6OGX
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![BU of 6ogx by Molmil](/molmil-images/mine/6ogx) | Ternary complex of OX40R (TNFRSF4) bound to Fab1 and Fab2 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Fab 1 Heavy Chain, Fab1 Light Chain, ... | Authors: | Ultsch, M.H, Boenig, G, Harris, S.F. | Deposit date: | 2019-04-03 | Release date: | 2019-07-10 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.77 Å) | Cite: | Tetravalent biepitopic targeting enables intrinsic antibody agonism of tumor necrosis factor receptor superfamily members. Mabs, 11, 2019
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6OPG
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![BU of 6opg by Molmil](/molmil-images/mine/6opg) | phosphorylated ERK2 with AMP-PNP | Descriptor: | MAGNESIUM ION, Mitogen-activated protein kinase 1, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | Authors: | Vigers, G.P, Smith, D. | Deposit date: | 2019-04-25 | Release date: | 2019-07-31 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Activation loop dynamics are controlled by conformation-selective inhibitors of ERK2. Proc.Natl.Acad.Sci.USA, 116, 2019
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6OKM
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![BU of 6okm by Molmil](/molmil-images/mine/6okm) | Human OX40R (TNFRSF4) bound to Fab 3C8 | Descriptor: | Fab 3C8 Heavy Chain, Fab 3C8 light chain, Tumor necrosis factor receptor superfamily member 4 | Authors: | Boenig, G, Ultsch, M.H, Harris, S.F. | Deposit date: | 2019-04-14 | Release date: | 2019-08-28 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Tetravalent biepitopic targeting enables intrinsic antibody agonism of tumor necrosis factor receptor superfamily members. Mabs, 11, 2019
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4U8W
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![BU of 4u8w by Molmil](/molmil-images/mine/4u8w) | HIV-1 wild Type protease with GRL-050-10A (a Gem-difluoro-bis-Tetrahydrofuran as P2-Ligand) | Descriptor: | (3R,3aS,6aS)-4,4-difluorohexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | Deposit date: | 2014-08-05 | Release date: | 2014-11-05 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Design of gem-Difluoro-bis-Tetrahydrofuran as P2 Ligand for HIV-1 Protease Inhibitors to Improve Brain Penetration: Synthesis, X-ray Studies, and Biological Evaluation. Chemmedchem, 10, 2015
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6ONK
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![BU of 6onk by Molmil](/molmil-images/mine/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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6ONR
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![BU of 6onr by Molmil](/molmil-images/mine/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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6OO1
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![BU of 6oo1 by Molmil](/molmil-images/mine/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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6OO6
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![BU of 6oo6 by Molmil](/molmil-images/mine/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
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![BU of 6ooa by Molmil](/molmil-images/mine/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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4UAI
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![BU of 4uai by Molmil](/molmil-images/mine/4uai) | Crystal structure of CXCL12 in complex with inhibitor | Descriptor: | 1-phenyl-3-[4-(1H-tetrazol-5-yl)phenyl]urea, SULFATE ION, Stromal cell-derived factor 1 | Authors: | Smith, E.W, Chen, Y. | Deposit date: | 2014-08-09 | Release date: | 2014-11-12 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural Analysis of a Novel Small Molecule Ligand Bound to the CXCL12 Chemokine. J.Med.Chem., 57, 2014
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6OOU
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![BU of 6oou by Molmil](/molmil-images/mine/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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4UBA
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![BU of 4uba by Molmil](/molmil-images/mine/4uba) | Low-salt structure of protein kinase CK2 catalytic subunit with 4'-carboxy-6,8-bromo-flavonol (FLC26) | Descriptor: | 4-(6,8-dibromo-3-hydroxy-4-oxo-4H-chromen-2-yl)benzoic acid, Casein kinase II subunit alpha | Authors: | Niefind, K, Bischoff, N, Guerra, B, Golub, A, Issinger, O.-G. | Deposit date: | 2014-08-12 | Release date: | 2015-07-01 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.995 Å) | Cite: | A Note of Caution on the Role of Halogen Bonds for Protein Kinase/Inhibitor Recognition Suggested by High- And Low-Salt CK2 alpha Complex Structures. Acs Chem.Biol., 10, 2015
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6OOX
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6O62
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![BU of 6o62 by Molmil](/molmil-images/mine/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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4TWS
