Structure of PDB 3nde Chain A Binding Site BS01

Receptor Information
>3nde Chain A (length=265) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLADRFAELERRYDARLGVYVPATGTTAAIEYRADERFAFCSTFKAPLVA
AVLHQNPLTHLDKLITYTSDDIRSISPVAQQHVQTGMTIGQLCDAAIRYS
DGTAANLLLADLGGPGGGTAAFTGYLRSLGDTVSRLDAEAPELNRDPPGD
ERDTTTPHAIALVLQQLVLGNALPPDKRALLTDWMARNTTGAKRIRAGFP
ADWKVIDKTGTGDYGRANDIAVVWSPTGVPYVVAVMSDRAGGGYDAEPRE
ALLAEAATCVAGVLA
Ligand information
Ligand ID9EP
InChIInChI=1S/C16H18N2O6S2/c1-9(20)24-7-10-8-26-15(18-14(10)16(22)23)12(6-19)17-13(21)5-11-3-2-4-25-11/h2-4,6,12,15,18H,5,7-8H2,1H3,(H,17,21)(H,22,23)/t12-,15-/m1/s1
InChIKeyMXSQWXIVWHYOCY-IUODEOHRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(=O)OCC1=C(NC(SC1)C(C=O)NC(=O)Cc2cccs2)C(=O)O
OpenEye OEToolkits 1.7.6CC(=O)OCC1=C(N[C@H](SC1)[C@@H](C=O)NC(=O)Cc2cccs2)C(=O)O
CACTVS 3.370CC(=O)OCC1=C(N[CH](SC1)[CH](NC(=O)Cc2sccc2)C=O)C(O)=O
CACTVS 3.370CC(=O)OCC1=C(N[C@H](SC1)[C@H](NC(=O)Cc2sccc2)C=O)C(O)=O
ACDLabs 12.01O=CC(NC(=O)Cc1sccc1)C2SCC(=C(N2)C(=O)O)COC(=O)C
FormulaC16 H18 N2 O6 S2
Name(2R)-5-[(acetyloxy)methyl]-2-{(1R)-2-oxo-1-[(thiophen-2-ylacetyl)amino]ethyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid;
Cephalotin, bound form
ChEMBL
DrugBank
ZINCZINC000103530582
PDB chain3nde Chain A Residue 308 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3nde BlaC-E166A covalently bound with cephalosporins and penicillins
Resolution1.7 Å
Binding residue
(original residue number in PDB)		S84 I117 S142 N186 T251 G252 T253 G254
Binding residue
(residue number reindexed from 1)		S42 I75 S100 N144 T209 G210 T211 G212
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S84 K87 S142 A182 K250 T253
Catalytic site (residue number reindexed from 1) S42 K45 S100 A140 K208 T211
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:0030655 beta-lactam antibiotic catabolic process
GO:0046677 response to antibiotic
Cellular Component
GO:0005576 extracellular region
GO:0005886 plasma membrane
GO:0042597 periplasmic space

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3nde, PDBe:3nde, PDBj:3nde
PDBsum3nde
PubMed
UniProtP9WKD3|BLAC_MYCTU Beta-lactamase (Gene Name=blaC)

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