Structure of PDB 7k8k Chain A Binding Site BS01

Receptor Information
>7k8k 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 ID0RN
InChIInChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1
InChIKeyFKENQMMABCRJMK-RITPCOANSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC1(C)[C@@H](N2[C@@H](CC2=O)[S]1(=O)=O)C(O)=O
OpenEye OEToolkits 1.7.6CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)O)C
CACTVS 3.370CC1(C)[CH](N2[CH](CC2=O)[S]1(=O)=O)C(O)=O
OpenEye OEToolkits 1.7.6CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)C
ACDLabs 12.01O=S2(=O)C(C(N1C(=O)CC12)C(=O)O)(C)C
FormulaC8 H11 N O5 S
NameSULBACTAM;
(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4,4-dioxide
ChEMBLCHEMBL403
DrugBankDB09324
ZINCZINC000000897244
PDB chain7k8k Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7k8k Observation of substrate diffusion and ligand binding in enzyme crystals using high-repetition-rate mix-and-inject serial crystallography
Resolution2.7 Å
Binding residue
(original residue number in PDB)		S102 E168 N172 R173 T239
Binding residue
(residue number reindexed from 1)		S74 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:7k8k, PDBe:7k8k, PDBj:7k8k
PDBsum7k8k
PubMed
UniProtP9WKD3|BLAC_MYCTU Beta-lactamase (Gene Name=blaC)

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