Structure of PDB 3pvt Chain A Binding Site BS01

Receptor Information
>3pvt 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 ID3HC
InChIInChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14+,18+,19+,20-,24+/m0/s1
InChIKeyQHHKKMYHDBRONY-VKBDFPRVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O)O
ACDLabs 10.04O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)CC(O)C
OpenEye OEToolkits 1.5.0CC(CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)O
CACTVS 3.341C[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
CACTVS 3.341C[CH](O)CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
FormulaC25 H42 N7 O18 P3 S
Name3-HYDROXYBUTANOYL-COENZYME A;
3-HYDROXYBUTYRYL-COENZYME A
ChEMBL
DrugBank
ZINCZINC000008551316
PDB chain3pvt Chain A Residue 310 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3pvt Structural and Functional Studies of the Escherichia coli Phenylacetyl-CoA Monooxygenase Complex.
Resolution2.03 Å
Binding residue
(original residue number in PDB)		R33 Q34 H38 S41 E42 K103 S105 S106 A129 N132 Q133 M194 G196 P197 S202 P203 N204 K214 F264 I268
Binding residue
(residue number reindexed from 1)		R35 Q36 H40 S43 E44 K105 S107 S108 A131 N134 Q135 M196 G198 P199 S204 P205 N206 K216 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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3pvt, PDBe:3pvt, PDBj:3pvt
PDBsum3pvt
PubMed21247899
UniProtP76077|PAAA_ECOLI 1,2-phenylacetyl-CoA epoxidase, subunit A (Gene Name=paaA)

[Back to BioLiP]