1ZO0
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1IYK
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![BU of 1iyk by Molmil](/molmil-images/mine/1iyk) | Crystal structure of candida albicans N-myristoyltransferase with myristoyl-COA and peptidic inhibitor | Descriptor: | MYRISTOYL-COA:PROTEIN N-MYRISTOYLTRANSFERASE, TETRADECANOYL-COA, [CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL-BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE | Authors: | Sogabe, S, Fukami, T.A, Morikami, K, Shiratori, Y, Aoki, Y, D'Arcy, A, Winkler, F.K, Banner, D.W, Ohtsuka, T. | Deposit date: | 2002-08-29 | Release date: | 2002-12-30 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal Structures of Candida albicans N-Myristoyltransferase with Two Distinct Inhibitors CHEM.BIOL., 9, 2002
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1ZPG
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![BU of 1zpg by Molmil](/molmil-images/mine/1zpg) | Arginase I covalently modified with propylamine at Q19C | Descriptor: | Arginase 1, MANGANESE (II) ION | Authors: | Colleluori, D.M, Reczkowski, R.S, Emig, F.A, Cama, E, Cox, J.D, Scolnick, L.R, Compher, K, Jude, K, Han, S, Viola, R.E, Christianson, D.W, Ash, D.E. | Deposit date: | 2005-05-16 | Release date: | 2005-12-06 | Last modified: | 2021-10-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Probing the role of the hyper-reactive histidine residue of arginase. Arch.Biochem.Biophys., 444, 2005
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6U7O
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![BU of 6u7o by Molmil](/molmil-images/mine/6u7o) | HIV-1 wild type protease with GRL-00819A, with phenyl-boronic-acid as P2'-ligand and with a 6-5-5-ring fused crown-like tetrahydropyranofuran as the P2-ligand | Descriptor: | CHLORIDE ION, FORMIC ACID, GLYCEROL, ... | Authors: | Wang, Y.-F, Kneller, D.W, Weber, I.T. | Deposit date: | 2019-09-03 | Release date: | 2019-10-09 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | Potent HIV-1 Protease Inhibitors Containing Carboxylic and Boronic Acids: Effect on Enzyme Inhibition and Antiviral Activity and Protein-Ligand X-ray Structural Studies. Chemmedchem, 14, 2019
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1JFG
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![BU of 1jfg by Molmil](/molmil-images/mine/1jfg) | TRICHODIENE SYNTHASE FROM FUSARIUM SPOROTRICHIOIDES COMPLEXED WITH DIPHOSPHATE | Descriptor: | GLYCEROL, MAGNESIUM ION, PYROPHOSPHATE 2-, ... | Authors: | Rynkiewicz, M.J, Cane, D.E, Christianson, D.W. | Deposit date: | 2001-06-20 | Release date: | 2001-11-30 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure of trichodiene synthase from Fusarium sporotrichioides provides mechanistic inferences on the terpene cyclization cascade. Proc.Natl.Acad.Sci.USA, 98, 2001
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1JD0
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![BU of 1jd0 by Molmil](/molmil-images/mine/1jd0) | CRYSTAL STRUCTURE OF THE EXTRACELLULAR DOMAIN OF HUMAN CARBONIC ANHYDRASE XII COMPLEXED WITH ACETAZOLAMIDE | Descriptor: | 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, CARBONIC ANHYDRASE XII, ZINC ION | Authors: | Whittington, D.A, Waheed, A, Ulmasov, B, Shah, G.N, Grubb, J.H, Sly, W.S, Christianson, D.W. | Deposit date: | 2001-06-11 | Release date: | 2001-08-17 | Last modified: | 2011-11-16 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Crystal structure of the dimeric extracellular domain of human carbonic anhydrase XII, a bitopic membrane protein overexpressed in certain cancer tumor cells. Proc.Natl.Acad.Sci.USA, 98, 2001
