6QHP
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![BU of 6qhp by Molmil](/molmil-images/mine/6qhp) | Time resolved structural analysis of the full turnover of an enzyme - 2256 ms covalent intermediate 1 | Descriptor: | Fluoroacetate dehalogenase, fluoroacetic acid | Authors: | Schulz, E.C, Mehrabi, P, Pai, E.F, Miller, D. | Deposit date: | 2019-01-17 | Release date: | 2019-09-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Time-resolved crystallography reveals allosteric communication aligned with molecular breathing. Science, 365, 2019
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6QHX
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![BU of 6qhx by Molmil](/molmil-images/mine/6qhx) | Time resolved structural analysis of the full turnover of an enzyme - 6156 ms | Descriptor: | Fluoroacetate dehalogenase, fluoroacetic acid | Authors: | Schulz, E.C, Mehrabi, P, Pai, E.F, Miller, D. | Deposit date: | 2019-01-17 | Release date: | 2019-09-25 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Time-resolved crystallography reveals allosteric communication aligned with molecular breathing. Science, 365, 2019
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6QCB
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![BU of 6qcb by Molmil](/molmil-images/mine/6qcb) | Crystal structure of human cathepsin D in complex with macrocyclic inhibitor 9 | Descriptor: | (3~{S},7~{S},8~{S})-7-oxidanyl-8-(phenylmethyl)-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Cathepsin D, ... | Authors: | Brynda, J, Houstecka, R, Majer, P, Mares, M. | Deposit date: | 2018-12-27 | Release date: | 2020-01-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Biomimetic Macrocyclic Inhibitors of Human Cathepsin D: Structure-Activity Relationship and Binding Mode Analysis. J.Med.Chem., 63, 2020
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6QF4
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![BU of 6qf4 by Molmil](/molmil-images/mine/6qf4) | X-Ray structure of human Serine/Threonine Kinase 17B (STK17B) aka DRAK2 in complex with ADP obtained by on-chip soaking | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, ADENOSINE-5'-DIPHOSPHATE, ... | Authors: | Lieske, J, Cerv, M, Kreida, S, Barthelmess, M, Fischer, P, Pakendorf, T, Yefanov, O, Mariani, V, Seine, T, Ross, B.H, Crosas, E, Lorbeer, O, Burkhardt, A, Lane, T.J, Guenther, S, Bergtholdt, J, Schoen, S, Tornroth-Horsefield, S, Chapman, H.N, Meents, A. | Deposit date: | 2019-01-09 | Release date: | 2019-07-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.495 Å) | Cite: | On-chip crystallization for serial crystallography experiments and on-chip ligand-binding studies. Iucrj, 6, 2019
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6DBY
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![BU of 6dby by Molmil](/molmil-images/mine/6dby) | Crystal structure of Nudix 1 from Arabidopsis thaliana | Descriptor: | MAGNESIUM ION, Nudix hydrolase 1 | Authors: | Noel, J.P, Thomas, S.T, Dudareva, N, Henry, L.K. | Deposit date: | 2018-05-03 | Release date: | 2018-09-19 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Contribution of isopentenyl phosphate to plant terpenoid metabolism. Nat Plants, 4, 2018
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5CVF
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![BU of 5cvf by Molmil](/molmil-images/mine/5cvf) | Crystal Structure of CK2alpha with Compound 5 bound | Descriptor: | 1-[3-chloro-4-(trifluoromethoxy)phenyl]methanamine, ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, ... | Authors: | Brear, P, De Fusco, C, Georgiou, K.H, Spring, D, Hyvonen, M. | Deposit date: | 2015-07-26 | Release date: | 2016-07-27 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Specific inhibition of CK2 alpha from an anchor outside the active site. Chem Sci, 7, 2016
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6DC0
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![BU of 6dc0 by Molmil](/molmil-images/mine/6dc0) | |
5CVQ
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![BU of 5cvq by Molmil](/molmil-images/mine/5cvq) | Structure of Xoo1075, a peptide deformylase from Xanthomonas oryzae pv oryzae, in complex with actinonin | Descriptor: | ACETATE ION, ACTINONIN, CADMIUM ION, ... | Authors: | Ngo, H.P.T, Kang, L.W. | Deposit date: | 2015-07-27 | Release date: | 2016-08-03 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure of Xoo1075, a peptide deformylase from Xanthomonas oryzae pv oryzae, in complex with actinonin To Be Published
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5CWX
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![BU of 5cwx by Molmil](/molmil-images/mine/5cwx) | Structure of Xoo1075, a peptide deformylase from Xanthomonas oryzae pv oryzae, in complex with fragment 134 | Descriptor: | 3-(2-methyl-1,3-thiazol-4-yl)aniline, ACETATE ION, CADMIUM ION, ... | Authors: | Ngo, H.P.T, Kang, L.W. | Deposit date: | 2015-07-28 | Release date: | 2016-08-03 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure of Xoo1075, a peptide deformylase from Xanthomonas oryzae pv oryzae, in complex with fragment 134 To Be Published
