Structure of PDB 4aao Chain B Binding Site BS01

Receptor Information
>4aao Chain B (length=305) Species: 243231 (Geobacter sulfurreducens PCA) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDVMKRAQGLFKPIPAKPPVMKDNPASPSRVELGRMLFFDPRLSASHLIS
CNTCHNVGLGGTDILETSGPRNSPTVLNAVYNIAQFWDGRAEDLAAQAKG
PVQASVEMNNKPENLVATLKSIPGYPPLFRKAFPGQGDPVTFDNVAKAIE
VFEATLVTPDAPFDKYLKGNRKAISSTAEQGLALFLDKGCAACHSGVNMG
GTGYFPFGVREDGRYKVTSTAADKYVFRSPSLRNVAITMPYFHSGKVWKL
KDAVKIMGSAQLGISITDADADKIVTFLNTLTGAQPKVMHPVLPPNSDDT
PRPVS
Ligand information
Ligand IDHEC
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,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;
InChIKeyHXQIYSLZKNYNMH-LJNAALQVSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C
OpenEye OEToolkits 1.5.0CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C
CACTVS 3.341C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C
CACTVS 3.341CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C
FormulaC34 H34 Fe N4 O4
NameHEME C
ChEMBL
DrugBank
ZINC
PDB chain4aao 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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PDB4aao Maca is a Second Cytochrome C Peroxidase of Geobacter Sulfurreducens.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		C73 C76 H77 P103 N111 F115 W116 P130 S134 M137 E182 R268
Binding residue
(residue number reindexed from 1)		C51 C54 H55 P74 N82 F86 W87 P101 S105 M108 E153 R228
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E136
Catalytic site (residue number reindexed from 1) E107
Enzyme Commision number 1.11.1.5: cytochrome-c peroxidase.
Gene Ontology
Molecular Function
GO:0004130 cytochrome-c peroxidase activity
GO:0004601 peroxidase activity
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0042597 periplasmic space

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4aao, PDBe:4aao, PDBj:4aao
PDBsum4aao
PubMed22417533
UniProtQ74FY6

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