.Biochem.Biophys., 673, 2019
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6HKN
 | | Crystal structure of Compound 35 with ERK5 | | Descriptor: | Mitogen-activated protein kinase 7, [2-azanyl-4-(trifluoromethyloxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone | | Authors: | Nguyen, D, Lemos, C, Wortmann, L, Eis, K, Holton, S.J, Boemer, U, Lechner, C, Prechtl, S, Suelze, D, Siegel, F, Prinz, F, Lesche, R, Nicke, B, Mumberg, D, Bauser, M, Haegebarth, A. | | Deposit date: | 2018-09-07 | | Release date: | 2019-02-27 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Discovery and Characterization of the Potent and Highly Selective (Piperidin-4-yl)pyrido[3,2- d]pyrimidine Based in Vitro Probe BAY-885 for the Kinase ERK5.
J. Med. Chem., 62, 2019
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6ONR
 | | Dehaloperoxidase B in complex with substrate 4-methyl-cresol | | Descriptor: | 1,2-ETHANEDIOL, 2,4-dimethylphenol, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Ghiladi, R.A, de Serrano, V.S, Malewschik, T. | | Deposit date: | 2019-04-22 | | Release date: | 2019-09-25 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | The multifunctional globin dehaloperoxidase strikes again: Simultaneous peroxidase and peroxygenase mechanisms in the oxidation of EPA pollutants.
Arch.Biochem.Biophys., 673, 2019
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8GDI
 | | X-ray crystal structure of CYP124A1 from Mycobacterium Marinum in complex with 7-ketocholesterol | | Descriptor: | (3beta,8alpha,9beta)-3-hydroxycholest-5-en-7-one, Cytochrome P450 124A1, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Ghith, A, Bruning, J.B, Bell, S.G. | | Deposit date: | 2023-03-06 | | Release date: | 2023-05-24 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | The oxidation of cholesterol derivatives by the CYP124 and CYP142 enzymes from Mycobacterium marinum.
J.Steroid Biochem.Mol.Biol., 231, 2023
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6OO1
 | | Dehaloperoxidase B in complex with substrate o-cresol | | Descriptor: | 1,2-ETHANEDIOL, Dehaloperoxidase B, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Ghiladi, R.A, de Serrano, V.S, Malewschik, T. | | Deposit date: | 2019-04-22 | | Release date: | 2020-07-22 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.602 Å) | | Cite: | The multifunctional globin dehaloperoxidase strikes again: Simultaneous peroxidase and peroxygenase mechanisms in the oxidation of EPA pollutants.
Arch.Biochem.Biophys., 673, 2019
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8PAR
 | | Crystal structure of human MAP4K1 with an inhibitor, BAY-405 | | Descriptor: | GLYCEROL, Mitogen-activated protein kinase kinase kinase kinase 1, ~{N}-[3,5-bis(fluoranyl)-4-[[3-[1-(trifluoromethyl)cyclopropyl]-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-2,9-dioxa-4-azaspiro[5.5]undec-3-en-3-amine | | Authors: | Schaefer, M. | | Deposit date: | 2023-06-08 | | Release date: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Identification and optimization of Azaindole based MAP4K1 Inhibitors and the discovery of BAY-405
To Be Published
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6OO6
 | | Dehaloperoxidase B in complex with substrate p-cresol | | Descriptor: | 1,2-ETHANEDIOL, Dehaloperoxidase B, P-CRESOL, ... | | Authors: | Ghiladi, R.A, de Serrano, V.S, Malewschik, T. | | Deposit date: | 2019-04-22 | | Release date: | 2019-09-25 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The multifunctional globin dehaloperoxidase strikes again: Simultaneous peroxidase and peroxygenase mechanisms in the oxidation of EPA pollutants.
Arch.Biochem.Biophys., 673, 2019
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6OOA
 | | Human CYP3A4 bound to a drug substrate | | Descriptor: | (3aS,4R,5S,6R,8R,9R,9aR,10R)-6-ethyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl [(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetate, Cytochrome P450 3A4, GLYCEROL, ... | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2019-04-22 | | Release date: | 2019-09-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | Structural Insights into the Interaction of Cytochrome P450 3A4 with Suicide Substrates: Mibefradil, Azamulin and 6',7'-Dihydroxybergamottin.
Int J Mol Sci, 20, 2019
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6HNF
 | | Structure in solution of human fibronectin type III-domain 14 | | Descriptor: | Fibronectin | | Authors: | Zhong, X, Arnolds, O, Krenczyk, O, Gajewski, J, Puetz, S, Herrmann, C, Stoll, R. | | Deposit date: | 2018-09-14 | | Release date: | 2018-10-10 | | Last modified: | 2024-06-19 | | Method: | SOLUTION NMR | | Cite: | The Structure in Solution of Fibronectin Type III Domain 14 Reveals Its Synergistic Heparin Binding Site.