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6UIJ
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6U7P
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![BU of 6u7p by Molmil](/molmil-images/mine/6u7p) | HIV-1 wild type protease with GRL-03119A, with phenyl-boronic-acid as P2'-ligand and with a hexahydro-4H-furo-pyran as the P2-ligand | Descriptor: | CHLORIDE ION, FORMIC ACID, GLYCEROL, ... | Authors: | Wang, Y.-F, Kneller, D.W, Weber, I.T. | Deposit date: | 2019-09-03 | Release date: | 2019-10-09 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.13 Å) | Cite: | Potent HIV-1 Protease Inhibitors Containing Carboxylic and Boronic Acids: Effect on Enzyme Inhibition and Antiviral Activity and Protein-Ligand X-ray Structural Studies. Chemmedchem, 14, 2019
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6UHU
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1IF7
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![BU of 1if7 by Molmil](/molmil-images/mine/1if7) | Carbonic Anhydrase II Complexed With (R)-N-(3-Indol-1-yl-2-methyl-propyl)-4-sulfamoyl-benzamide | Descriptor: | (R)-N-(3-INDOL-1-YL-2-METHYL-PROPYL)-4-SULFAMOYL-BENZAMIDE, CARBONIC ANHYDRASE II, MERCURY (II) ION, ... | Authors: | Grzybowski, B.A, Ishchenko, A.V, Kim, C.-Y, Topalov, G, Chapman, R, Christianson, D.W, Whitesides, G.M, Shakhnovich, E.I. | Deposit date: | 2001-04-12 | Release date: | 2001-05-02 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Combinatorial computational method gives new picomolar ligands for a known enzyme. Proc.Natl.Acad.Sci.USA, 99, 2002
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1IF9
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![BU of 1if9 by Molmil](/molmil-images/mine/1if9) | Carbonic Anhydrase II Complexed With N-[2-(1H-Indol-5-yl)-butyl]-4-sulfamoyl-benzamide | Descriptor: | CARBONIC ANHYDRASE II, MERCURY (II) ION, N-[2-(1H-INDOL-5-YL)-BUTYL]-4-SULFAMOYL-BENZAMIDE, ... | Authors: | Grzybowski, B.A, Ishchenko, A.V, Kim, C.-Y, Topalov, G, Chapman, R, Christianson, D.W, Whitesides, G.M, Shakhnovich, E.I. | Deposit date: | 2001-04-12 | Release date: | 2001-05-02 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Combinatorial computational method gives new picomolar ligands for a known enzyme. Proc.Natl.Acad.Sci.USA, 99, 2002
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2ANQ
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![BU of 2anq by Molmil](/molmil-images/mine/2anq) | Crystal Structure of E.coli DHFR in complex with NADPH and the inhibitor compound 10a. | Descriptor: | (2,5-dimethylbenzene-1,4-diyl)dimethanediyl bis(N-carbamimidoylcarbamimidothioate), Dihydrofolate reductase, MANGANESE (II) ION, ... | Authors: | Summerfield, R.L, Daigle, D.M, Mayer, S, Jackson, S.G, Organ, M, Hughes, D.W, Brown, E.D, Junop, M.S. | Deposit date: | 2005-08-11 | Release date: | 2006-07-25 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | A 2.13 A Structure of E. coli Dihydrofolate Reductase Bound to a Novel Competitive Inhibitor Reveals a New Binding Surface Involving the M20 Loop Region J.Med.Chem., 49, 2006
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6JPH
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![BU of 6jph by Molmil](/molmil-images/mine/6jph) | Crystal structure of the catalytic domain of a multi-domain alginate lyase Dp0100 from thermophilic bacterium Defluviitalea phaphyphila | Descriptor: | ACETATE ION, Alginate lyase, CALCIUM ION, ... | Authors: | Ji, S.Q, Dix, S.R, Aziz, A, Sedelnikova, S.E, Li, F.L, Rice, D.W. | Deposit date: | 2019-03-27 | Release date: | 2019-10-30 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.759 Å) | Cite: | The molecular basis of endolytic activity of a multidomain alginate lyase fromDefluviitalea phaphyphila, a representative of a new lyase family, PL39. J.Biol.Chem., 294, 2019
