Structure of PDB 5ew0 Chain A Binding Site BS02

Receptor Information
>5ew0 Chain A (length=228) Species: 47917 (Serratia fonticola) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLTLTHFKGPLYIVEDKEYVQENSMVYIGTDGITIIGATWTPETAETLYK
EIRKVSPLPINEVINTNYHTDRAGGNAYWKTLGAKIVATQMTYDLQKSQW
GSIVNFTRQGNNKYPNLEKSLPDTVFPGDFNLQNGSIRAMYLGEAHTKDG
IFVYFPAERVLYGNCILKENLGNMSFANRTEYPKTLEKLKGLIEQGELKV
DSIIAGHDTPIHDVGLIDHYLTLLEKAP
Ligand information
Ligand ID3C7
InChIInChI=1S/C7H11NO2S3/c9-7(10)4-2-12-6-3-13-5(1-11)8(4)6/h4-6,11H,1-3H2,(H,9,10)/t4-,5+,6-/m0/s1
InChIKeyZTWVMVSSSBGFHH-JKUQZMGJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2C1C(N2C(S1)CSC2CS)C(=O)O
OpenEye OEToolkits 1.9.2C1[C@H](N2[C@@H](S1)CS[C@@H]2CS)C(=O)O
CACTVS 3.385OC(=O)[C@@H]1CS[C@H]2CS[C@H](CS)N12
ACDLabs 12.01O=C(O)C1N2C(SCC2SC1)CS
CACTVS 3.385OC(=O)[CH]1CS[CH]2CS[CH](CS)N12
FormulaC7 H11 N O2 S3
Name(3R,5R,7aS)-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid
ChEMBLCHEMBL4639950
DrugBank
ZINCZINC000098208425
PDB chain5ew0 Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ew0 Cross-class metallo-beta-lactamase inhibition by bisthiazolidines reveals multiple binding modes.
Resolution1.3 Å
Binding residue
(original residue number in PDB)		H109 D111 F146 T147 H186 N213 H247
Binding residue
(residue number reindexed from 1)		H69 D71 F106 T107 H146 N173 H207
Annotation score1
Binding affinityMOAD: Ki=0.26uM
PDBbind-CN: -logKd/Ki=6.59,Ki=0.26uM
Enzymatic activity
Catalytic site (original residue number in PDB) N107 H109 D111 H186 C205 K208 N213 H247
Catalytic site (residue number reindexed from 1) N67 H69 D71 H146 C165 K168 N173 H207
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0008270 zinc ion binding
GO:0008800 beta-lactamase activity
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
Biological Process
GO:0017001 antibiotic catabolic process
GO:0046677 response to antibiotic
Cellular Component
GO:0042597 periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5ew0, PDBe:5ew0, PDBj:5ew0
PDBsum5ew0
PubMed27303030
UniProtQ9RMI1

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