5MNP
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5MNZ
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![BU of 5mnz by Molmil](/molmil-images/mine/5mnz) | Neutron structure of cationic trypsin in its apo form | Descriptor: | CALCIUM ION, Cationic trypsin | Authors: | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | Deposit date: | 2016-12-13 | Release date: | 2018-01-17 | Last modified: | 2024-01-17 | Method: | NEUTRON DIFFRACTION (1.45 Å) | Cite: | Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes. Nat Commun, 9, 2018
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5MON
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![BU of 5mon by Molmil](/molmil-images/mine/5mon) | Joint X-ray/neutron structure of cationic trypsin in complex with 2-aminopyridine | Descriptor: | 2-AMINOPYRIDINE, CALCIUM ION, Cationic trypsin, ... | Authors: | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | Deposit date: | 2016-12-14 | Release date: | 2017-05-24 | Last modified: | 2024-05-01 | Method: | NEUTRON DIFFRACTION (0.939 Å), X-RAY DIFFRACTION | Cite: | Charges Shift Protonation: Neutron Diffraction Reveals that Aniline and 2-Aminopyridine Become Protonated Upon Binding to Trypsin. Angew. Chem. Int. Ed. Engl., 56, 2017
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5MOS
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![BU of 5mos by Molmil](/molmil-images/mine/5mos) | Joint X-ray/neutron structure of cationic trypsin in complex with N-amidinopiperidine | Descriptor: | CALCIUM ION, Cationic trypsin, SULFATE ION, ... | Authors: | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | Deposit date: | 2016-12-14 | Release date: | 2018-02-28 | Last modified: | 2024-05-01 | Method: | NEUTRON DIFFRACTION (0.96 Å), X-RAY DIFFRACTION | Cite: | Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes. Nat Commun, 9, 2018
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4C71
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![BU of 4c71 by Molmil](/molmil-images/mine/4c71) | Crystal structure of M. tuberculosis C171Q KasA in complex with TLM18 | Descriptor: | (2R)-2-(hexadecanoyloxy)-3-{[(10R)-10-methyloctadecanoyl]oxy}propyl phosphate, (R,E)-3-(4-AZIDOBUTYL)-4-HYDROXY-5-METHYL-5-(2-METHYLBUTA-1,3-DIEN-1-YL)THIOPHEN-2(5H)-ONE, 1,2-ETHANEDIOL, ... | Authors: | Schiebel, J, Kapilashrami, K, Fekete, A, Bommineni, G.R, Schaefer, C.M, Mueller, M.J, Tonge, P.J, Kisker, C. | Deposit date: | 2013-09-19 | Release date: | 2013-10-09 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural Basis for the Recognition of Mycolic Acid Precursors by Kasa, a Condensing Enzyme and Drug Target from Mycobacterium Tuberculosis J.Biol.Chem., 288, 2013
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4C6Z
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![BU of 4c6z by Molmil](/molmil-images/mine/4c6z) | Crystal structure of M. tuberculosis C171Q KasA in complex with TLM3 | Descriptor: | (2R)-2-(hexadecanoyloxy)-3-{[(10R)-10-methyloctadecanoyl]oxy}propyl phosphate, (5R)-3-ethyl-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dien-1-yl]thiophen-2(5H)-one, 1,2-ETHANEDIOL, ... | Authors: | Schiebel, J, Kapilashrami, K, Fekete, A, Bommineni, G.R, Schaefer, C.M, Mueller, M.J, Tonge, P.J, Kisker, C. | Deposit date: | 2013-09-19 | Release date: | 2013-10-09 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural Basis for the Recognition of Mycolic Acid Precursors by Kasa, a Condensing Enzyme and Drug Target from Mycobacterium Tuberculosis J.Biol.Chem., 288, 2013
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4CUZ
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![BU of 4cuz by Molmil](/molmil-images/mine/4cuz) | Crystal structure of S. aureus FabI in complex with NADPH and PT173 | Descriptor: | 1-(3-amino-2-methylbenzyl)-4-hexylpyridin-2(1H)-one, ENOYL-ACP REDUCTASE MOLECULE ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH], NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Schiebel, J, Chang, A, Shah, S, Tonge, P.J, Kisker, C. | Deposit date: | 2014-03-22 | Release date: | 2014-04-16 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Rational Design of Broad Spectrum Antibacterial Activity Based on a Clinically Relevant Enoyl-Acyl Carrier Protein (Acp) Reductase Inhibitor. J.Biol.Chem., 289, 2014
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6K4T
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![BU of 6k4t by Molmil](/molmil-images/mine/6k4t) | Crystal structure of SMB-1 metallo-beta-lactamase in a complex with TSA | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-sulfanylbenzoic acid, Metallo-beta-lactamase, ... | Authors: | Wachino, J. | Deposit date: | 2019-05-27 | Release date: | 2019-08-07 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | 4-Amino-2-Sulfanylbenzoic Acid as a Potent Subclass B3 Metallo-beta-Lactamase-Specific Inhibitor Applicable for Distinguishing Metallo-beta-Lactamase Subclasses. Antimicrob.Agents Chemother., 63, 2019
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4CV1
