Structure of PDB 1i54 Chain B Binding Site BS01

Receptor Information
>1i54 Chain B (length=103) Species: 8237 (Thunnus thynnus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GDVAKGKKTFVQKCAQCHTVENGGKHKVGPNLWGLFGRKTGQAEGYSYTD
ANKSKGIVWNNDTLMEYLENPKKYIPGTKMIFAGIKKKGERQDLVAYLKS
ATS
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 chain1i54 Chain B Residue 1106 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1i54 Electron tunneling in protein crystals.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		C14 C17 H18 G29 P30 G41 Y46 Y48 T49 N52 W59 Y67 L68 T78 K79 M80 F82
Binding residue
(residue number reindexed from 1)		C14 C17 H18 G29 P30 G41 Y46 Y48 T49 N52 W59 Y67 L68 T78 K79 M80 F82
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0009055 electron transfer activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0006122 mitochondrial electron transport, ubiquinol to cytochrome c
GO:0006123 mitochondrial electron transport, cytochrome c to oxygen
GO:0043280 positive regulation of cysteine-type endopeptidase activity involved in apoptotic process
Cellular Component
GO:0005739 mitochondrion
GO:0005758 mitochondrial intermembrane space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1i54, PDBe:1i54, PDBj:1i54
PDBsum1i54
PubMed11296248
UniProtP81459|CYC_THUAA Cytochrome c (Gene Name=cyc)

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