7YJ8
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7YJ5
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6DJ4
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5K3K
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![BU of 5k3k by Molmil](/molmil-images/mine/5k3k) | Crystal structure of laccase from Thermus thermophilus HB27 (CuSO4, 20 min) | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, COPPER (II) ION, ... | Authors: | Diaz-Vilchis, A, Ruiz-Arellano, R.R, Rosas-Benitez, E, Rudino-Pinera, E. | Deposit date: | 2016-05-19 | Release date: | 2017-05-24 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.644 Å) | Cite: | Preserving metallic sites affected by radiation damage: the CuT2 case in Thermus thermophilus multicopper oxidase To be Published
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6DKD
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![BU of 6dkd by Molmil](/molmil-images/mine/6dkd) | Yeast Ddi2 Cyanamide Hydratase | Descriptor: | DNA damage-inducible protein, SULFATE ION, ZINC ION | Authors: | Moore, S.A, Xiao, W, Li, J. | Deposit date: | 2018-05-29 | Release date: | 2019-05-08 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structure of Ddi2, a highly inducible detoxifying metalloenzyme fromSaccharomyces cerevisiae. J.Biol.Chem., 294, 2019
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6DL9
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![BU of 6dl9 by Molmil](/molmil-images/mine/6dl9) | Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 2,6-Cl-phenyldiketoacid | Descriptor: | 4-(2,6-dichlorophenyl)-2,4-dioxobutanoic acid, MAGNESIUM ION, Malate synthase G | Authors: | Krieger, I.V, Sacchettini, J.C, TB Structural Genomics Consortium (TBSGC) | Deposit date: | 2018-05-31 | Release date: | 2018-09-05 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Anion-pi Interactions in Computer-Aided Drug Design: Modeling the Inhibition of Malate Synthase by Phenyl-Diketo Acids. J Chem Inf Model, 58, 2018
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5KAQ
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![BU of 5kaq by Molmil](/molmil-images/mine/5kaq) | Crystal structure of broadly neutralizing Influenza A antibody 31.a.83 in complex with Hemagglutinin Hong Kong 1968. | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ANTIBODY 31.A.83 FAB HEAVY CHAIN, ANTIBODY 31.A.83 FAB LIGHT CHAIN, ... | Authors: | Joyce, M.G, Thomas, P.V, Wheatley, A.K, McDermott, A.B, Mascola, J.R, Kwong, P.D. | Deposit date: | 2016-06-01 | Release date: | 2017-02-22 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (3.514 Å) | Cite: | Vaccine-Induced Antibodies that Neutralize Group 1 and Group 2 Influenza A Viruses. Cell, 166, 2016
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7YJ7
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3H66
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![BU of 3h66 by Molmil](/molmil-images/mine/3h66) | Catalytic domain of human Serine/Threonine Phosphatase 5 (PP5c) with two Zn2+ atoms | Descriptor: | Serine/threonine-protein phosphatase 5, ZINC ION | Authors: | Bertini, I, Calderone, V, Fragai, M, Luchinat, C, Talluri, E. | Deposit date: | 2009-04-23 | Release date: | 2009-09-29 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Structural basis of serine/threonine phosphatase inhibition by the archetypal small molecules cantharidin and norcantharidin J.Med.Chem., 52, 2009
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3UKO
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5KD6
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6DGZ
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![BU of 6dgz by Molmil](/molmil-images/mine/6dgz) | Crystal structure of HIV-1 Protease NL4-3 WT in complex with UMass6 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl](2-ethylbutyl)amino}-1-benzyl-2-hydroxypropyl]carbamate, Protease, SULFATE ION | Authors: | Lockbaum, G.J, Schiffer, C.A. | Deposit date: | 2018-05-18 | Release date: | 2018-12-26 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.994 Å) | Cite: | Structural Adaptation of Darunavir Analogues against Primary Mutations in HIV-1 Protease. ACS Infect Dis, 5, 2019
