7QWH
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![BU of 7qwh by Molmil](/molmil-images/mine/7qwh) | X-ray structure of the adduct formed upon reaction of a vanadium hydroxyquinoline complex with RNase A | Descriptor: | 2,2-bis($l^{1}-oxidanyl)-3-oxa-1$l^{4}-aza-2$l^{4}-vanadatricyclo[6.3.1.0^{4,12}]dodeca-1(12),4,6,8,10-pentaene, Ribonuclease pancreatic | Authors: | Merlino, A, Ferraro, G. | Deposit date: | 2022-01-25 | Release date: | 2023-02-01 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.573 Å) | Cite: | Interaction of VIVO-8-hydroxyquinoline species with RNase A: the effect of metal ligands in the protein adduct stabilization Inorg Chem Front, 2023
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6UHK
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![BU of 6uhk by Molmil](/molmil-images/mine/6uhk) | Crystal Structure of C176 mGFP | Descriptor: | C176 mGFP | Authors: | Winegar, P.W, Hayes, O.G, McMillan, J.R, Figg, C.A, Focia, P.J, Mirkin, C.A. | Deposit date: | 2019-09-27 | Release date: | 2020-03-18 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | DNA-Directed Protein Packing within Single Crystals. Chem, 6, 2020
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6E1P
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![BU of 6e1p by Molmil](/molmil-images/mine/6e1p) | Structure of AtTPC1(DDE) in state 2 | Descriptor: | CALCIUM ION, PALMITIC ACID, Two pore calcium channel protein 1 | Authors: | Kintzer, A.F, Green, E.M, Cheng, Y, Stroud, R.M. | Deposit date: | 2018-07-10 | Release date: | 2018-09-19 | Last modified: | 2019-12-18 | Method: | ELECTRON MICROSCOPY (3.7 Å) | Cite: | Structural basis for activation of voltage sensor domains in an ion channel TPC1. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6OGR
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![BU of 6ogr by Molmil](/molmil-images/mine/6ogr) | X-ray crystal structure of darunavir-resistant HIV-1 protease (P30) in complex with GRL-142 | Descriptor: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate, 1,2-ETHANEDIOL, Protease | Authors: | Bulut, H, Hattori, S.I, Aoki-Ogata, H, Hayashi, H, Aoki, M, Ghosh, A.K, Mitsuya, H. | Deposit date: | 2019-04-03 | Release date: | 2020-04-08 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.28 Å) | Cite: | Novel HIV-1 protease inhibitors, GRL-142 and its analogs, markedly adapt to the structural plasticity of HIV-1 protease and exerts extreme potency with high genetic barrier To Be Published
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6RK4
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![BU of 6rk4 by Molmil](/molmil-images/mine/6rk4) | Lysostaphin SH3b P4-G5 complex, synchrotron dataset | Descriptor: | (2~{R})-2-[[(2~{S})-2-[[(4~{R})-5-azanyl-4-[[(2~{S})-2-azanylpropanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-6-[2-[2-[2-[2-(2-azanylethanoylamino)ethanoylamino]ethanoylamino]ethanoylamino]ethanoylamino]hexanoyl]amino]propanoic acid, 1,2-ETHANEDIOL, Lysostaphin | Authors: | Walters-Morgan, H, Lovering, A.L. | Deposit date: | 2019-04-30 | Release date: | 2019-10-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Two-site recognition of Staphylococcus aureus peptidoglycan by lysostaphin SH3b. Nat.Chem.Biol., 16, 2020
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5K78
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![BU of 5k78 by Molmil](/molmil-images/mine/5k78) | Dbr1 in complex with 16-mer branched RNA | Descriptor: | FE (II) ION, RNA lariat debranching enzyme, putative, ... | Authors: | Clark, N.E, Taylor, A.B, Hart, P.J. | Deposit date: | 2016-05-25 | Release date: | 2016-12-07 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.64 Å) | Cite: | The RNA lariat debranching enzyme Dbr1: metal dependence and branched RNA co-crystal structures Proc.Natl.Acad.Sci.USA, 2016
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6RJ6
