Structure of PDB 4aal Chain A Binding Site BS01

Receptor Information
>4aal Chain A (length=320) 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
HSGVNMGGTGYFPFGVREDPGPVDDTGRYKVTSTAADKYVFRSPSLRNVA
ITMPYFHSGKVWKLKDAVKIMGSAQLGISITDADADKIVTFLNTLTGAQP
KVMHPVLPPNSDDTPRPVSN
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 chain4aal Chain A Residue 423 [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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PDB4aal Maca is a Second Cytochrome C Peroxidase of Geobacter Sulfurreducens.
Resolution1.84 Å
Binding residue
(original residue number in PDB)		C73 C76 H77 S90 G92 H93 W95 Q96 R100 S102 P103 N111 Q114 F115 W116 Q132 R268
Binding residue
(residue number reindexed from 1)		C51 C54 H55 S68 G70 H71 W73 Q74 R78 S80 P81 N89 Q92 F93 W94 Q110 R242
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4aal, PDBe:4aal, PDBj:4aal
PDBsum4aal
PubMed22417533
UniProtQ74FY6

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