4ZF8
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![BU of 4zf8 by Molmil](/molmil-images/mine/4zf8) | Cytochrome P450 pentamutant from BM3 with bound Metyrapone | Descriptor: | Bifunctional P-450/NADPH-P450 reductase, METYRAPONE, NICKEL (II) ION, ... | Authors: | Rogers, W.E, Othman, T, Heidary, D.K, Huxford, T. | Deposit date: | 2015-04-21 | Release date: | 2016-07-13 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.766 Å) | Cite: | Effect of Mutation and Substrate Binding on the Stability of Cytochrome P450BM3 Variants. Biochemistry, 55, 2016
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4YDG
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![BU of 4ydg by Molmil](/molmil-images/mine/4ydg) | Crystal structure of compound 10 in complex with HTLV-1 Protease | Descriptor: | HTLV-1 protease, N,N'-(3S,4S)-PYRROLIDINE-3,4-DIYLBIS(4-AMINO-N-BENZYLBENZENESULFONAMIDE), SULFATE ION | Authors: | Kuhnert, M, Blum, A, Steuber, H, Diederich, W.E. | Deposit date: | 2015-02-22 | Release date: | 2016-02-03 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3.25 Å) | Cite: | Privileged Structures Meet Human T-Cell Leukemia Virus-1 (HTLV-1): C2-Symmetric 3,4-Disubstituted Pyrrolidines as Nonpeptidic HTLV-1 Protease Inhibitors. J.Med.Chem., 58, 2015
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2R3T
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![BU of 2r3t by Molmil](/molmil-images/mine/2r3t) | I50V HIV-1 protease mutant in complex with a carbamoyl decorated pyrrolidine-based inhibitor | Descriptor: | 4,4'-{(3S,4S)-PYRROLIDINE-3,4-DIYLBIS[(BENZYLIMINO)SULFONYL]}DIBENZAMIDE, CHLORIDE ION, Protease | Authors: | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | Deposit date: | 2007-08-30 | Release date: | 2008-09-02 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural and Kinetic Analysis of Pyrrolidine-Based Inhibitors of the Drug-Resistant Ile84Val Mutant of HIV-1 Protease J.Mol.Biol., 383, 2008
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2R3W
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![BU of 2r3w by Molmil](/molmil-images/mine/2r3w) | I84V HIV-1 protease in complex with a amino decorated pyrrolidine-based inhibitor | Descriptor: | CHLORIDE ION, N,N'-(3S,4S)-PYRROLIDINE-3,4-DIYLBIS(4-AMINO-N-BENZYLBENZENESULFONAMIDE), Protease | Authors: | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | Deposit date: | 2007-08-30 | Release date: | 2008-09-02 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Structural and Kinetic Analysis of Pyrrolidine-Based Inhibitors of the Drug-Resistant Ile84Val Mutant of HIV-1 Protease J.Mol.Biol., 383, 2008
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2R4W
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![BU of 2r4w by Molmil](/molmil-images/mine/2r4w) | Ligand Migration and Binding in The Dimeric Hemoglobin of Scapharca Inaequivalvis: M37F with CO bound | Descriptor: | CARBON MONOXIDE, Globin-1, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Knapp, J.E, Royer Jr, W.E, Nienhaus, K, Palladino, P, Nienhaus, G.U. | Deposit date: | 2007-09-02 | Release date: | 2007-11-27 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Ligand Migration and Binding in the Dimeric Hemoglobin of Scapharca inaequivalvis Biochemistry, 46, 2007
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8R1P
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![BU of 8r1p by Molmil](/molmil-images/mine/8r1p) | |
5KEG
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![BU of 5keg by Molmil](/molmil-images/mine/5keg) | Crystal structure of APOBEC3A in complex with a single-stranded DNA | Descriptor: | CALCIUM ION, CHLORIDE ION, DNA (5'-D(*TP*TP*CP*TP*T)-3'), ... | Authors: | Kouno, T, Hilbert, B.J, Silvas, T, Royer, W.E, Matsuo, H, Schiffer, C.A. | Deposit date: | 2016-06-09 | Release date: | 2017-05-10 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structure of APOBEC3A bound to single-stranded DNA reveals structural basis for cytidine deamination and specificity. Nat Commun, 8, 2017
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2R38
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![BU of 2r38 by Molmil](/molmil-images/mine/2r38) | I84V HIV-1 protease mutant in complex with a carbamoyl decorated pyrrolidine-based inhibitor | Descriptor: | 4,4'-{(3S,4S)-PYRROLIDINE-3,4-DIYLBIS[(BENZYLIMINO)SULFONYL]}DIBENZAMIDE, CHLORIDE ION, Protease | Authors: | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | Deposit date: | 2007-08-29 | Release date: | 2008-09-02 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Structural and Kinetic Analysis of Pyrrolidine-Based Inhibitors of the Drug-Resistant Ile84Val Mutant of HIV-1 Protease J.Mol.Biol., 383, 2008
