Structure of PDB 3pvy Chain A Binding Site BS01

Receptor Information
>3pvy Chain A (length=304) Species: 511145 (Escherichia coli str. K-12 substr. MG1655) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRSTQEERFEQRIAQETAIEPQDWMPDAYRKTLIRQIGQHAHSEIVGMLP
EGNWITRAPTLRRKAILLAKVQDEAGHGLYLYSAAETLGCAREDIYQKML
DGRMKYSSIFNYPTLSWADIGVIGWLVDGAAIVNQVALCRTSYGPYARAM
VKICKEESFHQRQGFEACMALAQGSEAQKQMLQDAINRFWWPALMMFGPN
DDNSPNSARSLTWKIKRFTNDELRQRFVDNTVPQVEMLGMTVPDPDLHFD
TESGHYRFGEIDWQEFNEVINGRGICNQERLDAKRKAWEEGTWVREAALA
HAQK
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 chain3pvy Chain A Residue 310 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3pvy Structural and Functional Studies of the Escherichia coli Phenylacetyl-CoA Monooxygenase Complex.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		R33 Q34 H38 S41 K103 S105 S106 N132 M194 G196 P197 S202 P203 N204 K214 N218 F264 I268
Binding residue
(residue number reindexed from 1)		R35 Q36 H40 S43 K105 S107 S108 N134 M196 G198 P199 S204 P205 N206 K216 N220 F266 I270
Annotation score3
Enzymatic activity
Enzyme Commision number 1.14.13.149: phenylacetyl-CoA 1,2-epoxidase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0016491 oxidoreductase activity
GO:0097266 phenylacetyl-CoA 1,2-epoxidase activity
Biological Process
GO:0010124 phenylacetate catabolic process
Cellular Component
GO:0005829 cytosol
GO:0062077 phenylacetyl-CoA 1,2-epoxidase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3pvy, PDBe:3pvy, PDBj:3pvy
PDBsum3pvy
PubMed21247899
UniProtP76077|PAAA_ECOLI 1,2-phenylacetyl-CoA epoxidase, subunit A (Gene Name=paaA)

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