Structure of PDB 2wka Chain A Binding Site BS01

Receptor Information
>2wka Chain A (length=386) Species: 243277 (Vibrio cholerae O1 biovar El Tor str. N16961) [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 IDP89
InChIInChI=1S/C19H31N2O6P/c1-3-4-5-6-7-8-9-10-17(22)12-20-13-18-16(14-27-28(24,25)26)11-21-15(2)19(18)23/h11,13,23H,3-10,12,14H2,1-2H3,(H2,24,25,26)/b20-13+
InChIKeyNFGPSQDCIMWBHR-DEDYPNTBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCCCCCCCC(=O)CN=Cc1c(cnc(c1O)C)COP(=O)(O)O
OpenEye OEToolkits 2.0.6CCCCCCCCCC(=O)C/N=C/c1c(cnc(c1O)C)COP(=O)(O)O
CACTVS 3.385CCCCCCCCCC(=O)CN=Cc1c(O)c(C)ncc1CO[P](O)(O)=O
FormulaC19 H31 N2 O6 P
Name[6-methyl-5-oxidanyl-4-[(~{E})-2-oxidanylideneundecyliminomethyl]pyridin-3-yl]methyl dihydrogen phosphate
ChEMBL
DrugBank
ZINC
PDB chain2wka Chain A Residue 605 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2wka Insights Into the Biosynthesis of the Vibrio Cholerae Major Autoinducer Cai-1 from the Crystal Structure of the Plp-Dependent Enzyme Cqsa.
Resolution1.91 Å
Binding residue
(original residue number in PDB)		H30 S107 G108 W109 H133 D202 S204 H205 S233 K236 F345 C346
Binding residue
(residue number reindexed from 1)		H27 S104 G105 W106 H130 D199 S201 H202 S230 K233 F342 C343
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:2wka, PDBe:2wka, PDBj:2wka
PDBsum2wka
PubMed19631226
UniProtQ9KM65|CQSA_VIBCH CAI-1 autoinducer synthase (Gene Name=cqsA)

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