Structure of PDB 3hq9 Chain B Binding Site BS01

Receptor Information
>3hq9 Chain B (length=306) Species: 35554 (Geobacter sulfurreducens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AADELQQRAQGLFKPVPAKAPTLKGNPASPVKVELGKMLYFDPRLSASHL
ISCNTCHNVGLGGGDLQATSTGHGWQKGPRNAPTVLNSVFNTAQFWDGRA
KDLQAPVEMNNTPDQVVKTLNSIPDYVALFKKAFPGEKDPVTFDNMAKAI
EVFEATLITPDSPFDQYLKGKKKALDGKQTAGLKLFLDKGCVACHGGLNL
GGTGYFPFGVVEKGRFAVTNTAKDEYVFRAPSLRNVAITYPYFHSGVVWS
LKEAVAVMGSAQFGIKLSDDESEAIAAFLGSLTGKQPKVVYPIMPASTDA
TPRPRL
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 chain3hq9 Chain B 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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PDB3hq9 CcpA from Geobacter sulfurreducens is a basic di-heme cytochrome c peroxidase.
Resolution1.52 Å
Binding residue
(original residue number in PDB)		C73 C76 H77 S90 R100 A102 P103 N111 F115 W116 M137 E182
Binding residue
(residue number reindexed from 1)		C53 C56 H57 S70 R80 A82 P83 N91 F95 W96 M109 E154
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E136
Catalytic site (residue number reindexed from 1) E108
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:3hq9, PDBe:3hq9, PDBj:3hq9
PDBsum3hq9
PubMed19735665
UniProtQ749D0

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