Structure of PDB 4aan Chain A Binding Site BS01

Receptor Information
>4aan Chain A (length=323) Species: 243231 (Geobacter sulfurreducens PCA) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DVMKRAQGLFKPIPAKPPVMKDNPASPSRVELGRMLFFDPRLSASHLISC
NTCHNVGLGGTDILETSIGHGWQKGPRNSPTVLNAVYNIAQFWDGRAEDL
AAQAKGPVQASVEMNNKPENLVATLKSIPGYPPLFRKAFPGQGDPVTFDN
VAKAIEVFEATLVTPDAPFDKYLKGNRKAISSTAEQGLALFLDKGCAACH
SGVNMGGTGYFPFGVREDPGPVVRPVDDTGRYKVTSTAADKYVFRSPSLR
NVAITMPYFHSGKVWKLKDAVKIMGSAQLGISITDADADKIVTFLNTLTG
AQPKVMHPVLPPNSDDTPRPVSN
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 chain4aan 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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PDB4aan Maca is a Second Cytochrome C Peroxidase of Geobacter Sulfurreducens.
Resolution1.22 Å
Binding residue
(original residue number in PDB)		C73 C76 H77 S90 R100 S102 P103 Q114 F115 W116 R119 Q126 P130 E182 R268
Binding residue
(residue number reindexed from 1)		C50 C53 H54 S67 R77 S79 P80 Q91 F92 W93 R96 Q103 P107 E159 R245
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E136
Catalytic site (residue number reindexed from 1) E113
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:4aan, PDBe:4aan, PDBj:4aan
PDBsum4aan
PubMed22417533
UniProtQ74FY6

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