Structure of PDB 1n97 Chain B Binding Site BS01

Receptor Information
>1n97 Chain B (length=385) Species: 262724 (Thermus thermophilus HB27) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKRLSLREAWPYLKDLQQDPLAVLLAWGRAHPRLFLPLPRFPLALIFDPE
GVEGALLAEGTTKATFQYRALSRLTGRGLLTDWGESWKEARKALKDPFLP
KNVRGYREAMEEEARAFFGEWRGEERDLDHEMLALSLRLLGRALFGKPLS
PSLAEHALKALDRIMAQTRSPLALLDLAAEARFRKDRGALYREAEALIVH
PPLSHLPRERALSEAVTLLVAGHETVASALTWSFLLLSHRPDWQKRVAES
EEAALAAFQEALRLYPPAWILTRRLERPLLLGEDRLPPGTTLVLSPYVTQ
RLHFPDGEAFRPERFLEERGTPSGRYFPFGLGQRLCLGRDFALLEGPIVL
RAFFRRFRLDPLPFPRVLAQVTLRPEGGLPARPRE
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 chain1n97 Chain B Residue 603 [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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PDB1n97 Preliminary Characterization and Crystal Structure of a Thermostable Cytochrome P450 from Thermus thermophilus
Resolution1.8 Å
Binding residue
(original residue number in PDB)		K63 Y68 L79 L80 W87 R91 L218 A221 G222 T225 R273 P328 F329 R334 C336 G338 A342
Binding residue
(residue number reindexed from 1)		K63 Y68 L79 L80 W87 R91 L218 A221 G222 T225 R273 P328 F329 R334 C336 G338 A342
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) T225 F329 C336
Catalytic site (residue number reindexed from 1) T225 F329 C336
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:1n97, PDBe:1n97, PDBj:1n97
PDBsum1n97
PubMed12401810
UniProtQ746J6

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