Structure of PDB 3hq6 Chain A Binding Site BS01

Receptor Information
>3hq6 Chain A (length=324) Species: 35554 (Geobacter sulfurreducens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADELQQRAQGLFKPVPAKAPTLKGNPASPVKVELGKMLYFDPRLSASHLI
SCNTCHNVGLGGGDLQATSTGHGWQKGPRNAPTVLNSVFNTAQFWDGRAK
DLAEQAKGPVQASVEMNNTPDQVVKTLNSIPDYVALFKKAFPGEKDPVTF
DNMAKAIEVFEATLITPDSPFDQYLKGKKKALDGKQTAGLKLFLDKGCVA
CHGGLNLGGTGYFPFGVVEKPAENILPLGDKGRFAVTNTAKDEYVFRAPS
LRNVAITYPYFHSGVVWSLKEAVAVMGSAQFGIKLSDDESEAIAAFLGSL
TGKQPKVVYPIMPASTDATPRPRL
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 chain3hq6 Chain A Residue 400 [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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PDB3hq6 CcpA from Geobacter sulfurreducens is a basic di-heme cytochrome c peroxidase.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		C73 C76 H77 S90 T91 G92 H93 W95 Q96 R100 A102 P103 N111 W116 E182
Binding residue
(residue number reindexed from 1)		C52 C55 H56 S69 T70 G71 H72 W74 Q75 R79 A81 P82 N90 W95 E161
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E136
Catalytic site (residue number reindexed from 1) E115
Enzyme Commision number 1.11.1.5: cytochrome-c peroxidase.
Gene Ontology
Molecular Function
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
GO:0020037 heme binding

View graph for
Molecular Function
External links
PDB RCSB:3hq6, PDBe:3hq6, PDBj:3hq6
PDBsum3hq6
PubMed19735665
UniProtQ749D0

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