5KP4
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![BU of 5kp4 by Molmil](/molmil-images/mine/5kp4) | Crystal Structure of Ketosteroid Isomerase from Pseudomonas putida (pKSI) bound to 19-nortestosterone | Descriptor: | (8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-13-methyl-17-oxidanyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1~{H}-cyclop enta[a]phenanthren-3-one, Steroid Delta-isomerase | Authors: | Wu, Y, Boxer, S.G. | Deposit date: | 2016-07-01 | Release date: | 2016-09-07 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.706 Å) | Cite: | A Critical Test of the Electrostatic Contribution to Catalysis with Noncanonical Amino Acids in Ketosteroid Isomerase. J.Am.Chem.Soc., 138, 2016
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5KP1
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![BU of 5kp1 by Molmil](/molmil-images/mine/5kp1) | |
5KP3
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![BU of 5kp3 by Molmil](/molmil-images/mine/5kp3) | |
7U5Z
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![BU of 7u5z by Molmil](/molmil-images/mine/7u5z) | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with JLJ353 | Descriptor: | 2-chloro-4-({5-[(2,6-difluorophenyl)methyl]-1,3-oxazol-2-yl}amino)benzonitrile, Reverse transcriptase/ribonuclease H, p51 RT | Authors: | Hollander, K, Carter, Z, Jorgensen, W.L, Anderson, K.S. | Deposit date: | 2022-03-03 | Release date: | 2023-03-15 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Design, synthesis, and biological testing of biphenylmethyloxazole inhibitors targeting HIV-1 reverse transcriptase. Bioorg.Med.Chem.Lett., 84, 2023
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6Z0O
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![BU of 6z0o by Molmil](/molmil-images/mine/6z0o) | Structure of Affimer-NP bound to Crimean-Congo Haemorrhagic Fever Virus Nucleocapsid Protein | Descriptor: | Affimer-NP, Nucleocapsid | Authors: | Alvarez-Rodriguez, B, Tiede, C, Trinh, C, Tomlinson, D, Edwards, T.A, Barr, J.N. | Deposit date: | 2020-05-10 | Release date: | 2020-05-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.5974 Å) | Cite: | Characterization and applications of a Crimean-Congo hemorrhagic fever virus nucleoprotein-specific Affimer: Inhibitory effects in viral replication and development of colorimetric diagnostic tests. Plos Negl Trop Dis, 14, 2020
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1LGU
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![BU of 1lgu by Molmil](/molmil-images/mine/1lgu) | T4 Lysozyme Mutant L99A/M102Q | Descriptor: | BETA-MERCAPTOETHANOL, CHLORIDE ION, Lysozyme | Authors: | Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K. | Deposit date: | 2002-04-16 | Release date: | 2002-05-08 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A Model Binding Site for Testing Scoring Functions in Molecular Docking J.Mol.Biol., 322, 2002
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1LGW
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![BU of 1lgw by Molmil](/molmil-images/mine/1lgw) | T4 Lysozyme Mutant L99A/M102Q Bound by 2-fluoroaniline | Descriptor: | 2-FLUOROANILINE, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | Authors: | Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K. | Deposit date: | 2002-04-16 | Release date: | 2002-05-08 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | A Model Binding Site for Testing Scoring Functions in Molecular Docking J.Mol.Biol., 322, 2002
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1LGX
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![BU of 1lgx by Molmil](/molmil-images/mine/1lgx) | T4 Lysozyme Mutant L99A/M102Q Bound by 3,5-difluoroaniline | Descriptor: | 3,5-DIFLUOROANILINE, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | Authors: | Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K. | Deposit date: | 2002-04-16 | Release date: | 2002-05-08 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A Model Binding Site for Testing Scoring Functions in Molecular Docking J.Mol.Biol., 322, 2002
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1LI3
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![BU of 1li3 by Molmil](/molmil-images/mine/1li3) | T4 lysozyme mutant L99A/M102Q bound by 3-chlorophenol | Descriptor: | 3-CHLOROPHENOL, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | Authors: | Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K. | Deposit date: | 2002-04-17 | Release date: | 2002-05-08 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | A Model Binding Site for Testing Scoring Functions in Molecular Docking J.Mol.Biol., 322, 2002
