Structure of PDB 6wn0 Chain A Binding Site BS01

Receptor Information
>6wn0 Chain A (length=212) Species: 1076 (Rhodopseudomonas palustris) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQVHVIRRENRALYAGLLEKYFRIRHQIYVVERGWKELDRPDGREIDQFD
TEDAVYLLGVDNDDIVAGMRMVPTTSPTLLSDVFPQLALAGPVRRPDAYE
LSRIFVVPRKRGEHGGPRAEAVIQAAAMEYGLSIGLSAFTIVLETWWLPR
LVDQGWKAKPLGLPQDINGFSTTAVIVDVDDDAWVGICNRRSVPGPTLEW
RGLEAIRRHSLP
Ligand information
Ligand IDCOA
InChIInChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
InChIKeyRGJOEKWQDUBAIZ-IBOSZNHHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 1.5.0CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS
ACDLabs 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC21 H36 N7 O16 P3 S
NameCOENZYME A
ChEMBLCHEMBL1213327
DrugBankDB01992
ZINCZINC000008551087
PDB chain6wn0 Chain A Residue 400 [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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PDB6wn0 Structure-Guided Biochemical Analysis of Quorum Signal Synthase Specificities.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		I28 Y29 R33 I104 F105 V106 R111 W146 W147 R150
Binding residue
(residue number reindexed from 1)		I28 Y29 R33 I104 F105 V106 R111 W146 W147 R150
Annotation score3
Enzymatic activity
Enzyme Commision number 2.3.1.229: 4-coumaroyl-homoserine lactone synthase.
Gene Ontology
Molecular Function
GO:0016740 transferase activity
Biological Process
GO:0007165 signal transduction
GO:0009372 quorum sensing

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6wn0, PDBe:6wn0, PDBj:6wn0
PDBsum6wn0
PubMed32356962
UniProtQ6NCZ6|RPAI_RHOPA 4-coumaroyl-homoserine lactone synthase (Gene Name=rpaI)

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