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![BU of 4cv1 by Molmil](/molmil-images/mine/4cv1) | Crystal structure of S. aureus FabI in complex with NADPH and CG400549 | Descriptor: | 1,2-ETHANEDIOL, 1-(3-amino-2-methylbenzyl)-4-[2-(thiophen-2-yl)ethoxy]pyridin-2(1H)-one, CHLORIDE ION, ... | Authors: | Schiebel, J, Chang, A, Shah, S, Tonge, P.J, Kisker, C. | Deposit date: | 2014-03-22 | Release date: | 2014-04-16 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Rational Design of Broad Spectrum Antibacterial Activity Based on a Clinically Relevant Enoyl-Acyl Carrier Protein (Acp) Reductase Inhibitor. J.Biol.Chem., 289, 2014
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5V33
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![BU of 5v33 by Molmil](/molmil-images/mine/5v33) | R. sphaeroides photosythetic reaction center mutant - Residue L223, Ser to Trp - Room Temperature Structure Solved on X-ray Transparent Microfluidic Chip | Descriptor: | BACTERIOCHLOROPHYLL A, BACTERIOPHEOPHYTIN A, FE (III) ION, ... | Authors: | Schieferstein, J.M, Pawate, A.S, Sun, C, Wan, F, Broecker, J, Ernst, O.P, Gennis, R.B, Kenis, P.J.A. | Deposit date: | 2017-03-06 | Release date: | 2017-04-12 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.487 Å) | Cite: | X-ray transparent microfluidic chips for high-throughput screening and optimization of in meso membrane protein crystallization. Biomicrofluidics, 11, 2017
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4CV0
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![BU of 4cv0 by Molmil](/molmil-images/mine/4cv0) | Crystal structure of S. aureus FabI in complex with NADPH and CG400549 (small unit cell) | Descriptor: | 1,2-ETHANEDIOL, 1-(3-amino-2-methylbenzyl)-4-[2-(thiophen-2-yl)ethoxy]pyridin-2(1H)-one, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH], ... | Authors: | Schiebel, J, Chang, A, Shah, S, Tonge, P.J, Kisker, C. | Deposit date: | 2014-03-22 | Release date: | 2014-04-16 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Rational Design of Broad Spectrum Antibacterial Activity Based on a Clinically Relevant Enoyl-Acyl Carrier Protein (Acp) Reductase Inhibitor. J.Biol.Chem., 289, 2014
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3Q6E
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![BU of 3q6e by Molmil](/molmil-images/mine/3q6e) | Human insulin in complex with cucurbit[7]uril | Descriptor: | Insulin A chain, Insulin B chain, cucurbit[7]uril | Authors: | Chinai, J.M, Taylor, A.B, Hargreaves, N.D, Ryno, L.M, Morris, C.A, Hart, P.J, Urbach, A.R. | Deposit date: | 2010-12-31 | Release date: | 2011-04-20 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Molecular recognition of insulin by a synthetic receptor. J.Am.Chem.Soc., 133, 2011
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4LOX
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4BNK
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![BU of 4bnk by Molmil](/molmil-images/mine/4bnk) | Crystal structure of S. aureus FabI in complex with NADP and 5-fluoro- 2-phenoxyphenol | Descriptor: | 5-fluoro-2-phenoxyphenol, CHLORIDE ION, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH], ... | Authors: | Schiebel, J, Chang, A, Bommineni, G.R, Tonge, P.J, Kisker, C. | Deposit date: | 2013-05-15 | Release date: | 2013-06-05 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Rational Optimization of Drug-Target Residence Time: Insights from Inhibitor Binding to the S. Aureus Fabi Enzyme-Product Complex. Biochemistry, 52, 2013
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4BNG
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![BU of 4bng by Molmil](/molmil-images/mine/4bng) | Crystal structure of S. aureus FabI in complex with NADP and 5-pentyl- 2-phenoxyphenol | Descriptor: | 5-PENTYL-2-PHENOXYPHENOL, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH], GLUTAMIC ACID, ... | Authors: | Schiebel, J, Chang, A, Bommineni, G.R, Tonge, P.J, Kisker, C. | Deposit date: | 2013-05-15 | Release date: | 2013-06-05 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Rational Optimization of Drug-Target Residence Time: Insights from Inhibitor Binding to the S. Aureus Fabi Enzyme-Product Complex. Biochemistry, 52, 2013
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1AW0
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7B0M
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![BU of 7b0m by Molmil](/molmil-images/mine/7b0m) | Sugar transaminase from a metagenome collected from troll oil field production water | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Sugar aminotransferase, ... | Authors: | Littlechild, J.A, De Rose, S.A, Isupov, M.N, Sayer, C, Karki, S. | Deposit date: | 2020-11-20 | Release date: | 2021-12-01 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Sugar transaminases from hot environments To Be Published
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1BDV
