4CJ3
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![BU of 4cj3 by Molmil](/molmil-images/mine/4cj3) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | 5-[[(1R,2S)-2-(5-azanylpentanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, INTEGRASE, ... | Authors: | Peat, T.S. | Deposit date: | 2013-12-19 | Release date: | 2014-01-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CJF
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![BU of 4cjf by Molmil](/molmil-images/mine/4cjf) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | 1,2-ETHANEDIOL, 5-[(E)-(2-oxidanylidene-1H-indol-3-ylidene)methyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, ... | Authors: | Peat, T.S. | Deposit date: | 2013-12-20 | Release date: | 2014-01-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CJR
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![BU of 4cjr by Molmil](/molmil-images/mine/4cjr) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | 2-methoxy-6-[[[6-[(4-methoxyphenyl)methylcarbamoyl]-1,3-benzodioxol-5-yl]methyl-methyl-amino]methyl]benzoic acid, ACETATE ION, CHLORIDE ION, ... | Authors: | Peat, T.S. | Deposit date: | 2013-12-22 | Release date: | 2014-01-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CIF
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![BU of 4cif by Molmil](/molmil-images/mine/4cif) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | 2-methoxy-6-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-methyl-amino]methyl]benzoic acid, ACETATE ION, CHLORIDE ION, ... | Authors: | Peat, T.S. | Deposit date: | 2013-12-07 | Release date: | 2014-01-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CJK
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![BU of 4cjk by Molmil](/molmil-images/mine/4cjk) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | 5-[(2S)-4-methyl-2-{[(1H-pyrrol-3-ylacetyl)amino]methyl}pentyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, CHLORIDE ION, ... | Authors: | Peat, T.S. | Deposit date: | 2013-12-21 | Release date: | 2014-01-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CPH
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![BU of 4cph by Molmil](/molmil-images/mine/4cph) | trans-divalent streptavidin with love-hate ligand 4 | Descriptor: | 5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4- d]imidazolidin-4-yl]-N'-{2,6-bis[4-(morpholine-4- sulfonyl)phenyl]phenyl}pentanehydrazide, STREPTAVIDIN | Authors: | Fairhead, M, Shen, D, Chan, L.K.M, Lowe, E.D, Donohoe, T.J, Howarth, M. | Deposit date: | 2014-02-06 | Release date: | 2014-08-06 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Love-Hate Ligands for High Resolution Analysis of Strain in Ultra-Stable Protein/Small Molecule Interaction. Bioorg.Med.Chem., 22, 2014
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4CSZ
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![BU of 4csz by Molmil](/molmil-images/mine/4csz) | STRUCTURE OF F306C MUTANT OF NITRITE REDUCTASE FROM Achromobacter XYLOSOXIDANS WITH NITRITE BOUND | Descriptor: | COPPER (II) ION, DI(HYDROXYETHYL)ETHER, DISSIMILATORY COPPER-CONTAINING NITRITE REDUCTASE, ... | Authors: | Leferink, N.G.H, Antonyuk, S.V, Houwman, J.A, Scrutton, N.S, REady, R, Hasnain, S.S. | Deposit date: | 2014-03-11 | Release date: | 2014-07-30 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Impact of Residues Remote from the Catalytic Centre on Enzyme Catalysis of Copper Nitrite Reductase. Nat.Commun., 5, 2014
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4CGF
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![BU of 4cgf by Molmil](/molmil-images/mine/4cgf) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | 1,2-ETHANEDIOL, 5-{[(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]methyl}-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, ... | Authors: | Peat, T.S. | Deposit date: | 2013-11-23 | Release date: | 2013-12-04 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CIE
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![BU of 4cie by Molmil](/molmil-images/mine/4cie) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | 5-[(E)-[(2S)-2-(6-azanylhexanoylamino)-2,3-dihydroinden-1-ylidene]methyl]-1,3-benzodioxole-4-carboxylic acid, ACETIC ACID, CHLORIDE ION, ... | Authors: | Peat, T.S. | Deposit date: | 2013-12-07 | Release date: | 2014-01-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CK3
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![BU of 4ck3 by Molmil](/molmil-images/mine/4ck3) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | 5-[(2S)-2-{[(4-aminobutanoyl)amino]methyl}-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, INTEGRASE, ... | Authors: | Peat, T.S. | Deposit date: | 2013-12-24 | Release date: | 2014-01-22 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CPI
