Structure of PDB 3vtj Chain A Binding Site BS01

Receptor Information
>3vtj 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
DTTRFEREGAMPVAIQKTLLGQGGVQGLDGETHRHRKQMFMGLMTPERVR
ALAQLFEAEWRRAVPGWTRKGEIVFYDELHEPLTRAVCAWAGVPLPDDEA
GNRAGELRALFDAAGSASPRHLWSRLARRRVDAWAKRIIEGIRAGSIGSG
SGTAAYAIAWHRDRHDDLLSPHVAAVELVNVLRPTVHIAVYITFVAHALQ
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 chain3vtj 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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PDB3vtj A substrate-binding-state mimic of H2O2-dependent cytochrome P450 produced by one-point mutagenesis and peroxygenation of non-native substrates
Resolution2.56 Å
Binding residue
(original residue number in PDB)		Y58 R65 V83 Q84 H91 K95 F98 N238 P242 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 N230 P234 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:3vtj, PDBe:3vtj, PDBj:3vtj
PDBsum3vtj
PubMed
UniProtO24782

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