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1LI6
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![BU of 1li6 by Molmil](/molmil-images/mine/1li6) | T4 lysozyme mutant L99A/M102Q bound by 5-methylpyrrole | Descriptor: | 5-METHYLPYRROLE, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | Authors: | Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K. | Deposit date: | 2002-04-17 | Release date: | 2002-05-08 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A Model Binding Site for Testing Scoring Functions in Molecular Docking J.Mol.Biol., 322, 2002
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1LI2
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![BU of 1li2 by Molmil](/molmil-images/mine/1li2) | T4 Lysozyme Mutant L99A/M102Q Bound by Phenol | Descriptor: | BETA-MERCAPTOETHANOL, CHLORIDE ION, Lysozyme, ... | Authors: | Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K. | Deposit date: | 2002-04-17 | Release date: | 2002-05-08 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A Model Binding Site for Testing Scoring Functions in Molecular Docking J.Mol.Biol., 322, 2002
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6UCN
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![BU of 6ucn by Molmil](/molmil-images/mine/6ucn) | Multi-conformer model of Ketosteroid Isomerase from Pseudomonas Putida (pKSI) bound to Equilenin at 250 K | Descriptor: | CHLORIDE ION, EQUILENIN, MAGNESIUM ION, ... | Authors: | Yabukarski, F, Herschlag, D, Biel, J.T, Fraser, J.S. | Deposit date: | 2019-09-16 | Release date: | 2020-09-23 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.32 Å) | Cite: | Assessment of enzyme active site positioning and tests of catalytic mechanisms through X-ray-derived conformational ensembles. Proc.Natl.Acad.Sci.USA, 117, 2020
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6UCY
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![BU of 6ucy by Molmil](/molmil-images/mine/6ucy) | Multi-conformer model of Ketosteroid Isomerase from Pseudomonas Putida (pKSI) bound to 4-Androstenedione at 250 K | Descriptor: | 4-ANDROSTENE-3-17-DIONE, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Yabukarski, F, Herschlag, D, Biel, J.T, Fraser, J.S. | Deposit date: | 2019-09-18 | Release date: | 2020-09-23 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Assessment of enzyme active site positioning and tests of catalytic mechanisms through X-ray-derived conformational ensembles. Proc.Natl.Acad.Sci.USA, 117, 2020
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6FU1
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![BU of 6fu1 by Molmil](/molmil-images/mine/6fu1) | Crystal structure of Schistosoma mansoni HDAC8 complexed with a n-alkyl hydroxamate | Descriptor: | GLYCEROL, Histone deacetylase, POTASSIUM ION, ... | Authors: | Marek, M, Shaik, T.B, Romier, C. | Deposit date: | 2018-02-26 | Release date: | 2019-03-13 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.548 Å) | Cite: | A Novel Class of Schistosoma mansoni Histone Deacetylase 8 (HDAC8) Inhibitors Identified by Structure-Based Virtual Screening and In Vitro Testing. Molecules, 23, 2018
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2YGY
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![BU of 2ygy by Molmil](/molmil-images/mine/2ygy) | Structure of wild type E. coli N-acetylneuraminic acid lyase in space group P21 crystal form II | Descriptor: | CHLORIDE ION, N-ACETYLNEURAMINATE LYASE, PENTAETHYLENE GLYCOL | Authors: | Campeotto, I, Nelson, A, Berry, A, Phillips, S.E.V, Pearson, A.R. | Deposit date: | 2011-04-23 | Release date: | 2012-04-04 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Pathological macromolecular crystallographic data affected by twinning, partial-disorder and exhibiting multiple lattices for testing of data processing and refinement tools. Sci Rep, 8, 2018
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3E3A
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![BU of 3e3a by Molmil](/molmil-images/mine/3e3a) | The Structure of Rv0554 from Mycobacterium tuberculosis | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, POSSIBLE PEROXIDASE BPOC | Authors: | Johnston, J.M, Baker, E.N. | Deposit date: | 2008-08-06 | Release date: | 2009-06-23 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Structural and functional analysis of Rv0554 from Mycobacterium tuberculosis: testing a putative role in menaquinone biosynthesis. Acta Crystallogr.,Sect.D, 66, 2010