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![BU of 4cpi by Molmil](/molmil-images/mine/4cpi) | streptavidin A86D mutant with love-hate ligand 4 | Descriptor: | 5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4- d]imidazolidin-4-yl]-N'-{2,6-bis[4-(morpholine-4- sulfonyl)phenyl]phenyl}pentanehydrazide, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Fairhead, M, Shen, D, Chan, L.K.M, Lowe, E.D, Donohoe, T.J, Howarth, M. | Deposit date: | 2014-02-06 | Release date: | 2014-08-06 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Love-Hate Ligands for High Resolution Analysis of Strain in Ultra-Stable Protein/Small Molecule Interaction. Bioorg.Med.Chem., 22, 2014
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4CTN
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![BU of 4ctn by Molmil](/molmil-images/mine/4ctn) | Glucopyranosylidene-spiro-iminothiazolidinone, a New Bicyclic Ring System: Synthesis, Derivatization, and Evaluation as Glycogen Phosphorylase Inhibitors by Enzyme Kinetic and Crystallographic Methods | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, DIMETHYL SULFOXIDE, GLYCOGEN PHOSPHORYLASE, ... | Authors: | Alexacou, K.M, Papakonstantinou, M, Leonidas, D.D, Zographos, S.E, Chrysina, E.D. | Deposit date: | 2014-03-15 | Release date: | 2014-08-06 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Glucopyranosylidene-Spiro-Iminothiazolidinone, a New Bicyclic Ring System: Synthesis, Derivatization, and Evaluation for Inhibition of Glycogen Phosphorylase by Enzyme Kinetic and Crystallographic Methods. Bioorg.Med.Chem., 22, 2014
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4CF0
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![BU of 4cf0 by Molmil](/molmil-images/mine/4cf0) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | (2R)-6-[[(1R,2S)-2-(6-azanylhexanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, ACETATE ION, INTEGRASE, ... | Authors: | Peat, T.S. | Deposit date: | 2013-11-13 | Release date: | 2013-11-20 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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1INY
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![BU of 1iny by Molmil](/molmil-images/mine/1iny) | A SIALIC ACID DERIVED PHOSPHONATE ANALOG INHIBITS DIFFERENT STRAINS OF INFLUENZA VIRUS NEURAMINIDASE WITH DIFFERENT EFFICIENCIES | Descriptor: | (1R)-4-acetamido-1,5-anhydro-2,4-dideoxy-1-phosphono-D-glycero-D-galacto-octitol, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | White, C.L, Janakiraman, M.N, Laver, W.G, Philippon, C, Vasella, A, Air, G.M, Luo, M. | Deposit date: | 1994-09-26 | Release date: | 1995-02-07 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | A sialic acid-derived phosphonate analog inhibits different strains of influenza virus neuraminidase with different efficiencies. J.Mol.Biol., 245, 1995
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4FRF
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![BU of 4frf by Molmil](/molmil-images/mine/4frf) | Structural Studies and Protein Engineering of Inositol Phosphate Multikinase | Descriptor: | Inositol polyphosphate multikinase alpha, SULFATE ION | Authors: | Endo-Streeter, S.T, Tsui, M, Odom, A.R, York, J.D. | Deposit date: | 2012-06-26 | Release date: | 2012-08-15 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structural studies and protein engineering of inositol phosphate multikinase. J.Biol.Chem., 287, 2012
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1J4L
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![BU of 1j4l by Molmil](/molmil-images/mine/1j4l) | |
4FQN
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![BU of 4fqn by Molmil](/molmil-images/mine/4fqn) | Crystal structure of the CCM2 C-terminal Harmonin Homology Domain (HHD) | Descriptor: | Malcavernin | Authors: | Fisher, O.S, Zhang, R, Li, X, Murphy, J.W, Boggon, T.J. | Deposit date: | 2012-06-25 | Release date: | 2012-12-19 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural studies of cerebral cavernous malformations 2 (CCM2) reveal a folded helical domain at its C-terminus. Febs Lett., 587, 2013
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1IL5
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![BU of 1il5 by Molmil](/molmil-images/mine/1il5) | STRUCTURE OF RICIN A CHAIN BOUND WITH INHIBITOR 2,5-DIAMINO-4,6-DIHYDROXYPYRIMIDINE (DDP) | Descriptor: | 2,4-DIAMINO-4,6-DIHYDROXYPYRIMIDINE, RICIN A CHAIN | Authors: | Miller, D.J, Ravikumar, K, Shen, H, Suh, J.-K, Kerwin, S.M, Robertus, J.D. | Deposit date: | 2001-05-07 | Release date: | 2002-01-16 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure-based design and characterization of novel platforms for ricin and shiga toxin inhibition. J.Med.Chem., 45, 2002
