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6DMH

A multiconformer ligand model of acylenzyme intermediate of meropenem bound to an SFC-1 E166A mutant

Summary for 6DMH
Entry DOI10.2210/pdb6dmh/pdb
DescriptorBeta-lactamase, 1,2-ETHANEDIOL, (4R,5S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid, ... (4 entities in total)
Functional Keywordscomplex, multi conformer model, antibiotic, hydrolase, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
Biological sourceSerratia fonticola
Total number of polymer chains1
Total formula weight30050.90
Authors
Hudson, B.M.,van Zundert, G.,Keedy, D.,Fonseca, R.,Heliou, A.,Suresh, P.,Borrelli, K.,Day, T.,Fraser, J.S.,van den Bedem, H. (deposition date: 2018-06-05, release date: 2018-12-19, Last modification date: 2019-04-24)
Primary citationvan Zundert, G.C.P.,Hudson, B.M.,de Oliveira, S.H.P.,Keedy, D.A.,Fonseca, R.,Heliou, A.,Suresh, P.,Borrelli, K.,Day, T.,Fraser, J.S.,van den Bedem, H.
qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps.
J. Med. Chem., 61:11183-11198, 2018
Cited by
PubMed: 30457858
DOI: 10.1021/acs.jmedchem.8b01292
PDB entries with the same primary citation
Experimental method
X-RAY DIFFRACTION (1.3 Å)
Structure validation

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