Structure of PDB 2rfc Chain B Binding Site BS01

Receptor Information
>2rfc Chain B (length=338) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LNDPVHYDGAWHVYKYSDVKHVLMNDKIFSSNPGNRYSGISFITMDNPEH
KEFRDISAPYFLPSKINDYKDFIEETSNDLIKNIDNKDIISEYAVRLPVN
IISKILGIPDSDMPLFKLWSDYIIGNKRDENFNYVNNRMVSRLLEIFKSD
SHGIINVLAGSSLKNRKLTMDEKIKYIMLLIIGGNETTTNLIGNMIRVID
ENPDIIDDALKNRSGFVEETLRYYSPIQFLPHRFAAEDSYINNKKIKKGD
QVIVYLGSANRDETFFDEPDLFKIGRREMHLAFGIGIHMCLGAPLARLEA
SIALNDILNHFKRIKIDYKKSRLLDNKMVLGYDKLFLS
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 chain2rfc Chain B Residue 410 [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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PDB2rfc Crystal Structure and Properties of CYP231A2 from the Thermoacidophilic Archaeon Picrophilus torridus.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		R68 L193 L194 G198 T201 T202 L205 L244 R247 A296 F297 H302 C304 G306 A310
Binding residue
(residue number reindexed from 1)		R54 L179 L180 G184 T187 T188 L191 L230 R233 A282 F283 H288 C290 G292 A296
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G139 G197 E200 T201 T202 I241 C304 L305 G306 E313 V343
Catalytic site (residue number reindexed from 1) G125 G183 E186 T187 T188 I227 C290 L291 G292 E299 V329
Enzyme Commision number 1.14.14.1: unspecific monooxygenase.
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:0016712 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, reduced flavin or flavoprotein as one donor, and incorporation of one atom of oxygen
GO:0020037 heme binding
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:2rfc, PDBe:2rfc, PDBj:2rfc
PDBsum2rfc
PubMed18197710
UniProtQ6KZ68

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