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6JPN
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![BU of 6jpn by Molmil](/molmil-images/mine/6jpn) | Crystal structure of the catalytic domain of a multi-domain alginate lyase Dp0100 from thermophilic bacterium Defluviitalea phaphyphila | Descriptor: | Alginate lyase, CALCIUM ION, MAGNESIUM ION, ... | Authors: | Ji, S.Q, Dix, S.R, Aziz, A, Sedelnikova, S.E, Li, F.L, Rice, D.W. | Deposit date: | 2019-03-27 | Release date: | 2019-10-30 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | The molecular basis of endolytic activity of a multidomain alginate lyase fromDefluviitalea phaphyphila, a representative of a new lyase family, PL39. J.Biol.Chem., 294, 2019
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1JFA
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1JM7
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![BU of 1jm7 by Molmil](/molmil-images/mine/1jm7) | Solution structure of the BRCA1/BARD1 RING-domain heterodimer | Descriptor: | BRCA1-ASSOCIATED RING DOMAIN PROTEIN 1, BREAST CANCER TYPE 1 SUSCEPTIBILITY PROTEIN, ZINC ION | Authors: | Brzovic, P.S, Rajagopal, P, Hoyt, D.W, King, M.-C, Klevit, R.E. | Deposit date: | 2001-07-17 | Release date: | 2001-10-03 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Structure of a BRCA1-BARD1 heterodimeric RING-RING complex. Nat.Struct.Biol., 8, 2001
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2CN0
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![BU of 2cn0 by Molmil](/molmil-images/mine/2cn0) | Complex of Recombinant Human Thrombin with a Designed Inhibitor | Descriptor: | 4-(1R,3AS,4R,8AS,8BR)-[1-DIFLUOROMETHYL-2-(4-FLUOROBENZYL)-3-OXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZAMIDINE, CALCIUM ION, HIRUDIN IIA, ... | Authors: | Hoffmann-Roder, A, Schweizer, E, Egger, J, Seiler, P, Obst-Sander, U, Wagner, B, Kansy, M, Banner, D.W, Diederich, F. | Deposit date: | 2006-05-17 | Release date: | 2006-11-06 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Mapping the Fluorophilicity of a Hydrophobic Pocket: Synthesis and Biological Evaluation of Tricyclic Thrombin Inhibitors Directing Fluorinated Alkyl Groups Into the P Pocket Chemmedchem, 1, 2006
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5AGU
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![BU of 5agu by Molmil](/molmil-images/mine/5agu) | The sliding clamp of Mycobacterium tuberculosis in complex with a natural product. | Descriptor: | (R,R)-2,3-BUTANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DNA POLYMERASE III SUBUNIT BETA, ... | Authors: | Lukat, P, Kling, A, Heinz, D.W, Mueller, R. | Deposit date: | 2015-02-03 | Release date: | 2015-06-03 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.173 Å) | Cite: | Antibiotics. Targeting Dnan for Tuberculosis Therapy Using Novel Griselimycins. Science, 348, 2015
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1G48
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![BU of 1g48 by Molmil](/molmil-images/mine/1g48) | CARBONIC ANHYDRASE II (F131V) COMPLEXED WITH 4-(AMINOSULFONYL)-N-[(2,6-DIFLUOROPHENYL)METHYL]-BENZAMIDE | Descriptor: | CARBONIC ANHYDRASE II, MERCURY (II) ION, N-(2,6-DIFLUORO-BENZYL)-4-SULFAMOYL-BENZAMIDE, ... | Authors: | Kim, C.-Y, Chang, J.S, Doyon, J.B, Baird Jr, T.T, Fierke, C.A, Jain, A, Christianson, D.W. | Deposit date: | 2000-10-26 | Release date: | 2000-11-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Contribution of Flourine to Protein-ligand Affinity in the Binding of Flouroaromatic Inhibitors to Carbonic Anhydrase II J.Am.Chem.Soc., 122, 2000
