Structure of PDB 3awq Chain A Binding Site BS01

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 IDHEM
InChIInChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyKABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C
ACDLabs 12.01C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O
FormulaC34 H32 Fe N4 O4
NamePROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBankDB18267
ZINC
PDB chain3awq Chain A Residue 501 [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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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)		Y58 R65 V83 Q84 H91 K95 F98 P242 T243 A245 I246 Y249 F287 F288 V291 Q350 H359 C361 P362 G363 V367
Binding residue
(residue number reindexed from 1)		Y50 R57 V75 Q76 H83 K87 F90 P234 T235 A237 I238 Y241 F279 F280 V283 Q342 H351 C353 P354 G355 V359
Annotation score1
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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