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6QHU
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![BU of 6qhu by Molmil](/molmil-images/mine/6qhu) | Time resolved structural analysis of the full turnover of an enzyme - 100 ms | Descriptor: | Fluoroacetate dehalogenase, fluoroacetic acid | Authors: | Schulz, E.C, Mehrabi, P, Pai, E.F, Miller, D. | Deposit date: | 2019-01-17 | Release date: | 2019-09-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Time-resolved crystallography reveals allosteric communication aligned with molecular breathing. Science, 365, 2019
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6QI1
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![BU of 6qi1 by Molmil](/molmil-images/mine/6qi1) | Time resolved structural analysis of the full turnover of an enzyme - 12312 ms | Descriptor: | Fluoroacetate dehalogenase, fluoroacetic acid | Authors: | Schulz, E.C, Mehrabi, P, Pai, E.F, Miller, D. | Deposit date: | 2019-01-17 | Release date: | 2019-09-25 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Time-resolved crystallography reveals allosteric communication aligned with molecular breathing. Science, 365, 2019
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5D4J
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![BU of 5d4j by Molmil](/molmil-images/mine/5d4j) | Chloride-bound form of a copper nitrite reductase from Alcaligenes faecals | Descriptor: | ACETIC ACID, CHLORIDE ION, COPPER (II) ION, ... | Authors: | Fukuda, Y, Tse, K.M, Nakane, T, Nakatsu, T, Suzuki, M, Sugahara, M, Inoue, S, Yumoto, F, Matsugaki, N, Nango, E, Tono, K, Joti, Y, Kameshima, T, Song, C, Yabashi, M, Nureki, O, Murphy, M.E.P, Inoue, T, Iwata, S, Mizohata, E. | Deposit date: | 2015-08-07 | Release date: | 2016-03-09 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Redox-coupled proton transfer mechanism in nitrite reductase revealed by femtosecond crystallography Proc.Natl.Acad.Sci.USA, 113, 2016
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6QKT
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![BU of 6qkt by Molmil](/molmil-images/mine/6qkt) | Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - Tyr219Phe - Fluoroacetate soaked 24hr - Glycolate bound | Descriptor: | Fluoroacetate dehalogenase, GLYCOLIC ACID | Authors: | Mehrabi, P, Kim, T.H, Prosser, R.S, Pai, E.F. | Deposit date: | 2019-01-30 | Release date: | 2019-06-26 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.512 Å) | Cite: | Substrate-Based Allosteric Regulation of a Homodimeric Enzyme. J.Am.Chem.Soc., 141, 2019
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6D9T
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![BU of 6d9t by Molmil](/molmil-images/mine/6d9t) | BshA from Staphylococcus aureus complexed with UDP | Descriptor: | Glycosyl transferase, URIDINE-5'-DIPHOSPHATE | Authors: | Royer, C.R, Cook, P.D. | Deposit date: | 2018-04-30 | Release date: | 2019-05-08 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A structural and functional analysis of the glycosyltransferase BshA from Staphylococcus aureus: Insights into the reaction mechanism and regulation of bacillithiol production. Protein Sci., 28, 2019
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4UT4
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![BU of 4ut4 by Molmil](/molmil-images/mine/4ut4) | Burkholderia pseudomallei heptokinase WcbL, D-mannose complex. | Descriptor: | CHLORIDE ION, PUTATIVE SUGAR KINASE, alpha-D-mannopyranose | Authors: | Vivoli, M, Isupov, M.N, Nicholas, R, Hill, A, Scott, A, Kosma, P, Prior, J, Harmer, N.J. | Deposit date: | 2014-07-18 | Release date: | 2016-01-13 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Unraveling the B.Pseudomallei Heptokinase Wcbl: From Structure to Drug Discovery. Chem.Biol., 22, 2015
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6Q4D
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![BU of 6q4d by Molmil](/molmil-images/mine/6q4d) | CDK2 in complex with FragLite31 | Descriptor: | 2-(4-bromanyl-2-methoxy-phenyl)ethanoic acid, Cyclin-dependent kinase 2 | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | Deposit date: | 2018-12-05 | Release date: | 2019-03-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.07 Å) | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
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6DGU
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![BU of 6dgu by Molmil](/molmil-images/mine/6dgu) | PER-2 class A extended-spectrum beta-lactamase crystal structure at 2.69 Angstrom resolution | Descriptor: | Beta-lactamase | Authors: | Power, P, Ruggiero, M, Gutkind, G, Bonomo, R, Klinke, S. | Deposit date: | 2018-05-18 | Release date: | 2019-05-22 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.691 Å) | Cite: | Structural Insights into the Inhibition of the Extended-Spectrum beta-Lactamase PER-2 by Avibactam. Antimicrob.Agents Chemother., 63, 2019
