Structure of PDB 1wiy Chain B Binding Site BS01

Receptor Information
>1wiy Chain B (length=362) Species: 274 (Thermus thermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKRLSDPLAVLLEWGRAHPRLFLPLPFPLALIFDPEGVEGALLAEGTTKA
TFQYRALSRLTGRGLLTDWGKSWKEARKALKDPFLPKSVRGYREAMEEEA
WAFFGEWRGEERDLDHEMLALSLRLLGRALFGKPLSPSLAEHALKALDRI
MAQTDLAAEARFRKDRGALYREAEALIVHPPLSHLPRERALSEAVTLLVA
GHETVASALTWSFLLLSHRPDWQKRVAESEEAALAAFQEALRLYPPAWIL
TRRLERPLLLGEDRLPQGTTLVLSPYVTQRLYFPEGEAFQPERFLRGTPS
GRYFPFGLGQRLCLGRDFALLEGPIVLRAFFRRFRLDPLPFPRVLAQVTL
RPEGGLPARPRE
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 chain1wiy Chain B Residue 390 [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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PDB1wiy Crystal Structure Analysis of Cytochrome P450 from Thermus thermophilus HB8
Resolution2.0 Å
Binding residue
(original residue number in PDB)		K63 Y68 L79 L80 W87 R91 F98 A221 G222 T225 V226 R273 P328 F329 R334 C336 G338
Binding residue
(residue number reindexed from 1)		K49 Y54 L65 L66 W73 R77 F84 A200 G201 T204 V205 R252 P305 F306 R311 C313 G315
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) A221 E224 T225 V226 F329 C336 E345
Catalytic site (residue number reindexed from 1) A200 E203 T204 V205 F306 C313 E322
Enzyme Commision number ?
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:1wiy, PDBe:1wiy, PDBj:1wiy
PDBsum1wiy
PubMed
UniProtQ53W59

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