Structure of PDB 3hq7 Chain A Binding Site BS01

Receptor Information
>3hq7 Chain A (length=304) Species: 35554 (Geobacter sulfurreducens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FAADELQQRAQGLFKPVPAKAPTLKGNPASPVKVELGKMLYFDPRLSASH
LISCNTCHNVGLGGGDLQATSTGHKWQQGPINAPTVLNSVFNTAAKGPVQ
ASVEMNNTPDQVVKTLNSIPDYVALFKKAFPGEKDPVTFDNMAKAIEVFE
ATLITPDSPFDQYLKGKKKALDGKQTAGLKLFLDKGCVACHGGLNLGGTG
YFPFGVVEKPKGRFAVTNTAKDEYVFRAPSLRNVAITYPYFHSGVVWSLK
EAVAVMGSAQFGIKLSDDESEAIAAFLGSLTGKQPKVVYPIMPASTDATP
RPRL
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 chain3hq7 Chain A 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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PDB3hq7 CcpA from Geobacter sulfurreducens is a basic di-heme cytochrome c peroxidase.
Resolution2.31 Å
Binding residue
(original residue number in PDB)		C73 C76 H77 S90 T91 G92 H93 W95 Q96 I100 A102 P103 N111 A113 P130 S134 E182
Binding residue
(residue number reindexed from 1)		C54 C57 H58 S71 T72 G73 H74 W76 Q77 I81 A83 P84 N92 A94 P98 S102 E150
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E136
Catalytic site (residue number reindexed from 1) E104
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:3hq7, PDBe:3hq7, PDBj:3hq7
PDBsum3hq7
PubMed19735665
UniProtQ749D0

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