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4F97
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![BU of 4f97 by Molmil](/molmil-images/mine/4f97) | Crystal Structure of VldE, the pseudo-glycosyltransferase, in complex with GDP and validoxylamine A 7'-phosphate | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Cavalier, M.C, Yim, Y.-S, Asamizu, S, Neau, D, Almabruk, K.H, Mahmud, T, Lee, Y.-H. | Deposit date: | 2012-05-18 | Release date: | 2012-10-17 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.108 Å) | Cite: | Mechanistic Insights into Validoxylamine A 7'-Phosphate Synthesis by VldE Using the Structure of the Entire Product Complex. Plos One, 7, 2012
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6DQB
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![BU of 6dqb by Molmil](/molmil-images/mine/6dqb) | LINKED KDM5A JMJ DOMAIN FORMING COVALENT BOND TO INHIBITOR N71 i.e. 2-((3-(4-(dimethylamino)but-2-enamido)phenyl)(2-(piperidin-1-yl)ethoxy)methyl)thieno[3,2-b]pyridine-7-carboxylic acid | Descriptor: | 2-{(R)-(3-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, 2-{(R)-(3-{[4-(dimethylamino)butanoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, 2-{(S)-(3-{[4-(dimethylamino)butanoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, ... | Authors: | Horton, J.R, Cheng, X. | Deposit date: | 2018-06-10 | Release date: | 2018-11-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.791 Å) | Cite: | Structure-Based Engineering of Irreversible Inhibitors against Histone Lysine Demethylase KDM5A. J. Med. Chem., 61, 2018
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5K84
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![BU of 5k84 by Molmil](/molmil-images/mine/5k84) | Crystal structure of laccase from Thermus thermophilus HB27 (sodium nitrate 10 min) | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, COPPER (II) ION, Laccase | Authors: | Diaz-Vilchis, A, Ruiz-Arellano, R.R, Rosas-Benitez, E, Rudino-Pinera, E. | Deposit date: | 2016-05-27 | Release date: | 2017-06-07 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Preserving metallic sites affected by radiation damage: the CuT2 case in Thermus thermophilus multicopper oxidase To be Published
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6DQO
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8E1W
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![BU of 8e1w by Molmil](/molmil-images/mine/8e1w) | Neutron crystal structure of Panus similis AA9A at room temperature | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, COPPER (II) ION, ... | Authors: | Meilleur, F, Tandrup, T, Lo Leggio, L. | Deposit date: | 2022-08-11 | Release date: | 2023-01-11 | Last modified: | 2024-04-03 | Method: | NEUTRON DIFFRACTION (2.1 Å), X-RAY DIFFRACTION | Cite: | Joint X-ray/neutron structure of Lentinus similis AA9_A at room temperature. Acta Crystallogr.,Sect.F, 79, 2023
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7Y3Y
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![BU of 7y3y by Molmil](/molmil-images/mine/7y3y) | Crystal structure of BTG13 mutant (T299V) | Descriptor: | FE (III) ION, GLYCEROL, questin oxidase BTG13 | Authors: | Hou, X.D, Fu, K, Rao, Y.J. | Deposit date: | 2022-06-13 | Release date: | 2022-09-21 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Discovery of the Biosynthetic Pathway of Beticolin 1 Reveals a Novel Non-Heme Iron-Dependent Oxygenase for Anthraquinone Ring Cleavage. Angew.Chem.Int.Ed.Engl., 61, 2022
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6DK1
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![BU of 6dk1 by Molmil](/molmil-images/mine/6dk1) | Human sigma-1 receptor bound to (+)-pentazocine | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2S,6S,11S)-6,11-dimethyl-3-(3-methylbut-2-en-1-yl)-1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocin-8-ol, GLYCEROL, ... | Authors: | Schmidt, H.R, Kruse, A.C. | Deposit date: | 2018-05-28 | Release date: | 2018-10-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.12 Å) | Cite: | Structural basis for sigma1receptor ligand recognition. Nat. Struct. Mol. Biol., 25, 2018