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![BU of 6rj6 by Molmil](/molmil-images/mine/6rj6) | Crystal structure of PHGDH in complex with BI-4924 | Descriptor: | 2-[4-[(1~{S})-1-[[4,5-bis(chloranyl)-1,6-dimethyl-indol-2-yl]carbonylamino]-2-oxidanyl-ethyl]phenyl]sulfonylethanoic acid, D-3-phosphoglycerate dehydrogenase | Authors: | Bader, G, Wolkerstorfer, B, Zoephel, A. | Deposit date: | 2019-04-26 | Release date: | 2019-08-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.984 Å) | Cite: | Intracellular Trapping of the Selective Phosphoglycerate Dehydrogenase (PHGDH) InhibitorBI-4924Disrupts Serine Biosynthesis. J.Med.Chem., 62, 2019
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6AC7
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![BU of 6ac7 by Molmil](/molmil-images/mine/6ac7) | Structure of a (3+1) hybrid G-quadruplex in the PARP1 promoter | Descriptor: | 5'-D(*TP*GP*GP*GP*GP*TP*CP*CP*GP*AP*GP*GP*CP*GP*GP*GP*GP*CP*TP*TP*GP*GP*G)-3' | Authors: | Sengar, A, Vandana, J.J, Chambers, V.S, Di Antonio, M, Winnerdy, F.R, Balasubramanian, S, Phan, A.T. | Deposit date: | 2018-07-25 | Release date: | 2019-02-27 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Structure of a (3+1) hybrid G-quadruplex in the PARP1 promoter. Nucleic Acids Res., 47, 2019
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7LIF
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![BU of 7lif by Molmil](/molmil-images/mine/7lif) | |
6HNB
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![BU of 6hnb by Molmil](/molmil-images/mine/6hnb) | Crystal structure of aminotransferase Aro8 from Candida albicans | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Aromatic amino acid aminotransferase I, CHLORIDE ION, ... | Authors: | Kiliszek, A, Rzad, K, Rypniewski, W, Milewski, S, Gabriel, I. | Deposit date: | 2018-09-14 | Release date: | 2019-02-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Crystal structures of aminotransferases Aro8 and Aro9 from Candida albicans and structural insights into their properties. J.Struct.Biol., 205, 2019
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6HOI
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![BU of 6hoi by Molmil](/molmil-images/mine/6hoi) | Structure of Beclin1 LIR motif bound to GABARAPL1 | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Beclin-1, ... | Authors: | Mouilleron, S, Birgisdottir, A.B, Bhujbal, Z, Wirth, M, Sjottem, E, Evjen, G, Zhang, W, Lee, R, O'Reilly, N, Tooze, S, Lamark, T, Johansen, T. | Deposit date: | 2018-09-17 | Release date: | 2019-02-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.14 Å) | Cite: | Members of the autophagy class III phosphatidylinositol 3-kinase complex I interact with GABARAP and GABARAPL1 via LIR motifs. Autophagy, 15, 2019
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4QUH
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![BU of 4quh by Molmil](/molmil-images/mine/4quh) | Caspase-3 T140G | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, ACE-ASP-GLU-VAL-ASP-CHLOROMETHYLKETONE INHIBITOR, ... | Authors: | Cade, C, Swartz, P.D, MacKenzie, S.H, Clark, A.C. | Deposit date: | 2014-07-10 | Release date: | 2014-11-05 | Last modified: | 2017-11-22 | Method: | X-RAY DIFFRACTION (1.759 Å) | Cite: | Modifying caspase-3 activity by altering allosteric networks. Biochemistry, 53, 2014
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6HNL
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![BU of 6hnl by Molmil](/molmil-images/mine/6hnl) | Selenomethionine derivative of IdmH 96-104 loop truncation variant | Descriptor: | Putative polyketide cyclase IdmH | Authors: | Drulyte, I, Obajdin, J, Trinh, C, Hemsworth, G.R, Berry, A. | Deposit date: | 2018-09-16 | Release date: | 2019-11-06 | Last modified: | 2019-11-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structure of the putative cyclase IdmH from the indanomycin nonribosomal peptide synthase/polyketide synthase. Iucrj, 6, 2019
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6HNV
