Structure of PDB 4aao Chain A Binding Site BS02

Receptor Information
>4aao Chain A (length=303) Species: 243231 (Geobacter sulfurreducens PCA) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDVMKRAQGLFKPIPAKPPVMKDNPASPSRVELGRMLFFDPRLSASHLIS
CNTCHNVGLGGTDILETSGPRNSPTVLNAVYNIAQFWDGRAEDLAAAKGP
VQASVEMNNKPENLVATLKSIPGYPPLFRKAFPGQGDPVTFDNVAKAIEV
FEATLVTPDAPFDKYLKGNRKAISSTAEQGLALFLDKGCAACHSGVNMGG
TGYFPFGVREDYKVTSTAADKYVFRSPSLRNVAITMPYFHSGKVWKLKDA
VKIMGSAQLGISITDADADKIVTFLNTLTGAQPKVMHPVLPPNSDDTPRP
VSN
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 A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		W116 C219 C222 H223 F236 R268 S269 P270 L272 F282 H283 M297 L302
Binding residue
(residue number reindexed from 1)		W87 C189 C192 H193 F206 R225 S226 P227 L229 F239 H240 M254 L259
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E136
Catalytic site (residue number reindexed from 1) E106
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
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Cellular Component
External links
PDB RCSB:4aao, PDBe:4aao, PDBj:4aao
PDBsum4aao
PubMed22417533
UniProtQ74FY6

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