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2R4X
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![BU of 2r4x by Molmil](/molmil-images/mine/2r4x) | Ligand Migration and Binding in The Dimeric Hemoglobin of Scapharca Inaequivalvis: H69V/I114M co complex | Descriptor: | CARBON MONOXIDE, Globin-1, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Knapp, J.E, Royer Jr, W.E, Nienhaus, K, Palladino, P, Nienhaus, G.U. | Deposit date: | 2007-09-02 | Release date: | 2007-11-27 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Ligand Migration and Binding in the Dimeric Hemoglobin of Scapharca inaequivalvis Biochemistry, 46, 2007
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5JRM
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![BU of 5jrm by Molmil](/molmil-images/mine/5jrm) | Crystal Structure of a Xylanase at 1.56 Angstroem resolution | Descriptor: | Endo-1,4-beta-xylanase, GLYCEROL, SULFATE ION | Authors: | Gomez, S, Payne, A.M, Savko, M, Fox, G.C, Shepard, W.E, Fernandez, F.J, Vega, M.C. | Deposit date: | 2016-05-06 | Release date: | 2017-05-24 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Crystal Structure of a Xylanase at 1.56 Angstroem resolution To Be Published
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2R4Z
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![BU of 2r4z by Molmil](/molmil-images/mine/2r4z) | Ligand Migration and Binding in The Dimeric Hemoglobin of Scapharca Inaequivalvis: Structure of I25W with CO | Descriptor: | CARBON MONOXIDE, Globin-1, PHOSPHATE ION, ... | Authors: | Knapp, J.E, Royer Jr, W.E, Nienhaus, K, Palladino, P, Nienhaus, G.U. | Deposit date: | 2007-09-02 | Release date: | 2007-11-27 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Ligand Migration and Binding in the Dimeric Hemoglobin of Scapharca inaequivalvis Biochemistry, 46, 2007
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5JRN
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![BU of 5jrn by Molmil](/molmil-images/mine/5jrn) | Crystal Structure of a Xylanase in Complex with a Monosaccharide at 2.84 Angstroem resolution | Descriptor: | Endo-1,4-beta-xylanase, GLYCEROL, methyl beta-D-xylopyranoside | Authors: | Gomez, S, Payne, A.M, Savko, M, Fox, G.C, Shepard, W.E, Fernandez, F.J, Vega, M.C. | Deposit date: | 2016-05-06 | Release date: | 2017-05-24 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.841 Å) | Cite: | Crystal Structure of a Xylanase in Complex with a Monosaccharide at 2.84 Angstroem resolution To Be Published
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4BG2
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![BU of 4bg2 by Molmil](/molmil-images/mine/4bg2) | X-ray Crystal Structure of PatF from Prochloron didemni | Descriptor: | PATF | Authors: | Bent, A.F, Koehnke, J, Houssen, W.E, Smith, M.C.M, Jaspars, M, Naismith, J.H. | Deposit date: | 2013-03-22 | Release date: | 2013-04-03 | Last modified: | 2013-11-06 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Structure of Patf from Prochloron Didemni. Acta Crystallogr.,Sect.F, 69, 2013
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4BS9
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![BU of 4bs9 by Molmil](/molmil-images/mine/4bs9) | Structure of the heterocyclase TruD | Descriptor: | TRUD, ZINC ION | Authors: | Koehnke, J, Bent, A.F, Zollman, D, Smith, K, Houssen, W.E, Zhu, X, Mann, G, Lebl, T, Scharff, R, Shirran, S, Botting, C.H, Jaspars, M, Schwarz-Linek, U, Naismith, J.H. | Deposit date: | 2013-06-09 | Release date: | 2013-11-06 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | The Cyanobactin Heterocyclase Enzyme: A Processive Adenylase that Operates with a Defined Order of Reaction. Angew.Chem.Int.Ed.Engl., 52, 2013
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1GND
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![BU of 1gnd by Molmil](/molmil-images/mine/1gnd) | GUANINE NUCLEOTIDE DISSOCIATION INHIBITOR, ALPHA-ISOFORM | Descriptor: | GUANINE NUCLEOTIDE DISSOCIATION INHIBITOR | Authors: | Schalk, I, Zeng, K, Wu, S.-K, Stura, E.A, Metteson, J, Huang, M, Tandon, A, Wilson, I.A, Balch, W.E. | Deposit date: | 1996-07-10 | Release date: | 1997-02-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Structure and mutational analysis of Rab GDP-dissociation inhibitor. Nature, 381, 1996
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5LAC
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![BU of 5lac by Molmil](/molmil-images/mine/5lac) | |
5LAK