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![BU of 1bdv by Molmil](/molmil-images/mine/1bdv) | ARC FV10 COCRYSTAL | Descriptor: | DNA (5'-D(*AP*AP*TP*GP*AP*TP*AP*GP*AP*AP*GP*CP*AP*CP*TP*CP*TP*AP*CP*TP*AP*T)-3'), DNA (5'-D(*TP*AP*TP*AP*GP*TP*AP*GP*AP*GP*TP*GP*CP*TP*TP*CP*TP*AP*TP*CP*AP*T)-3'), PROTEIN (ARC FV10 REPRESSOR) | Authors: | Schildbach, J.F, Karzai, A.W, Raumann, B.E, Sauer, R.T. | Deposit date: | 1998-05-11 | Release date: | 1999-01-06 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Origins of DNA-binding specificity: role of protein contacts with the DNA backbone. Proc.Natl.Acad.Sci.USA, 96, 1999
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4D43
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![BU of 4d43 by Molmil](/molmil-images/mine/4d43) | Crystal structure of S. aureus FabI in complex with NADP and 2-(2- chloro-4-nitrophenoxy)-5-ethyl-4-fluorophenol | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, 2-(2-chloro-4-nitrophenoxy)-5-ethyl-4-fluorophenol, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH], ... | Authors: | Schiebel, J, Chang, A, Tonge, P.J, Sotriffer, C.A, Kisker, C. | Deposit date: | 2014-10-26 | Release date: | 2015-03-04 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | An Ordered Water Channel in Staphylococcus Aureus Fabi: Unraveling the Mechanism of Substrate Recognition and Reduction. Biochemistry, 54, 2015
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4D44
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![BU of 4d44 by Molmil](/molmil-images/mine/4d44) | Crystal structure of S. aureus FabI in complex with NADP and 5-ethyl- 4-fluoro-2-((2-fluoropyridin-3-yl)oxy)phenol | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, 5-ethyl-4-fluoro-2-[(2-fluoropyridin-3-yl)oxy]phenol, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH], ... | Authors: | Schiebel, J, Chang, A, Tonge, P.J, Sotriffer, C.A, Kisker, C. | Deposit date: | 2014-10-26 | Release date: | 2015-03-04 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | An Ordered Water Channel in Staphylococcus Aureus Fabi: Unraveling the Mechanism of Substrate Recognition and Reduction. Biochemistry, 54, 2015
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4LQ0
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4BNN
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![BU of 4bnn by Molmil](/molmil-images/mine/4bnn) | Crystal structure of S. aureus FabI in complex with NADP and 2-(2- cyanophenoxy)-5-hexylphenol | Descriptor: | 2-(2-CYANOPHENOXY)-5-HEXYLPHENOL, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH], GLUTAMIC ACID, ... | Authors: | Schiebel, J, Chang, A, Bommineni, G.R, Tonge, P.J, Kisker, C. | Deposit date: | 2013-05-15 | Release date: | 2013-06-05 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Rational Optimization of Drug-Target Residence Time: Insights from Inhibitor Binding to the S. Aureus Fabi Enzyme-Product Complex. Biochemistry, 52, 2013
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1BDT
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![BU of 1bdt by Molmil](/molmil-images/mine/1bdt) | WILD TYPE GENE-REGULATING PROTEIN ARC/DNA COMPLEX | Descriptor: | DNA (5'-D(*AP*AP*TP*GP*AP*TP*AP*GP*AP*AP*GP*CP*AP*CP*TP*CP*TP*AP*CP*TP*AP*T)-3'), DNA (5'-D(*TP*AP*TP*AP*GP*TP*AP*GP*AP*GP*TP*GP*CP*TP*TP*CP*TP*AP*TP*CP*AP*T)-3'), PROTEIN (GENE-REGULATING PROTEIN ARC) | Authors: | Schilbach, J.F, Karzai, A.W, Raumann, B.E, Sauer, R.T. | Deposit date: | 1998-05-11 | Release date: | 1999-02-16 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Origins of DNA-binding specificity: role of protein contacts with the DNA backbone. Proc.Natl.Acad.Sci.USA, 96, 1999
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1HLU
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![BU of 1hlu by Molmil](/molmil-images/mine/1hlu) | STRUCTURE OF BOVINE BETA-ACTIN-PROFILIN COMPLEX WITH ACTIN BOUND ATP PHOSPHATES SOLVENT ACCESSIBLE | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, BETA-ACTIN, CALCIUM ION, ... | Authors: | Chik, J.K, Lindberg, U, Schutt, C.E. | Deposit date: | 1997-05-30 | Release date: | 1997-10-15 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | The structure of an open state of beta-actin at 2.65 A resolution. J.Mol.Biol., 263, 1996
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4D42
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![BU of 4d42 by Molmil](/molmil-images/mine/4d42) | Crystal structure of S. aureus FabI in complex with NADP and 4-fluoro- 5-hexyl-2-phenoxyphenol | Descriptor: | 4-fluoro-5-hexyl-2-phenoxyphenol, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH], GLUTAMIC ACID, ... | Authors: | Schiebel, J, Chang, A, Tonge, P.J, Sotriffer, C.A, Kisker, C. | Deposit date: | 2014-10-26 | Release date: | 2015-03-04 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | An ordered water channel in Staphylococcus aureus FabI: unraveling the mechanism of substrate recognition and reduction. Biochemistry, 54, 2015
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