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5D32
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![BU of 5d32 by Molmil](/molmil-images/mine/5d32) | |
4W97
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![BU of 4w97 by Molmil](/molmil-images/mine/4w97) | Structure of ketosteroid transcriptional regulator KstR2 of Mycobacterium tuberculosis | Descriptor: | CHLORIDE ION, HTH-type transcriptional repressor KstR2, S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 3-[(3aS,4S,7aS)-7a-methyl-1,5-bis(oxidanylidene)-2,3,3a,4,6,7-hexahydroinden-4-yl]propanethioate | Authors: | Stogios, P.J, Evdokimova, E, Savchenko, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2014-08-27 | Release date: | 2014-11-26 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structural and Functional Characterization of a Ketosteroid Transcriptional Regulator of Mycobacterium tuberculosis. J.Biol.Chem., 290, 2015
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6DIZ
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![BU of 6diz by Molmil](/molmil-images/mine/6diz) | EV-A71 strain 11316 complexed with tryptophan dendrimer MADAL_0385 | Descriptor: | SPHINGOSINE, VP1, VP2, ... | Authors: | Sun, L, Lee, H, Thibaut, H.J, Rivero-Buceta, E, Martinez-Gualda, B, Delang, L, Leyssen, P, Gago, F, San-Felix, A, Hafenstein, S, Mirabelli, C, Neyts, J. | Deposit date: | 2018-05-24 | Release date: | 2019-04-24 | Last modified: | 2024-03-13 | Method: | ELECTRON MICROSCOPY (3.59 Å) | Cite: | Viral engagement with host (co-)receptors blocked by a novel class of tryptophan dendrimers that targets the 5-fold-axis of the enterovirus-A71 capsid. Plos Pathog., 15, 2019
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5D4H
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![BU of 5d4h by Molmil](/molmil-images/mine/5d4h) | High-resolution nitrite complex of a copper nitrite reductase determined by synchrotron radiation crystallography | Descriptor: | ACETIC ACID, COPPER (II) ION, Copper-containing nitrite reductase, ... | Authors: | Fukuda, Y, Tse, K.M, Nakane, T, Nakatsu, T, Suzuki, M, Sugahara, M, Inoue, S, Masuda, T, Yumoto, F, Matsugaki, N, Nango, E, Tono, K, Joti, Y, Kameshima, T, Song, C, Hatsui, T, Yabashi, M, Nureki, O, Murphy, M.E.P, Inoue, T, Iwata, S, Mizohata, E. | Deposit date: | 2015-08-07 | Release date: | 2016-03-09 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Redox-coupled proton transfer mechanism in nitrite reductase revealed by femtosecond crystallography Proc.Natl.Acad.Sci.USA, 113, 2016
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4WCJ
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![BU of 4wcj by Molmil](/molmil-images/mine/4wcj) | Structure of IcaB from Ammonifex degensii | Descriptor: | CHLORIDE ION, Polysaccharide deacetylase, ZINC ION | Authors: | Little, D.J, Bamford, N.C, Pokrovskaya, V, Robinson, H, Nitz, M, Howell, P.L. | Deposit date: | 2014-09-04 | Release date: | 2014-11-12 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structural Basis for the De-N-acetylation of Poly-beta-1,6-N-acetyl-d-glucosamine in Gram-positive Bacteria. J.Biol.Chem., 289, 2014
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6QHQ
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![BU of 6qhq by Molmil](/molmil-images/mine/6qhq) | Time resolved structural analysis of the full turnover of an enzyme - 1128 ms | Descriptor: | Fluoroacetate dehalogenase, fluoroacetic acid | Authors: | Schulz, E.C, Mehrabi, P, Pai, E.F, Miller, D. | Deposit date: | 2019-01-17 | Release date: | 2019-09-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.735 Å) | Cite: | Time-resolved crystallography reveals allosteric communication aligned with molecular breathing. Science, 365, 2019
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6QHW
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![BU of 6qhw by Molmil](/molmil-images/mine/6qhw) | Time resolved structural analysis of the full turnover of an enzyme - 4512 ms | Descriptor: | Fluoroacetate dehalogenase, GLYCOLIC ACID, fluoroacetic acid | Authors: | Schulz, E.C, Mehrabi, P, Pai, E.F, Miller, D. | Deposit date: | 2019-01-17 | Release date: | 2019-09-25 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.718 Å) | Cite: | Time-resolved crystallography reveals allosteric communication aligned with molecular breathing. Science, 365, 2019
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4USM
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![BU of 4usm by Molmil](/molmil-images/mine/4usm) | WcbL complex with glycerol bound to sugar site | Descriptor: | CHLORIDE ION, GLYCEROL, PUTATIVE SUGAR KINASE | Authors: | Vivoli, M, Isupov, M.N, Nicholas, R, Hill, A, Scott, A, Kosma, P, Prior, J, Harmer, N.J. | Deposit date: | 2014-07-10 | Release date: | 2016-01-13 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Unraveling the B.Pseudomallei Heptokinase Wcbl: From Structure to Drug Discovery. Chem.Biol., 22, 2015
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