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![BU of 4tws by Molmil](/molmil-images/mine/4tws) | Gadolinium Derivative of Tetragonal Hen Egg-White Lysozyme at 1.45 A Resolution | Descriptor: | 10-((2R)-2-HYDROXYPROPYL)-1,4,7,10-TETRAAZACYCLODODECANE 1,4,7-TRIACETIC ACID, CHLORIDE ION, GADOLINIUM ATOM, ... | Authors: | Holton, J.M, Classen, S, Frankel, K.A, Tainer, J.A. | Deposit date: | 2014-07-01 | Release date: | 2014-08-20 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | The R-factor gap in macromolecular crystallography: an untapped potential for insights on accurate structures. Febs J., 281, 2014
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6O48
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![BU of 6o48 by Molmil](/molmil-images/mine/6o48) | Wild-type HIV-1 protease in complex with a substrate analog CA-p2 | Descriptor: | CHLORIDE ION, FORMIC ACID, GLYCEROL, ... | Authors: | Wang, Y.-F, Liu, F, Weber, I.T. | Deposit date: | 2019-02-28 | Release date: | 2019-06-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Highly Drug-Resistant HIV-1 Protease Mutant PRS17 Shows Enhanced Binding to Substrate Analogues. Acs Omega, 4, 2019
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4U5X
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![BU of 4u5x by Molmil](/molmil-images/mine/4u5x) | Structure of plant small GTPase OsRac1 complexed with the non-hydrolyzable GTP analog GMPPNP | Descriptor: | GLYCEROL, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ... | Authors: | Ohki, I, Kosami, K, Fujiwara, T, Nakagawa, A, Shimamoto, K, Kojima, C. | Deposit date: | 2014-07-25 | Release date: | 2014-08-20 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The Crystal Structure of the Plant Small GTPase OsRac1 Reveals Its Mode of Binding to NADPH Oxidase J.Biol.Chem., 289, 2014
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4UDF
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![BU of 4udf by Molmil](/molmil-images/mine/4udf) | STRUCTURAL BASIS OF HUMAN PARECHOVIRUS NEUTRALIZATION BY HUMAN MONOCLONAL ANTIBODIES | Descriptor: | HUMAN MONOCLONAL ANTIBODY, Protein VP0, Protein VP3 | Authors: | Shakeel, S, Westerhuis, B.M, Ora, A, Koen, G, Bakker, A.Q, Claassen, Y, Beaumont, T, Wolthers, K.C, Butcher, S.J. | Deposit date: | 2014-12-10 | Release date: | 2015-07-22 | Last modified: | 2018-10-03 | Method: | ELECTRON MICROSCOPY (20 Å) | Cite: | Structural Basis of Human Parechovirus Neutralization by Human Monoclonal Antibodies. J. Virol., 89, 2015
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6OYD
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![BU of 6oyd by Molmil](/molmil-images/mine/6oyd) | X-ray crystal structure of wild type HIV-1 protease in complex with GRL-004 | Descriptor: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate, Protease | Authors: | Bulut, H, Hattori, S.I, Aoki-Ogata, H, Hayashi, H, Aoki, M, Ghosh, A.K, Mitsuya, H. | Deposit date: | 2019-05-14 | Release date: | 2020-05-20 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Single atom changes in newly synthesized HIV protease inhibitors reveal structural basis for extreme affinity, high genetic barrier, and adaptation to the HIV protease plasticity. Sci Rep, 10, 2020
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6OD5
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![BU of 6od5 by Molmil](/molmil-images/mine/6od5) | Human TCF4 C-terminal bHLH domain in Complex with 12-bp Oligonucleotide Containing E-box Sequence with 5-carboxylcytosines | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DNA (5'-D(*AP*(1CC)P*GP*CP*AP*CP*GP*TP*GP*(1CC)P*G)-3'), ... | Authors: | Horton, J.R, Cheng, X, Yang, J. | Deposit date: | 2019-03-25 | Release date: | 2019-05-29 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Structural basis for preferential binding of human TCF4 to DNA containing 5-carboxylcytosine. Nucleic Acids Res., 47, 2019
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6ONT
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![BU of 6ont by Molmil](/molmil-images/mine/6ont) | Structure of the Francisella response regulator 1452 receiver domain | Descriptor: | CALCIUM ION, CHLORIDE ION, SODIUM ION, ... | Authors: | Milton, M.E, Cavanagh, J. | Deposit date: | 2019-04-22 | Release date: | 2020-03-25 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.803 Å) | Cite: | Francisella novicidaTwo-Component System Response Regulator BfpR Modulates iglC Gene Expression, Antimicrobial Peptide Resistance, and Biofilm Production. Front Cell Infect Microbiol, 10, 2020
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6OOT
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![BU of 6oot by Molmil](/molmil-images/mine/6oot) | HIV-1 Protease NL4-3 L89V, L90M 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 (1.822 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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6OPH
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![BU of 6oph by Molmil](/molmil-images/mine/6oph) | phosphorylated ERK2 with GDC-0994 | Descriptor: | 1-[(1~{S})-1-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidanyl-ethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one, Mitogen-activated protein kinase 1 | Authors: | Vigers, G.P, Smith, D. | Deposit date: | 2019-04-25 | Release date: | 2019-07-31 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Activation loop dynamics are controlled by conformation-selective inhibitors of ERK2. Proc.Natl.Acad.Sci.USA, 116, 2019
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6NMB
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6NMW
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![BU of 6nmw by Molmil](/molmil-images/mine/6nmw) | |