Structure of PDB 3hq9 Chain B Binding Site BS02

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 401 [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)		C219 C222 H223 G237 V238 R268 A269 P270 L272 Y281 F282 H283 M297 F302
Binding residue
(residue number reindexed from 1)		C191 C194 H195 G209 V210 R229 A230 P231 L233 Y242 F243 H244 M258 F263
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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