Structure of PDB 3vff Chain B Binding Site BS01

Receptor Information
>3vff Chain B (length=256) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLADRFAELERRYDARLGVYVPATGTTAAIEYRADERFAFCSTFKAPLVA
AVLHQNPLTHLDKLITYTSDDIRSISPVAQQHVQTGMTIGQLCDAAIRYS
DGTAANLLLADLGGPGGGTAAFTGYLRSLGDTVSRLDPPGDERDTTTPHA
IALVLQQLVLGNALPPDKRALLTDWMARNTTGAKRIRAGFPADWKVIDKT
GTGDYGRANDIAVVWSPTGVPYVVAVMSDRAGGGYDAEPREALLAEAATC
VAGVLA
Ligand information
Ligand IDCD8
InChIInChI=1S/C16H16N2O5S/c1-10-8-24-15(17-12(10)14(21)22)16(9-19,23-2)18-13(20)11-6-4-3-5-7-11/h3-7,9,15H,1,8H2,2H3,(H,18,20)(H,21,22)/t15-,16+/m1/s1
InChIKeyDDPBNTJUSOYARI-CVEARBPZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CO[C@@](C=O)([C@@H]1N=C(C(=C)CS1)C(=O)O)NC(=O)c2ccccc2
CACTVS 3.370CO[C@@](NC(=O)c1ccccc1)(C=O)[C@H]2SCC(=C)C(=N2)C(O)=O
CACTVS 3.370CO[C](NC(=O)c1ccccc1)(C=O)[CH]2SCC(=C)C(=N2)C(O)=O
OpenEye OEToolkits 1.7.6COC(C=O)(C1N=C(C(=C)CS1)C(=O)O)NC(=O)c2ccccc2
ACDLabs 12.01O=CC(OC)(NC(=O)c1ccccc1)C2N=C(C(=O)O)\C(=C)CS2
FormulaC16 H16 N2 O5 S
Name(2R)-2-[(1S)-1-(benzoylamino)-1-methoxy-2-oxoethyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000095921292
PDB chain3vff Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3vff BlaC-Specific Fluorogenic Probes for Rapid Tuberculosis Detection
Resolution2.777 Å
Binding residue
(original residue number in PDB)		C69 S70 K73 S130 T235 G236 T237
Binding residue
(residue number reindexed from 1)		C41 S42 K45 S100 T200 G201 T202
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S70 K73 S130 K234 T237
Catalytic site (residue number reindexed from 1) S42 K45 S100 K199 T202
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
View graph for
Cellular Component
External links
PDB RCSB:3vff, PDBe:3vff, PDBj:3vff
PDBsum3vff
PubMed
UniProtP9WKD3|BLAC_MYCTU Beta-lactamase (Gene Name=blaC)

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