Structure of PDB 8gcx Chain A Binding Site BS01

Receptor Information
>8gcx 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
DGTAANLLLADLGGPGGGTAAFTGYLRSLGDTVSRLDAEEPELNRDPPGD
ERDTTTPHAIALVLQQLVLGNALPPDKRALLTDWMARNTTGAKRIRAGFP
ADWKVIDKTGTGDYGRANDIAVVWSPTGVPYVVAVMSDRAGGGYDAEPRE
ALLAEAATCVAGVLA
Ligand information
Ligand IDTSL
InChIInChI=1S/C8H13NO5S/c1-8(2,15(13)14)6(7(11)12)9-4-3-5-10/h3-6,9H,1-2H3,(H,11,12)(H,13,14)/b4-3+/t6-/m0/s1
InChIKeyDPHUOYJKDIRKGT-YUDCMIJISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.5CC(C)(C(C(=O)O)NC=CC=O)S(=O)O
OpenEye OEToolkits 1.7.5CC(C)([C@H](C(=O)O)N/C=C/C=O)[S@@](=O)O
CACTVS 3.385CC(C)([CH](NC=CC=O)C(O)=O)[S](O)=O
ACDLabs 10.04O=S(O)C(C(N\C=C\C=O)C(=O)O)(C)C
CACTVS 3.385CC(C)([C@@H](N\C=C\C=O)C(O)=O)[S](O)=O
FormulaC8 H13 N O5 S
NameTRANS-ENAMINE INTERMEDIATE OF SULBACTAM
ChEMBL
DrugBank
ZINCZINC000033821544
PDB chain8gcx 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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PDB8gcx Heterogeneity in M. tuberculosis beta-lactamase inhibition by Sulbactam.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		S70 K73 E168 N172 R173 T239
Binding residue
(residue number reindexed from 1)		S42 K45 E140 N144 R145 T211
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: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:8gcx, PDBe:8gcx, PDBj:8gcx
PDBsum8gcx
PubMed37679343
UniProtP9WKD3|BLAC_MYCTU Beta-lactamase (Gene Name=blaC)

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