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5AH4
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![BU of 5ah4 by Molmil](/molmil-images/mine/5ah4) | The sliding clamp of Mycobacterium smegmatis in complex with a natural product. | Descriptor: | CYCLOHEXYL GRISELIMYCIN, DNA POLYMERASE III SUBUNIT BETA, SODIUM ION | Authors: | Lukat, P, Kling, A, Heinz, D.W, Mueller, R. | Deposit date: | 2015-02-04 | Release date: | 2015-06-03 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.313 Å) | Cite: | Antibiotics. Targeting Dnan for Tuberculosis Therapy Using Novel Griselimycins. Science, 348, 2015
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5WGM
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![BU of 5wgm by Molmil](/molmil-images/mine/5wgm) | Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 in complex with ACY-1083 | Descriptor: | 1,2-ETHANEDIOL, 2-[(4,4-difluoro-1-phenylcyclohexyl)amino]-N-hydroxypyrimidine-5-carboxamide, DI(HYDROXYETHYL)ETHER, ... | Authors: | Porter, N.J, Christianson, D.W. | Deposit date: | 2017-07-14 | Release date: | 2017-12-06 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Unusual zinc-binding mode of HDAC6-selective hydroxamate inhibitors. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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1G54
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![BU of 1g54 by Molmil](/molmil-images/mine/1g54) | CARBONIC ANHYDRASE II COMPLEXED WITH 4-(AMINOSULFONYL)-N-[(2,3,4,5,6-PENTAFLUOROPHENYL)METHYL]-BENZAMIDE | Descriptor: | CARBONIC ANHYDRASE II, MERCURY (II) ION, N-(2,3,4,5,6-PENTAFLUORO-BENZYL)-4-SULFAMOYL-BENZAMIDE, ... | Authors: | Kim, C.-Y, Chang, J.S, Doyon, J.B, Baird Jr, T.T, Fierke, C.A, Jain, A, Christianson, D.W. | Deposit date: | 2000-10-30 | Release date: | 2000-11-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Contribution of Flourine to Protein-ligand Affinity in the Binding of Flouroaromatic Inhibitors to Carbonic Anhydrase II J.Am.Chem.Soc., 122, 2000
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5WGK
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6KTS
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![BU of 6kts by Molmil](/molmil-images/mine/6kts) | Structure of C34N126K/N36 | Descriptor: | Envelope glycoprotein, Glycoprotein 41 | Authors: | Yu, D.W, Qin, B. | Deposit date: | 2019-08-28 | Release date: | 2020-09-16 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structural and Functional Characterization of the Secondary Mutation N126K Selected by Various HIV-1 Fusion Inhibitors. Viruses, 12, 2020
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1YYU
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![BU of 1yyu by Molmil](/molmil-images/mine/1yyu) | D100E Trichodiene Synthase: Complex With Mg, Pyrophosphate, and (4S)-7-azabisabolene | Descriptor: | (1R)-N,4-DIMETHYL-N-(4-METHYLPENT-3-ENYL)CYCLOHEX-3-ENAMINIUM, (1S)-N,4-DIMETHYL-N-(4-METHYLPENT-3-ENYL)CYCLOHEX-3-ENAMINIUM, 1,2-ETHANEDIOL, ... | Authors: | Vedula, L.S, Rynkiewicz, M.J, Pyun, H.J, Coates, R.M, Cane, D.E, Christianson, D.W. | Deposit date: | 2005-02-25 | Release date: | 2005-03-29 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Molecular Recognition of the Substrate Diphosphate Group Governs Product Diversity in Trichodiene Synthase Mutants. Biochemistry, 44, 2005
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