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1SS1
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![BU of 1ss1 by Molmil](/molmil-images/mine/1ss1) | STAPHYLOCOCCAL PROTEIN A, B-DOMAIN, Y15W MUTANT, NMR, 25 STRUCTURES | Descriptor: | Immunoglobulin G binding protein A | Authors: | Sato, S, Religa, T.L, Daggett, V, Fersht, A.R. | Deposit date: | 2004-03-23 | Release date: | 2004-04-06 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | From The Cover: Testing protein-folding simulations by experiment: B domain of protein A. Proc.Natl.Acad.Sci.USA, 101, 2004
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1MJH
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![BU of 1mjh by Molmil](/molmil-images/mine/1mjh) | Structure-based assignment of the biochemical function of hypothetical protein MJ0577: A test case of structural genomics | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, MANGANESE (II) ION, PROTEIN (ATP-BINDING DOMAIN OF PROTEIN MJ0577) | Authors: | Zarembinski, T.I, Hung, L.-W, Mueller-Dieckmann, H.J, Kim, K.-K, Yokota, H, Kim, R, Kim, S.-H, Berkeley Structural Genomics Center (BSGC) | Deposit date: | 1998-11-04 | Release date: | 1998-12-23 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure-based assignment of the biochemical function of a hypothetical protein: a test case of structural genomics. Proc.Natl.Acad.Sci.USA, 95, 1998
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6T9S
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![BU of 6t9s by Molmil](/molmil-images/mine/6t9s) | Human Butyrylcholinesterase in complex with 2-(N-hydroxyimino)-N-[(1S)-3-{4-[(2-methyl-1H-imidazol-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-1- phenylpropyl]acetamide | Descriptor: | (2~{E})-2-hydroxyimino-~{N}-[(1~{S})-3-[4-[(2-methylimidazol-1-yl)methyl]-1,2,3-triazol-1-yl]-1-phenyl-propyl]ethanamid e, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(5-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Brazzolotto, X, Sinko, G, Marakovic, N, Knezevic, A. | Deposit date: | 2019-10-28 | Release date: | 2020-07-15 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Enantioseparation, in vitro testing, and structural characterization of triple-binding reactivators of organophosphate-inhibited cholinesterases. Biochem.J., 477, 2020
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6T9P
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![BU of 6t9p by Molmil](/molmil-images/mine/6t9p) | Human Butyrylcholinesterase in complex with 2-(N-hydroxyimino)-N-[(1R)-3-{4-[(2-methyl-1H-imidazol-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-1- phenylpropyl]acetamide | Descriptor: | (R,E)-2-(hydroxyimino)-N-(3-(4-((2-methyl-1H-imidazol-1-yl)methyl)-1H-1,2,3-triazol-1-yl)-1-phenylpropyl)acetamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[1-deoxy-alpha-D-tagatopyranose-(2-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Brazzolotto, X, Sinko, G, Marakovic, N, Knezevic, A. | Deposit date: | 2019-10-28 | Release date: | 2020-07-15 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Enantioseparation, in vitro testing, and structural characterization of triple-binding reactivators of organophosphate-inhibited cholinesterases. Biochem.J., 477, 2020
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6UBQ
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![BU of 6ubq by Molmil](/molmil-images/mine/6ubq) | |
6UCW
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![BU of 6ucw by Molmil](/molmil-images/mine/6ucw) | Multi-conformer model of Apo Ketosteroid Isomerase from Pseudomonas Putida (pKSI) at 250 K | Descriptor: | CHLORIDE ION, MAGNESIUM ION, Steroid Delta-isomerase | Authors: | Yabukarski, F, Herschlag, D, Biel, J.T, Fraser, J.S. | Deposit date: | 2019-09-17 | Release date: | 2020-09-23 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Assessment of enzyme active site positioning and tests of catalytic mechanisms through X-ray-derived conformational ensembles. Proc.Natl.Acad.Sci.USA, 117, 2020
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6U4I
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![BU of 6u4i by Molmil](/molmil-images/mine/6u4i) | |
6TZD
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![BU of 6tzd by Molmil](/molmil-images/mine/6tzd) | |
6U1Z
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![BU of 6u1z by Molmil](/molmil-images/mine/6u1z) | |