Structure of PDB 7mdc Chain A Binding Site BS01

Receptor Information
>7mdc Chain A (length=438) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IGAQDERLSTLIHQRMQEAKVPALSVSVTIKGVRQRFVYGVADVASQKAN
TLDTVYELGSMSKAFTGLVVQILIQEGRLRQGDDIITYLPEMRLNYQGKP
ASLTVADFLYHTSGLPFSTLARLENPMPGSAVAQQLRNENLLFAPGAKFS
YASANYDVLGAVIENVTGKTFTEVIAERLTQPLGMSATVAVKGDEIIVNK
ASGYKLGFGKPVLFHAPLARNHVPAAYIHSTLPDMEIWIDAWLHRKALPA
TLREAMSNSWRGNSDVPLAADNRILYASGWFIDQNQGPYISHGGQNPNFS
SCIALRPDQQIGIVALANMNSNLILQLCADIDNYLRIGKYADGAGDAITA
TDTLFVYLTLLLCFWGAVVVVRGAFRVRDYIIALAVPGLVAAMLYVAPGI
LSPGLDWRFILVWGPSSVLAIPFGIILLAFVLTLNHQI
Ligand information
Ligand ID97N
InChIInChI=1S/C19H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h7-8,18,20-21H,2-6,9-17H2,1H3/b8-7-/t18-/m0/s1
InChIKeyKVYUBFKSKZWZSV-ZEVQVBBLSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)CO
OpenEye OEToolkits 1.9.2CCCCCCC=CCCCCCCCC(=O)OCC(CO)O
OpenEye OEToolkits 1.9.2CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)O
CACTVS 3.385CCCCCCC=CCCCCCCCC(=O)OC[CH](O)CO
ACDLabs 12.01CCCCCC\C=C/CCCCCCCC(=O)OCC(O)CO
FormulaC19 H36 O4
Name(2S)-2,3-dihydroxypropyl (9Z)-hexadec-9-enoate
ChEMBL
DrugBank
ZINCZINC000032840893
PDB chain7mdc Chain A Residue 608 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7mdc A small molecule inhibitor prevents gut bacterial genotoxin production.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		W460 L464
Binding residue
(residue number reindexed from 1)		W407 L411
Annotation score1
Enzymatic activity
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0008800 beta-lactamase activity
GO:0016787 hydrolase activity
Biological Process
GO:0017001 antibiotic catabolic process
GO:0046677 response to antibiotic
Cellular Component
GO:0016020 membrane
GO:0030288 outer membrane-bounded periplasmic space

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7mdc, PDBe:7mdc, PDBj:7mdc
PDBsum7mdc
PubMed36253549
UniProtQ0P7K6

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