Structure of PDB 3kki Chain B Binding Site BS02

Receptor Information
>3kki Chain B (length=386) Species: 666 (Vibrio cholerae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQLPDFIQNKIDHYIENYFDINKNGKHLVLGKQASPDDIILQSNDYLALA
NHPLIKARLAKSLLEEQQSLFMSASFLQNDYDKPMIEKRLAKFTGFDECL
LSQSGWNANVGLLQTICQPNTNVYIDFFAHMSLWEGARYANAQAHPFMHN
NCDHLRMLIQRHGPGIIVVDSIYSTLGTIAPLAELVNISKEFGCALLVDE
SHSLGTHGPNGAGLLAELGLTREVHFMTASLAKTFAYRAGAIWCNNEVNR
CVPFISYPAIFSSTLLPYEAAGLETTLEIIESADNRRQHLDRMARKLRIG
LSQLGLTIRSESQIIGLETGDERNTEKVRDYLESNGVFGSVFCRPATSKN
KNIIRLSLNSDVNDEQIAKIIEVCSDAVNYGDFYFR
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 chain3kki Chain B Residue 390 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3kki The Vibrio cholerae quorum-sensing autoinducer CAI-1: analysis of the biosynthetic enzyme CqsA.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		G108 W109 H133 D202 S204 H205 S233 K236
Binding residue
(residue number reindexed from 1)		G105 W106 H130 D199 S201 H202 S230 K233
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N47 H133 D173 S177 D202 H205 K236
Catalytic site (residue number reindexed from 1) N44 H130 D170 S174 D199 H202 K233
Enzyme Commision number 2.3.-.-
Gene Ontology
Molecular Function
GO:0008483 transaminase activity
GO:0008710 8-amino-7-oxononanoate synthase activity
GO:0016746 acyltransferase activity
GO:0030170 pyridoxal phosphate binding
Biological Process
GO:0008150 biological_process
GO:0009058 biosynthetic process
GO:0009102 biotin biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3kki, PDBe:3kki, PDBj:3kki
PDBsum3kki
PubMed19838203
UniProtQ9KM65|CQSA_VIBCH CAI-1 autoinducer synthase (Gene Name=cqsA)

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