Structure of PDB 4aam Chain A Binding Site BS01

Receptor Information
>4aam Chain A (length=324) Species: 243231 (Geobacter sulfurreducens PCA) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDVMKRAQGLFKPIPAKPPVMKDNPASPSRVELGRMLFFDPRLSASHLIS
CNTCHNVGLGGTDILETSIGHGWQKGPRNSPTVLNAVYNIAQFWDGRAED
LAAQAKGPVQASVEMNNKPENLVATLKSIPGYPPLFRKAFPGQGDPVTFD
NVAKAIEVFEATLVTPDAPFDKYLKGNRKAISSTAEQGLALFLDKGCAAC
HSGVNMGGTGYFPFGVREDPGPVVRPVDDTGRYKVTSTAADKYVFRSPSL
RNVAITMPYFHSGKVWKLKDAVKIMGSAQLGISITDADADKIVTFLNTLT
GAQPKVMHPVLPPNSDDTPRPVSN
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 chain4aam Chain A Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4aam Maca is a Second Cytochrome C Peroxidase of Geobacter Sulfurreducens.
Resolution2.17 Å
Binding residue
(original residue number in PDB)		C73 C76 H77 S90 R100 S102 P103 Q114 F115 W116 R119 Q126 P130 E136 E182 R268
Binding residue
(residue number reindexed from 1)		C51 C54 H55 S68 R78 S80 P81 Q92 F93 W94 R97 Q104 P108 E114 E160 R246
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E136
Catalytic site (residue number reindexed from 1) E114
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

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4aam, PDBe:4aam, PDBj:4aam
PDBsum4aam
PubMed22417533
UniProtQ74FY6

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