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4FZR
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![BU of 4fzr by Molmil](/molmil-images/mine/4fzr) | Crystal Structure of SsfS6, Streptomyces sp. SF2575 glycosyltransferase | Descriptor: | SsfS6 | Authors: | Wang, F, Zhou, M, Singh, S, Bingman, C.A, Thorson, J.S, Phillips Jr, G.N, Enzyme Discovery for Natural Product Biosynthesis (NatPro) | Deposit date: | 2012-07-07 | Release date: | 2012-07-25 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (2.397 Å) | Cite: | Crystal structure of SsfS6, the putative C-glycosyltransferase involved in SF2575 biosynthesis. Proteins, 81, 2013
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4G2T
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![BU of 4g2t by Molmil](/molmil-images/mine/4g2t) | Crystal Structure of Streptomyces sp. SF2575 glycosyltransferase SsfS6, complexed with thymidine diphosphate | Descriptor: | SsfS6, THYMIDINE-5'-DIPHOSPHATE | Authors: | Wang, F, Zhou, M, Singh, S, Bingman, C.A, Thorson, J.S, Phillips Jr, G.N, Enzyme Discovery for Natural Product Biosynthesis (NatPro) | Deposit date: | 2012-07-12 | Release date: | 2012-07-25 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.405 Å) | Cite: | Crystal structure of SsfS6, the putative C-glycosyltransferase involved in SF2575 biosynthesis. Proteins, 81, 2013
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4G56
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![BU of 4g56 by Molmil](/molmil-images/mine/4g56) | Crystal Structure of full length PRMT5/MEP50 complexes from Xenopus laevis | Descriptor: | Hsl7 protein, MGC81050 protein, S-ADENOSYL-L-HOMOCYSTEINE | Authors: | Ho, M, Wilczek, C, Bonanno, J, Shechter, D, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC) | Deposit date: | 2012-07-17 | Release date: | 2012-10-03 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Structure of the arginine methyltransferase PRMT5-MEP50 reveals a mechanism for substrate specificity Plos One, 8, 2013
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7N7F
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![BU of 7n7f by Molmil](/molmil-images/mine/7n7f) | Mouse norovirus (MNV-1) capsid at pH 7.5 | Descriptor: | Capsid protein | Authors: | Smith, T.J. | Deposit date: | 2021-06-10 | Release date: | 2021-09-08 | Last modified: | 2024-06-05 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Multiple Signals in the Gut Contract the Mouse Norovirus Capsid To Block Antibody Binding While Enhancing Receptor Affinity. J.Virol., 95, 2021
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7N6Y
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![BU of 7n6y by Molmil](/molmil-images/mine/7n6y) | Mouse norovirus (MNV-1) capsid at pH 5.0 | Descriptor: | Capsid protein | Authors: | Smith, T.J. | Deposit date: | 2021-06-09 | Release date: | 2021-09-08 | Last modified: | 2024-05-29 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Multiple Signals in the Gut Contract the Mouse Norovirus Capsid To Block Antibody Binding While Enhancing Receptor Affinity. J.Virol., 95, 2021
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7EIV
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![BU of 7eiv by Molmil](/molmil-images/mine/7eiv) | heterotetrameric glycyl-tRNA synthetase from Escherichia coli | Descriptor: | GLYCINE, Glycine--tRNA ligase alpha subunit, Glycine--tRNA ligase beta subunit, ... | Authors: | Ju, Y, Zhou, H. | Deposit date: | 2021-03-31 | Release date: | 2021-08-11 | Last modified: | 2021-10-27 | Method: | X-RAY DIFFRACTION (2.68 Å) | Cite: | X-shaped structure of bacterial heterotetrameric tRNA synthetase suggests cryptic prokaryote functions and a rationale for synthetase classifications. Nucleic Acids Res., 49, 2021
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7NQM
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![BU of 7nqm by Molmil](/molmil-images/mine/7nqm) | Mycobacterium tuberculosis Cytochrome P450 CYP121 in complex with lead compound 10 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-(2-pyrimidin-4-ylethyl)-1~{H}-indole, CHLORIDE ION, ... | Authors: | Selvam, I.R. | Deposit date: | 2021-03-01 | Release date: | 2022-02-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | A new strategy for hit generation: Novel in cellulo active inhibitors of CYP121A1 from Mycobacterium tuberculosis via a combined X-ray crystallographic and phenotypic screening approach (XP screen). Eur.J.Med.Chem., 230, 2022
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