Structure of PDB 1iqc Chain A Binding Site BS04

Receptor Information
>1iqc Chain A (length=308) Species: 915 (Nitrosomonas europaea) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ANEPIQPIKAVTPENADMAELGKMLFFDPRLSKSGFISCNSCHNLSMGGT
DNITTSIGHKWQQGPINAPTVLNSSMNLAQFWDGRAKDLKEQAAGPIANP
KEMASTHEIAEKVVASMPQYRERFKKVFGSDEVTIDRITTAIAQFEETLV
TPGSKFDKWLEGDKNALNQDELEGYNLFKGSGCVQCHNGPAVGGSSYQKM
GVFKPYETKNPAAGRMDVTGNEADRNVFKVPTLRNIELTYPYFHDGGAAT
LEQAVETMGRIQLNREFNKDEVSKIVAFLKTLTGDQPDFKLPILPPSNND
TPRSQPYE
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 chain1iqc Chain A Residue 402 [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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PDB1iqc Crystal structure of Nitrosomonas europaea cytochrome c peroxidase and the structural basis for ligand switching in bacterial di-heme peroxidases
Resolution1.8 Å
Binding residue
(original residue number in PDB)		W82 F178 C183 Q185 C186 H187 M200 P231 I236 Y242 F243 H244 M258 Q262 L263
Binding residue
(residue number reindexed from 1)		W82 F178 C183 Q185 C186 H187 M200 P231 I236 Y242 F243 H244 M258 Q262 L263
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E102
Catalytic site (residue number reindexed from 1) E102
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:1iqc, PDBe:1iqc, PDBj:1iqc
PDBsum1iqc
PubMed11695895
UniProtP55929|CCPR_NITEU Cytochrome c551 peroxidase (Gene Name=ccp)

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