Structure of PDB 3hq6 Chain B Binding Site BS02

Receptor Information
>3hq6 Chain B (length=313) 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
CHGGLNLGGTGYFPFGVVEKGRFAVTNTAKDEYVFRAPSLRNVAITYPYF
HSGVVWSLKEAVAVMGSAQFGIKLSDDESEAIAAFLGSLTGKQPKVVYPI
MPASTDATPRPRL
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 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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PDB3hq6 CcpA from Geobacter sulfurreducens is a basic di-heme cytochrome c peroxidase.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		C219 C222 H223 V238 R268 A269 P270 L272 Y281 F282 H283 M297 F302 I304
Binding residue
(residue number reindexed from 1)		C198 C201 H202 V217 R236 A237 P238 L240 Y249 F250 H251 M265 F270 I272
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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