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![BU of 6hnv by Molmil](/molmil-images/mine/6hnv) | Crystal structure of aminotransferase Aro9 from C. Albicans with ligands | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-AMINOHEXANEDIOIC ACID, 2-OXOADIPIC ACID, ... | Authors: | Kiliszek, A, Rzad, K, Rypniewski, W, Milewski, S, Gabriel, I. | Deposit date: | 2018-09-17 | Release date: | 2019-02-20 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Crystal structures of aminotransferases Aro8 and Aro9 from Candida albicans and structural insights into their properties. J.Struct.Biol., 205, 2019
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5JSX
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![BU of 5jsx by Molmil](/molmil-images/mine/5jsx) | Crystal structure of glucosyl-3-phosphoglycerate synthase from Mycobacterium tuberculosis in complex with Mn2+ and uridine-diphosphate-glucose (UDP-Glc) | Descriptor: | GLYCEROL, MANGANESE (II) ION, URIDINE-5'-DIPHOSPHATE-GLUCOSE, ... | Authors: | Albesa-Jove, D, Sancho-Vaello, E, Rodrigo-Unzueta, A, Comino, N, Carreras-Gonzalez, A, Arrasate, P, Urresti, S, Guerin, M.E. | Deposit date: | 2016-05-09 | Release date: | 2017-05-24 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | Structural Snapshots and Loop Dynamics along the Catalytic Cycle of Glycosyltransferase GpgS. Structure, 25, 2017
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5JT4
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![BU of 5jt4 by Molmil](/molmil-images/mine/5jt4) | L16A mutant of cytochrome c prime from Alcaligenes xylosoxidans: Ferrous state | Descriptor: | ASCORBIC ACID, Cytochrome c', HEME C, ... | Authors: | Kekilli, D, Strange, R.W, Hough, M.A. | Deposit date: | 2016-05-09 | Release date: | 2017-03-08 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Engineering proximal vs. distal heme-NO coordination via dinitrosyl dynamics: implications for NO sensor design. Chem Sci, 8, 2017
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6HPQ
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![BU of 6hpq by Molmil](/molmil-images/mine/6hpq) | Crystal structure of human Pif1 helicase in complex with AMP-PNP, brominated crystal form. | Descriptor: | ATP-dependent DNA helicase PIF1, BROMIDE ION, MAGNESIUM ION, ... | Authors: | Ledikov, V.M, Dehghani-Tafti, S, Bax, B, Sanders, C.M, Antson, A.A. | Deposit date: | 2018-09-21 | Release date: | 2019-01-23 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Structural and functional analysis of the nucleotide and DNA binding activities of the human PIF1 helicase. Nucleic Acids Res., 47, 2019
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5JTC
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![BU of 5jtc by Molmil](/molmil-images/mine/5jtc) | Aspartyl/Asparaginyl beta-hydroxylase (AspH)oxygenase and TPR domains in complex with manganese, 2,4-pyridine dicarboxylate and factor X substrate peptide fragment(39mer-4Ser) | Descriptor: | Aspartyl/asparaginyl beta-hydroxylase, BROMIDE ION, Coagulation factor X, ... | Authors: | McDonough, M.A, Pfeffer, I. | Deposit date: | 2016-05-09 | Release date: | 2017-05-24 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | Aspartate/asparagine-beta-hydroxylase: a high-throughput mass spectrometric assay for discovery of small molecule inhibitors. Sci Rep, 10, 2020
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6EJJ
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![BU of 6ejj by Molmil](/molmil-images/mine/6ejj) | Structure of a glycosyltransferase / state 2 | Descriptor: | 2-acetamido-2-deoxy-alpha-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-alpha-D-galactopyranose-(1-3)-2-acetamido-2-deoxy-alpha-D-glucopyranose, CHLORIDE ION, NerylNeryl pyrophosphate, ... | Authors: | Ramirez, A.S, Boilevin, J, Mehdipour, A.R, Hummer, G, Darbre, T, Reymond, J.L, Locher, K.P. | Deposit date: | 2017-09-21 | Release date: | 2018-02-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural basis of the molecular ruler mechanism of a bacterial glycosyltransferase. Nat Commun, 9, 2018
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6EK6
