1Y5X
 
 | | tRNA-guanine Transglycosylase (TGT) in complex with 6-Amino-4-[2-(4-methoxyphenyl)ethyl]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | | Descriptor: | 6-AMINO-4-[2-(4-METHOXYPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE, Queuine tRNA-ribosyltransferase, ZINC ION | | Authors: | Stengl, B, Meyer, E.A, Heine, A, Brenk, R, Diederich, F, Klebe, G. | | Deposit date: | 2004-12-03 | | Release date: | 2005-12-13 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structures of tRNA-guanine transglycosylase (TGT) in complex with novel and potent inhibitors unravel pronounced induced-fit adaptations and suggest dimer formation upon substrate binding
J.Mol.Biol., 370, 2007
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2WD8
 | | PTERIDINE REDUCTASE 1 (PTR1) FROM TRYPANOSOMA BRUCEI IN COMPLEX WITH NADP AND DDD00071204 | | Descriptor: | 1-(3,4-DICHLOROBENZYL)-7-PHENYL-1H-BENZIMIDAZOL-2-AMINE, CHLORIDE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Robinson, D.A, Wyatt, P.G, Spinks, D, Brenk, R. | | Deposit date: | 2009-03-20 | | Release date: | 2009-06-30 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | One Scaffold, Three Binding Modes: Novel and Selective Pteridine Reductase 1 Inhibitors Derived from Fragment Hits Discovered by Virtual Screening.
J.Med.Chem., 52, 2009
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1KGY
 | | Crystal Structure of the EphB2-ephrinB2 complex | | Descriptor: | EPHRIN TYPE-B RECEPTOR 2, EPHRIN-B2 | | Authors: | Himanen, J.P, Rajashankar, K.R, Lackmann, M, Cowan, C.A, Henkemeyer, M, Nikolov, D.B. | | Deposit date: | 2001-11-28 | | Release date: | 2002-05-28 | | Last modified: | 2017-02-08 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal structure of an Eph receptor-ephrin complex.
Nature, 414, 2001
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2VV7
 | | BJFIXLH IN UNLIGANDED FERROUS FORM | | Descriptor: | CHLORIDE ION, PROTOPORPHYRIN IX CONTAINING FE, SENSOR PROTEIN FIXL, ... | | Authors: | Ayers, R.A, Moffat, K. | | Deposit date: | 2008-06-04 | | Release date: | 2008-11-04 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Changes in Quaternary Structure in the Signaling Mechanisms of Pas Domains.
Biochemistry, 47, 2008
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2WD7
 | | PTERIDINE REDUCTASE 1 (PTR1) FROM TRYPANOSOMA BRUCEI IN COMPLEX WITH NADP AND DDD00066750 | | Descriptor: | 6-chloro-1H-benzimidazol-2-amine, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, PTERIDINE REDUCTASE | | Authors: | Robinson, D.A, Wyatt, P.G, Spinks, D, Brenk, R. | | Deposit date: | 2009-03-20 | | Release date: | 2009-06-30 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | One Scaffold, Three Binding Modes: Novel and Selective Pteridine Reductase 1 Inhibitors Derived from Fragment Hits Discovered by Virtual Screening.
J.Med.Chem., 52, 2009
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1JDB
 | | CARBAMOYL PHOSPHATE SYNTHETASE FROM ESCHERICHIA COLI | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CARBAMOYL PHOSPHATE SYNTHETASE, CHLORIDE ION, ... | | Authors: | Thoden, J.B, Holden, H.M, Wesenberg, G, Raushel, F.M, Rayment, I. | | Deposit date: | 1997-03-25 | | Release date: | 1998-06-17 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The structure of carbamoyl phosphate synthetase determined to 2.1 A resolution.
Acta Crystallogr.,Sect.D, 55, 1999
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2NNI
 | | CYP2C8dH complexed with montelukast | | Descriptor: | Cytochrome P450 2C8, MONTELUKAST, PALMITIC ACID, ... | | Authors: | Schoch, G.A, Yano, J.K, Stout, C.D, Johnson, E.F. | | Deposit date: | 2006-10-24 | | Release date: | 2007-10-23 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Determinants of cytochrome P450 2C8 substrate binding: structures of complexes with montelukast, troglitazone, felodipine, and 9-cis-retinoic acid.
