6SZP

High resolution crystal structure of human DDAH-1 in complex with N-(4-Aminobutyl)-N'-(2-Methoxyethyl)guanidine

Summary for 6SZP

DescriptorN(G),N(G)-dimethylarginine dimethylaminohydrolase 1, (1~{S})-~{N}'-(4-azanylbutyl)-~{N}"-(2-methoxyethyl)methanetriamine, GLYCEROL, ... (4 entities in total)
Functional Keywordsdimethylarginine dimethylaminohydrolase, guanidine inhibitor, induced fit, prodrug, hydrolase
Biological sourceHomo sapiens (Human)
Total number of polymer chains1
Total molecular weight32942.78
Authors
Hennig, S.,Vetter, I.R.,Schade, D. (deposition date: 2019-10-02, release date: 2019-12-25, Last modification date: 2020-01-22)
Primary citation
Lunk, I.,Litty, F.A.,Hennig, S.,Vetter, I.R.,Kotthaus, J.,Altmann, K.S.,Ott, G.,Havemeyer, A.,Carillo Garcia, C.,Clement, B.,Schade, D.
Discovery ofN-(4-Aminobutyl)-N'-(2-methoxyethyl)guanidine as the First Selective, Nonamino Acid, Catalytic Site Inhibitor of Human Dimethylarginine Dimethylaminohydrolase-1 (hDDAH-1).
J.Med.Chem., 63:425-432, 2020
PubMed: 31841335 (PDB entries with the same primary citation)
DOI: 10.1021/acs.jmedchem.9b01230
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (1.76 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.23060 0.4% 4.7%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
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