Structure of PDB 8sbg Chain A Binding Site BS01

Receptor Information
>8sbg Chain A (length=456) Species: 818 (Bacteroides thetaiotaomicron) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MELPFAESWKIKMVEPIRKSTREEREQWIKEAHYNVFQLKSEQVYIDLIT
DSGTGAMSDRQWAAMMLGDESYAGATSFFNLKNTITKLTGFEYIIPTHQG
RAAENVLFSYLVHDGDIVPGNSHFDTTKGHIEGRHAIALDCTIDAAKDTQ
LEIPFKGNVDPEKLEKVLREHADHVPFIIVTITNNTAGGQPVSMQNLREV
RTIADKYNKPVLFDSARFAENAYFIKMRENGYQQKSIKEITREMFDLADG
MTMSAKKDGIVNMGGFIATRLKEWYEGAKGFCVQYEGYLTYGGMNGRDMN
ALATGLDENTEFDNLETRIKQVEYLAKKLDEYGIPYQRPAGGHAIFVDAS
KVLTHVPKEEFPAQTLTVELYLEAGIRGCEIGYILADRDPVTHLNRFNGL
DLLRLAIPRRVYTDNHMNVIAAALRNVYERRESITHGVRIVWEAPLMRHF
TVQLER
Ligand information
Ligand IDPLP
InChIInChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
InChIKeyNGVDGCNFYWLIFO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(C=O)c1O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O
ACDLabs 10.04O=P(O)(O)OCc1cnc(c(O)c1C=O)C
FormulaC8 H10 N O6 P
NamePYRIDOXAL-5'-PHOSPHATE;
VITAMIN B6 Phosphate
ChEMBLCHEMBL82202
DrugBankDB00114
ZINCZINC000001532514
PDB chain8sbg Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8sbg Mechanism-based inhibition of gut microbial tryptophanases reduces serum indoxyl sulfate.
Resolution1.94 Å
Binding residue
(original residue number in PDB)		Q101 G102 R103 F126 N187 D216 R219 S256 K259
Binding residue
(residue number reindexed from 1)		Q99 G100 R101 F124 N185 D214 R217 S254 K257
Annotation score1
Enzymatic activity
Enzyme Commision number 4.1.99.1: tryptophanase.
Gene Ontology
Molecular Function
GO:0009034 tryptophanase activity
GO:0016829 lyase activity
GO:0016830 carbon-carbon lyase activity
Biological Process
GO:0006520 amino acid metabolic process
GO:0006569 tryptophan catabolic process
GO:0009072 aromatic amino acid metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8sbg, PDBe:8sbg, PDBj:8sbg
PDBsum8sbg
PubMed37633277
UniProtA0A3E5GM45

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