J.Biol.Chem., 283, 2008
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8I9I
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3NHN
 | | Crystal structure of the SRC-family kinase HCK SH3-SH2-linker regulatory region | | Descriptor: | Tyrosine-protein kinase HCK | | Authors: | Alvarado, J.J, Betts, L, Moroco, J.A, Smithgall, T.E, Yeh, J.I. | | Deposit date: | 2010-06-14 | | Release date: | 2010-09-01 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Crystal Structure of the Src Family Kinase Hck SH3-SH2 Linker Regulatory Region Supports an SH3-dominant Activation Mechanism.
J.Biol.Chem., 285, 2010
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8IE2
 | | Crystal structure of Lactiplantibacillus plantarum GlyRS | | Descriptor: | Glycine--tRNA ligase alpha subunit, Glycine--tRNA ligase beta subunit | | Authors: | Yamashita, S, Tomita, K. | | Deposit date: | 2023-02-15 | | Release date: | 2023-06-07 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (3.6 Å) | | Cite: | Mechanism of tRNA recognition by heterotetrameric glycyl-tRNA synthetase from lactic acid bacteria.
J.Biochem., 174, 2023
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5WPB
 | | Crystal structure of fragment 3-(3-(pyridin-2-ylmethoxy)quinoxalin-2-yl)propanoic acid bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain | | Descriptor: | 3-{3-[(pyridin-2-yl)methoxy]quinoxalin-2-yl}propanoic acid, Histone deacetylase 6, UNKNOWN ATOM OR ION, ... | | Authors: | Harding, R.J, Tempel, W, Ferreira de Freitas, R, Franzoni, I, Ravichandran, M, Lautens, M, Santhakumar, V, Schapira, M, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-08-04 | | Release date: | 2017-08-23 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Small Molecule Antagonists of the Interaction between the Histone Deacetylase 6 Zinc-Finger Domain and Ubiquitin.
J. Med. Chem., 60, 2017
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5B3I
 | | Homo-dimeric structure of cytochrome c' from Thermophilic Hydrogenophilus thermoluteolus | | Descriptor: | Cytochrome c prime, HEME C | | Authors: | Fujii, S, Oki, H, Kawahara, K, Yamane, D, Yamanaka, M, Maruno, T, Kobayashi, Y, Masanari, M, Wakai, S, Nishihara, H, Ohkubo, T, Sambongi, Y. | | Deposit date: | 2016-02-29 | | Release date: | 2017-03-01 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Structural and functional insights into thermally stable cytochrome c' from a thermophile
Protein Sci., 26, 2017
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4WW6
 | | Crystal structure of human carbonic anhydrase isozyme II with 2,3,5,6-Tetrafluoro-4-(propylthio)benzenesulfonamide | | Descriptor: | 2,3,5,6-tetrafluoro-4-(propylsulfanyl)benzenesulfonamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, BICINE, ... | | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2014-11-10 | | Release date: | 2015-07-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.06 Å) | | Cite: | Intrinsic thermodynamics of 4-substituted-2,3,5,6-tetrafluorobenzenesulfonamide binding to carbonic anhydrases by isothermal titration calorimetry.
Biophys.Chem., 205, 2015
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4MWC
 | | Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor 1-(3-{[(2-methyl-1-benzothiophen-3-yl)methyl]amino}propyl)-3-thiophen-3-ylurea (Chem 1540) | | Descriptor: | 1-(3-{[(2-methyl-1-benzothiophen-3-yl)methyl]amino}propyl)-3-thiophen-3-ylurea, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Koh, C.Y, Kim, J.E, Wetzel, A.B, de van der Schueren, W.J, Shibata, S, Liu, J, Zhang, Z, Fan, E, Verlinde, C.L.M.J, Hol, W.G.J. | | Deposit date: | 2013-09-24 | | Release date: | 2014-04-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.649 Å) | | Cite: | Structures of Trypanosoma brucei Methionyl-tRNA Synthetase with Urea-Based Inhibitors Provide Guidance for Drug Design against Sleeping Sickness.
