5DOH

Crystal structure of human carbonic anhydrase isozyme II with 2-[(1S)-2,3-Dihydro-1H-inden-1-ylamino]-3,5,6-trifluoro-4-[(2-hydroxyethyl)thio]benzenesulfonamide

Summary for 5DOH

Related5DOG
DescriptorCarbonic anhydrase 2, ZINC ION, BICINE, ... (6 entities in total)
Functional Keywordsdrug design, carbonic anhydrase, benzenesulfonamide, metal-binding, lyase-lyase inhibitor complex, lyase
Biological sourceHomo sapiens (Human)
Total number of polymer chains2
Total molecular weight60028.46
Authors
Smirnov, A.,Manakova, E.,Grazulis, S. (deposition date: 2015-09-11, release date: 2016-09-28, Last modification date: 2019-08-21)
Primary citation
Zubriene, A.,Smirnov, A.,Dudutiene, V.,Timm, D.D.,Matuliene, J.,Michailoviene, V.,Zaksauskas, A.,Manakova, E.,Grazulis, S.,Matulis, D.
Intrinsic Thermodynamics and Structures of 2,4- and 3,4-Substituted Fluorinated Benzenesulfonamides Binding to Carbonic Anhydrases.
ChemMedChem, 12:161-176, 2017
PubMed: 28001003 (PDB entries with the same primary citation)
DOI: 10.1002/cmdc.201600509
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (1.05 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.17050 1.4% 1.2%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
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171588
PDB entries from 2020-11-25