Structure of PDB 3awq Chain A Binding Site BS02

Receptor Information
>3awq Chain A (length=407) Species: 13689 (Sphingomonas paucimobilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPDETLSLLADPYRFISRQCQRLGANAFESRFLLKKTNCLKGAKAAEIFY
DTTRFEREGAMPVAIQKTLFGQGGVQGLDGETHRHRKQMFMGLMTPERVR
ALAQLFEAEWRRAVPGWTRKGEIVFYDELHEPLTRAVCAWAGVPLPDDEA
GNRAGELRALFDAAGSASPRHLWSRLARRRVDAWAKRIIEGIRAGSIGSG
SGTAAYAIAWHRDRHDDLLSPHVAAVELVNVLRPTVAIAVYITFVAHALQ
TCSGIRAALVQQPDYAELFVQEVRRFYPFFPAVVARASQDFEWEGMAFPE
GRQVVLDLYGSNHDAATWADPQEFRPERFRAWDEDSFNFIPQGGGDHYLG
HRCPGEWIVLAIMKVAAHLLVNAMRYDVPDQDLSIDFARLPALPKSGFVM
RNVHIGG
Ligand information
Ligand IDPLM
InChIInChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)
InChIKeyIPCSVZSSVZVIGE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCC(=O)O
ACDLabs 10.04O=C(O)CCCCCCCCCCCCCCC
CACTVS 3.341CCCCCCCCCCCCCCCC(O)=O
FormulaC16 H32 O2
NamePALMITIC ACID
ChEMBLCHEMBL82293
DrugBankDB03796
ZINCZINC000006072466
PDB chain3awq Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3awq Crystal structure of H2O2-dependent cytochrome P450SPalpha with its bound fatty acid substrate: insight into the regioselective hydroxylation of fatty acids at the alpha position.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		G173 R241 P242
Binding residue
(residue number reindexed from 1)		G165 R233 P234
Annotation score5
Enzymatic activity
Enzyme Commision number 1.11.2.4: fatty-acid peroxygenase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0020037 heme binding
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:3awq, PDBe:3awq, PDBj:3awq
PDBsum3awq
PubMed21719702
UniProtO24782

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