Plos Negl Trop Dis, 8, 2014
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1HOO
 | | STRUCTURE OF GUANINE NUCLEOTIDE (GPPCP) COMPLEX OF ADENYLOSUCCINATE SYNTHETASE FROM E. COLI AT PH 6.5 AND 25 DEGREES CELSIUS | | Descriptor: | ADENYLOSUCCINATE SYNTHETASE, AMINOPHOSPHONIC ACID-GUANYLATE ESTER, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER | | Authors: | Poland, B.W, Hou, Z, Bruns, C, Fromm, H.J, Honzatko, R.B. | | Deposit date: | 1996-04-26 | | Release date: | 1997-02-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Refined crystal structures of guanine nucleotide complexes of adenylosuccinate synthetase from Escherichia coli.
J.Biol.Chem., 271, 1996
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4MW7
 | | Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor 1-{3-[(5-chloro-2-ethoxy-3-iodobenzyl)amino]propyl}-3-thiophen-3-ylurea (Chem 1469) | | Descriptor: | 1-{3-[(5-chloro-2-ethoxy-3-iodobenzyl)amino]propyl}-3-thiophen-3-ylurea, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Koh, C.Y, Kim, J.E, Wetzel, A.B, de van der Schueren, W.J, Shibata, S, Liu, J, Zhang, Z, Fan, E, Verlinde, C.L.M.J, Hol, W.G.J. | | Deposit date: | 2013-09-24 | | Release date: | 2014-04-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Structures of Trypanosoma brucei Methionyl-tRNA Synthetase with Urea-Based Inhibitors Provide Guidance for Drug Design against Sleeping Sickness.
Plos Negl Trop Dis, 8, 2014
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1ODC
 | | STRUCTURE OF ACETYLCHOLINESTERASE (E.C. 3.1.1.7) COMPLEXED WITH N-4'-QUINOLYL-N'-9"-(1",2",3",4"-TETRAHYDROACRIDINYL)-1,8- DIAMINOOCTANE AT 2.2A RESOLUTION | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, N-QUINOLIN-4-YL-N'-(1,2,3,4-TETRAHYDROACRIDIN-9-YL)OCTANE-1,8-DIAMINE | | Authors: | Wong, D.M, Greenblatt, H.M, Carlier, P.R, Han, Y.-F, Pang, Y.-P, Silman, I, Sussman, J.L. | | Deposit date: | 2003-02-15 | | Release date: | 2005-03-23 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Complexes of Alkylene-Linked Tacrine Dimers with Torpedo Californica Acetylcholinesterase: Binding of Bis(5)-Tacrine Produces a Dramatic Rearrangement in the Active-Site Gorge.
J.Med.Chem., 49, 2006
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4MVW
 | | Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-thiophen-3-ylurea (Chem 1433) | | Descriptor: | 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-thiophen-3-ylurea, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Koh, C.Y, Kim, J.E, Wetzel, A.B, de van der Schueren, W.J, Shibata, S, Liu, J, Zhang, Z, Fan, E, Verlinde, C.L.M.J, Hol, W.G.J. | | Deposit date: | 2013-09-24 | | Release date: | 2014-04-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.901 Å) | | Cite: | Structures of Trypanosoma brucei Methionyl-tRNA Synthetase with Urea-Based Inhibitors Provide Guidance for Drug Design against Sleeping Sickness.
Plos Negl Trop Dis, 8, 2014
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4WGI
 | | A Single Diastereomer of a Macrolactam Core Binds Specifically to Myeloid Cell Leukemia 1 (MCL1) | | Descriptor: | (2S)-2-[(2S,3R)-10-{[(4-fluorophenyl)sulfonyl]amino}-3-methyl-2-[(methyl{[4-(trifluoromethyl)phenyl]carbamoyl}amino)methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl]propanoic acid, FORMIC ACID, MAGNESIUM ION, ... | | Authors: | Clifton, M.C, Fairman, J.W, Fang, C, D'Souza, B, Fulroth, B, Leed, A, McCarren, P, Wang, L, Wang, Y, Kaushik, V, Palmer, M, Wei, G, Golub, T.R, Hubbard, B.K, Serrano-Wu, M.H. | | Deposit date: | 2014-09-18 | | Release date: | 2014-11-19 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Single Diastereomer of a Macrolactam Core Binds Specifically to Myeloid Cell Leukemia 1 (MCL1).
