Structure of PDB 3n8s Chain A Binding Site BS01

Receptor Information
>3n8s 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 IDXD2
InChIInChI=1S/C18H20N6O5S2/c1-24-18(21-22-23-24)31-9-11-8-30-16(20-13(11)17(28)29)12(7-25)19-15(27)14(26)10-5-3-2-4-6-10/h2-7,12,14,16,20,26H,8-9H2,1H3,(H,19,27)(H,28,29)/t12-,14-,16-/m1/s1
InChIKeyCTWPBVTUYYLUGC-XNRPHZJLSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cn1nnnc1SCC2=C(N[C@H](SC2)[C@H](NC(=O)[C@H](O)c3ccccc3)C=O)C(O)=O
OpenEye OEToolkits 1.7.6Cn1c(nnn1)SCC2=C(NC(SC2)C(C=O)NC(=O)C(c3ccccc3)O)C(=O)O
ACDLabs 12.01O=CC(NC(=O)C(O)c1ccccc1)C2SCC(=C(N2)C(=O)O)CSc3nnnn3C
CACTVS 3.370Cn1nnnc1SCC2=C(N[CH](SC2)[CH](NC(=O)[CH](O)c3ccccc3)C=O)C(O)=O
OpenEye OEToolkits 1.7.6Cn1c(nnn1)SCC2=C(N[C@H](SC2)[C@@H](C=O)NC(=O)[C@@H](c3ccccc3)O)C(=O)O
FormulaC18 H20 N6 O5 S2
Name(2R)-2-[(1R)-1-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-2-oxoethyl]-5-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid;
Cefamandole, bound form
ChEMBL
DrugBank
ZINCZINC000103561128
PDB chain3n8s 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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PDB3n8s Structures of the Michaelis Complex (1.2 A) and the Covalent Acyl Intermediate (2.0 A) of Cefamandole Bound in the Active Sites of the Mycobacterium tuberculosis beta-Lactamase K73A and E166A Mutants.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		S84 I117 S142 N186 T232 T251 G252 T253 G254
Binding residue
(residue number reindexed from 1)		S42 I75 S100 N144 T190 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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3n8s, PDBe:3n8s, PDBj:3n8s
PDBsum3n8s
PubMed20961112
UniProtP9WKD3|BLAC_MYCTU Beta-lactamase (Gene Name=blaC)

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