Biochemistry, 57, 2018
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6HMC
 | | STRUCTURE OF PROTEIN KINASE CK2 CATALYTIC SUBUNIT (ISOFORM CK2ALPHA'; CSNK2A2 gene product) IN COMPLEX WITH THE INDENOINDOLE-TYPE INHIBITOR THN27 | | Descriptor: | 1,2-ETHANEDIOL, 5-propan-2-yl-4-prop-2-enoxy-7,8-dihydro-6~{H}-indeno[1,2-b]indole-9,10-dione, Casein kinase II subunit alpha' | | Authors: | Niefind, K, Lindenblatt, D, Dimper, V, Jose, J, Le Borgne, M. | | Deposit date: | 2018-09-12 | | Release date: | 2019-03-27 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.03 Å) | | Cite: | Diacritic Binding of an Indenoindole Inhibitor by CK2 alpha Paralogs Explored by a Reliable Path to Atomic Resolution CK2 alpha ' Structures.
Acs Omega, 4, 2019
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6OOU
 | | Crystal structure of HIV-1 Protease NL4-3 L89V Mutant in complex with darunavir | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, NL4-3 PROTEASE, SULFATE ION | | Authors: | Henes, M, Kosovrasti, K, Lockbaum, G.J, Leidner, F, Nachum, G.S, Nalivaika, E.A, Bolon, D.N.A, KurtYilmaz, N, Schiffer, C.A, Whitfield, T.W. | | Deposit date: | 2019-04-23 | | Release date: | 2019-08-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.127 Å) | | Cite: | Molecular Determinants of Epistasis in HIV-1 Protease: Elucidating the Interdependence of L89V and L90M Mutations in Resistance.
Biochemistry, 58, 2019
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6OOX
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8FIC
 | | Crystal Structure of Erwinia tracheiphila CYP114 in complex with ent-kaurenoic acid (Crystal Form 1) | | Descriptor: | (8alpha,9beta,10alpha,13alpha)-kaur-16-en-18-oic acid, Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Stewart Jr, C.E, Nagel, R. | | Deposit date: | 2022-12-16 | | Release date: | 2023-07-05 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Dual factors required for cytochrome-P450-mediated hydrocarbon ring contraction in bacterial gibberellin phytohormone biosynthesis.
Proc.Natl.Acad.Sci.USA, 120, 2023
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6HAL
 | | Human carbonmonoxy hemoglobin SFX dataset | | Descriptor: | CARBON MONOXIDE, Hemoglobin subunit alpha, Hemoglobin subunit beta, ... | | Authors: | Doak, B, Gorel, A, Foucar, L, Barends, T.R.M, Gruenbein, M.L, Hilpert, M, Kloos, M, Nass Kovacs, G, Roome, C.M, Shoeman, R.L, Stricker, M, Tono, K, You, D, Ueda, K, Sherrell, D.A, Owen, R.L, Schlichting, I. | | Deposit date: | 2018-08-07 | | Release date: | 2018-10-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystallography on a chip - without the chip: sheet-on-sheet sandwich.
Acta Crystallogr D Struct Biol, 74, 2018
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7BR5
 | | Lysozyme-sugar complex in H2O | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, Lysozyme C, ... | | Authors: | Tanaka, I, Chatake, T. | | Deposit date: | 2020-03-26 | | Release date: | 2021-03-10 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Recent structural insights into the mechanism of lysozyme hydrolysis.
Acta Crystallogr D Struct Biol, 77, 2021
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6O62
 | | Crystal structure of Sec4p, a Rab family GTPase from Candida albicans | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Ras-related protein SEC4 | | Authors: | Stogios, P.J, Skarina, T, Di Leo, R, Savchenko, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2019-03-05 | | Release date: | 2019-04-03 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | To be published
To Be Published
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8PAS
 | | Crystal structure of MAP4K1 with a SMOL inhibitor | | Descriptor: | 4-[2,6-bis(fluoranyl)-4-(3-morpholin-4-ylpropylcarbamoylamino)phenoxy]-~{N}-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1~{H}-pyrrolo[2,3-b]pyridine-3-carboxamide, Mitogen-activated protein kinase kinase kinase kinase 1 | | Authors: | Friberg, A. | | Deposit date: | 2023-06-08 | | Release date: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Identification and optimization of Azaindole based MAP4K1 Inhibitors and the discovery of BAY-405
To Be Published
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8D39
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