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![BU of 5lak by Molmil](/molmil-images/mine/5lak) | Ligand-bound structure of Cavally Virus 3CL Protease | Descriptor: | 3Cl Protease, BEZ-TYR-TYR-ASN-ECC Peptide inhibitor, PENTAETHYLENE GLYCOL, ... | Authors: | Kanitz, M, Heine, A, Diederich, W.E. | Deposit date: | 2016-06-14 | Release date: | 2017-07-12 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.299 Å) | Cite: | Structural basis for catalysis and substrate specificity of a 3C-like cysteine protease from a mosquito mesonivirus. Virology, 533, 2019
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8R18
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![BU of 8r18 by Molmil](/molmil-images/mine/8r18) | Pim1 in complex with (E)-4-(4-hydroxystyryl)benzoic acid and Pimtide | Descriptor: | (E)-4-(4-hydroxystyryl)benzoic acid, 1,2-ETHANEDIOL, GLYCEROL, ... | Authors: | Hochban, P.M.M, Heine, A, Diederich, W.E. | Deposit date: | 2023-11-01 | Release date: | 2024-03-20 | Last modified: | 2024-06-12 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | What doesn't fit is made to fit: Pim-1 kinase adapts to the configuration of stilbene-based inhibitors. Arch Pharm, 357, 2024
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8R10
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![BU of 8r10 by Molmil](/molmil-images/mine/8r10) | |
8R1T
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![BU of 8r1t by Molmil](/molmil-images/mine/8r1t) | Pim1 in complex with 4-(4-aminophenethyl)benzoic acid and Pimtide | Descriptor: | 4-(4-aminophenethyl)benzoic acid, GLYCEROL, Pimtide, ... | Authors: | Hochban, P.M.M, Heine, A, Diederich, W.E. | Deposit date: | 2023-11-02 | Release date: | 2024-03-20 | Last modified: | 2024-06-12 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | What doesn't fit is made to fit: Pim-1 kinase adapts to the configuration of stilbene-based inhibitors. Arch Pharm, 357, 2024
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8R1N
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![BU of 8r1n by Molmil](/molmil-images/mine/8r1n) | |
2N9C
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![BU of 2n9c by Molmil](/molmil-images/mine/2n9c) | NRAS Isoform 5 | Descriptor: | GTPase NRas | Authors: | Markowitz, J, Mal, T.K, Yuan, C, Courtney, N.B, Patel, M, Stiff, A.R, Blachly, J, Walker, C, Eisfeld, A, de la Chapelle, A, Carson III, W.E. | Deposit date: | 2015-11-13 | Release date: | 2016-03-23 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Structural characterization of NRAS isoform 5. Protein Sci., 25, 2016
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2PWC
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![BU of 2pwc by Molmil](/molmil-images/mine/2pwc) | HIV-1 protease in complex with a amino decorated pyrrolidine-based inhibitor | Descriptor: | CHLORIDE ION, GLYCEROL, Gag-Pol polyprotein (Pr160Gag-Pol), ... | Authors: | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | Deposit date: | 2007-05-11 | Release date: | 2008-04-15 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Structure-Guided Design of C2-Symmetric HIV-1 Protease Inhibitors Based on a Pyrrolidine Scaffold. J.Med.Chem., 51, 2008
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2PWR
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![BU of 2pwr by Molmil](/molmil-images/mine/2pwr) | HIV-1 protease in complex with a carbamoyl decorated pyrrolidine-based inhibitor | Descriptor: | 4,4'-{(3S,4S)-PYRROLIDINE-3,4-DIYLBIS[(BENZYLIMINO)SULFONYL]}DIBENZAMIDE, CHLORIDE ION, GLYCEROL, ... | Authors: | Boettcher, B, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | Deposit date: | 2007-05-12 | Release date: | 2008-04-15 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structure-Guided Design of C2-Symmetric HIV-1 Protease Inhibitors Based on a Pyrrolidine Scaffold. J.Med.Chem., 51, 2008
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2QNP
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![BU of 2qnp by Molmil](/molmil-images/mine/2qnp) | HIV-1 Protease in complex with a iodo decorated pyrrolidine-based inhibitor | Descriptor: | CHLORIDE ION, Gag-Pol polyprotein (Pr160Gag-Pol), N,N'-(3S,4S)-pyrrolidine-3,4-diylbis[N-(4-iodobenzyl)benzenesulfonamide] | Authors: | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | Deposit date: | 2007-07-19 | Release date: | 2008-04-15 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.41 Å) | Cite: | Structure-Guided Design of C2-Symmetric HIV-1 Protease Inhibitors Based on a Pyrrolidine Scaffold. J.Med.Chem., 51, 2008
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