Acs Med.Chem.Lett., 5, 2014
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4WH7
 | | Structure of the CDC25B Phosphatase Catalytic Domain with Bound Ligand | | Descriptor: | 2-fluoro-4-hydroxybenzonitrile, GLYCEROL, M-phase inducer phosphatase 2, ... | | Authors: | Lund, G.L, Dudkin, S, Borkin, D, Ni, W, Grembecka, J, Cierpicki, T. | | Deposit date: | 2014-09-20 | | Release date: | 2014-12-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Inhibition of CDC25B Phosphatase Through Disruption of Protein-Protein Interaction.
Acs Chem.Biol., 10, 2015
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4DE5
 | | Pantothenate synthetase in complex with fragment 6 | | Descriptor: | (2S)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid, 1,2-ETHANEDIOL, ETHANOL, ... | | Authors: | Silvestre, H.L. | | Deposit date: | 2012-01-19 | | Release date: | 2013-03-06 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Integrated biophysical approach to fragment screening and validation for fragment-based lead discovery.
Proc.Natl.Acad.Sci.USA, 110, 2013
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5MSB
 | | Crystal structure of human carbonic anhydrase isozyme XII with 2,3,5,6-tetrafluoro-4[(2-hydroxyethyl)sulfonyl]benzenesulfonamide | | Descriptor: | 1,2-ETHANEDIOL, 2,3,5,6-tetrafluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, Carbonic anhydrase 12, ... | | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2017-01-02 | | Release date: | 2018-01-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Crystal structure correlations with the intrinsic thermodynamics of human carbonic anhydrase inhibitor binding.
PeerJ, 6, 2018
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4WNV
 | | Human Cytochrome P450 2D6 Quinine Complex | | Descriptor: | Cytochrome P450 2D6, GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Wang, A, Stout, C.D, Johnson, E.F. | | Deposit date: | 2014-10-14 | | Release date: | 2015-01-14 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Contributions of Ionic Interactions and Protein Dynamics to Cytochrome P450 2D6 (CYP2D6) Substrate and Inhibitor Binding.
J.Biol.Chem., 290, 2015
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7B82
 | | BAZ2A bromodomain in complex with triazole compound MS04-TN03 | | Descriptor: | (2~{S})-1-[4-[[(~{E})-~{N},~{N}'-dimethylcarbamimidoyl]amino]phenyl]-~{N}-[[2-(3-methyl-1,2,3-triazol-4-yl)-1~{H}-benzimidazol-5-yl]methyl]pyrrolidine-2-carboxamide, Bromodomain adjacent to zinc finger domain protein 2A | | Authors: | Dalle Vedove, A, Cazzanelli, G, Sedykh, M, Caflisch, A, Lolli, G. | | Deposit date: | 2020-12-12 | | Release date: | 2021-10-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing.
Acs Med.Chem.Lett., 13, 2022
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1UT6
 | | Structure of acetylcholinesterase (E.C. 3.1.1.7) complexed with N-9-(1',2',3',4'-Tetrahydroacridinyl)-1,8- diaminooctane at 2.4 angstroms resolution. | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, N-9-(1',2',3',4'-TETRAHYDROACRIDINYL)-1,8-DIAMINOOCTANE | | Authors: | Brumshtein, B, Wong, D.M, Greenblatt, H.M, Carlier, P.R, Pang, Y.-P, Silman, I, Sussman, J.L. | | Deposit date: | 2003-12-04 | | Release date: | 2005-04-21 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Complexes of Alkylene-Linked Tacrine Dimers with Torpedo Californica Acetylcholinesterase: Binding of Bis(5)-Tacrine Produces a Dramatic Rearrangement in the Active-Site Gorge.
J.Med.Chem., 49, 2006
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