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![BU of 6ek6 by Molmil](/molmil-images/mine/6ek6) | Crystal structure of KDM5B in complex with S49195a. | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, Lysine-specific demethylase 5B,Lysine-specific demethylase 5B, ... | Authors: | Srikannathasan, V, Szykowska, A, Newman, J.A, Ruda, G.F, Strain-Damerell, C, Burgess-Brown, N.A, Vazquez-Rodriguez, S, Wright, M, Brennan, P.E, Arrowsmith, C.H, Edwards, A, Bountra, C, Oppermann, U, Huber, K, von Delft, F. | Deposit date: | 2017-09-25 | Release date: | 2018-03-14 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Crystal structure of KDM5B in complex with S49195a. To be published
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5KCW
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![BU of 5kcw by Molmil](/molmil-images/mine/5kcw) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an N-trifluoroethyl OBHS-N derivative | Descriptor: | (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-phenyl-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, Estrogen receptor, NCOA2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Dharmarajan, V, Goswami, D, Kastrati, I, Novick, S, Nowak, J, Zhou, H.B, Boonmuen, N, Zhao, Y, Min, J, Frasor, J, Katzenellenbogen, B.S, Griffin, P.R, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-06-07 | Release date: | 2016-11-16 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.905 Å) | Cite: | Full antagonism of the estrogen receptor without a prototypical ligand side chain. Nat. Chem. Biol., 13, 2017
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6HRD
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![BU of 6hrd by Molmil](/molmil-images/mine/6hrd) | |
5KD9
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![BU of 5kd9 by Molmil](/molmil-images/mine/5kd9) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an N-trifluoroethyl 4-chlorobenzyl OBHS-N derivative | Descriptor: | (1S,2R,4S)-N-(4-chlorophenyl)-5,6-bis(4-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, Estrogen receptor, NCOA2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Dharmarajan, V, Goswami, D, Kastrati, I, Novick, S, Nowak, J, Zhou, H.B, Boonmuen, N, Zhao, Y, Min, J, Frasor, J, Katzenellenbogen, B.S, Griffin, P.R, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-06-07 | Release date: | 2016-11-16 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Full antagonism of the estrogen receptor without a prototypical ligand side chain. Nat. Chem. Biol., 13, 2017
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5GG7
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![BU of 5gg7 by Molmil](/molmil-images/mine/5gg7) | Crystal structure of Mycobacterium smegmatis MutT1 in complex with 8-oxo-dGTP, 8-oxo-dGMP and pyrophosphate (I) | Descriptor: | 8-OXO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE, 8-OXO-2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, Hydrolase, ... | Authors: | Arif, S.M, Patil, A.G, Varshney, U, Vijayan, M. | Deposit date: | 2016-06-15 | Release date: | 2017-04-19 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Biochemical and structural studies of Mycobacterium smegmatis MutT1, a sanitization enzyme with unusual modes of association Acta Crystallogr D Struct Biol, 73, 2017
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5GGC
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![BU of 5ggc by Molmil](/molmil-images/mine/5ggc) | Crystal structure of Mycobacterium smegmatis MutT1 in complex with phosphate and magnesium ions (excess magnesium, I) | Descriptor: | Hydrolase, NUDIX family protein, MAGNESIUM ION, ... | Authors: | Arif, S.M, Patil, A.G, Varshney, U, Vijayan, M. | Deposit date: | 2016-06-15 | Release date: | 2017-04-19 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Biochemical and structural studies of Mycobacterium smegmatis MutT1, a sanitization enzyme with unusual modes of association Acta Crystallogr D Struct Biol, 73, 2017
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