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6DKC
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![BU of 6dkc by Molmil](/molmil-images/mine/6dkc) | Yeast Ddi2 Cyanamide Hydratase, T157V mutant, apo structure | Descriptor: | DNA damage-inducible protein, SULFATE ION, ZINC ION | Authors: | Moore, S.A, Xiao, W, Li, J. | Deposit date: | 2018-05-29 | Release date: | 2019-05-08 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structure of Ddi2, a highly inducible detoxifying metalloenzyme fromSaccharomyces cerevisiae. J.Biol.Chem., 294, 2019
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6DTX
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![BU of 6dtx by Molmil](/molmil-images/mine/6dtx) | Wildtype HIV-1 Reverse Transcriptase in complex with JLJ 578 | Descriptor: | 8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-6-fluoroindolizine-2-carbonitrile, GLYCEROL, Reverse transcriptase/ribonuclease H, ... | Authors: | Sasaki, T, Gannam, Z.T.K, Anderson, K.S, Jorgensen, W.L, Lee, W. | Deposit date: | 2018-06-18 | Release date: | 2019-07-31 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.327 Å) | Cite: | Molecular and cellular studies evaluating a potent 2-cyanoindolizine catechol diether NNRTI targeting wildtype and Y181C mutant HIV-1 reverse transcriptase. Bioorg.Med.Chem.Lett., 29, 2019
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7Y3X
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![BU of 7y3x by Molmil](/molmil-images/mine/7y3x) | Crystal structure of BTG13 mutant (H58F) | Descriptor: | FE (III) ION, GLYCEROL, Questin oxidase | Authors: | Hou, X.D, Rao, Y.J. | Deposit date: | 2022-06-13 | Release date: | 2022-09-21 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Discovery of the Biosynthetic Pathway of Beticolin 1 Reveals a Novel Non-Heme Iron-Dependent Oxygenase for Anthraquinone Ring Cleavage. Angew.Chem.Int.Ed.Engl., 61, 2022
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6DLX
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![BU of 6dlx by Molmil](/molmil-images/mine/6dlx) | FtsY-NG domain bound to fragment 3. | Descriptor: | 4-bromo-2,5-dimethoxyaniline, AMMONIUM ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Ataide, F.S, Faoro, C. | Deposit date: | 2018-06-04 | Release date: | 2018-08-22 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.848 Å) | Cite: | Discovery of fragments that target key interactions in the signal recognition particle (SRP) as potential leads for a new class of antibiotics. PLoS ONE, 13, 2018
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6D4W
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![BU of 6d4w by Molmil](/molmil-images/mine/6d4w) | M. thermoresistible GuaB2 delta-CBS in complex with inhibitor Compound 35 (VCC620637) | Descriptor: | 2-(4-fluorophenyl)-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one, INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | Authors: | Ascher, D.B, Pacitto, A, Blundell, T.L. | Deposit date: | 2018-04-18 | Release date: | 2019-05-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors of Mycobacterium tuberculosis IMPDH. Eur.J.Med.Chem., 174, 2019
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5KGN
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![BU of 5kgn by Molmil](/molmil-images/mine/5kgn) | 1.95A resolution structure of independent phosphoglycerate mutase from C. elegans in complex with a macrocyclic peptide inhibitor (2d) | Descriptor: | 2,3-bisphosphoglycerate-independent phosphoglycerate mutase, CHLORIDE ION, GLYCEROL, ... | Authors: | Lovell, S, Mehzabeen, N, Battaile, K.P, Yu, H, Dranchak, P, MacArthur, R, Li, Z, Carlow, T, Suga, H, Inglese, J. | Deposit date: | 2016-06-13 | Release date: | 2017-04-05 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Macrocycle peptides delineate locked-open inhibition mechanism for microorganism phosphoglycerate mutases. Nat Commun, 8, 2017
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