Structure of PDB 1akk Chain A Binding Site BS01
Receptor Information
>1akk Chain A (length=104) Species:
9796
(Equus caballus) [
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GDVEKGKKIFVQKCAQCHTVEKGGKHKTGPNLHGLFGRKTGQAPGFTYTD
ANKNKGITWKEETLMEYLENPKKYIPGTKMIFAGIKKKTEREDLIAYLKK
ATNE
Ligand information
Ligand ID
HEC
InChI
InChI=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-;
InChIKey
HXQIYSLZKNYNMH-LJNAALQVSA-N
SMILES
Software
SMILES
ACDLabs 10.04
O=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 1.5.0
CC=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 3.341
C\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 3.341
CC=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
Formula
C34 H34 Fe N4 O4
Name
HEME C
ChEMBL
DrugBank
ZINC
PDB chain
1akk Chain A Residue 105 [
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Receptor-Ligand Complex Structure
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PDB
1akk
Solution structure of oxidized horse heart cytochrome c.
Resolution
N/A
Binding residue
(original residue number in PDB)
C14 C17 H18 T28 T40 Y48 T49 N52 W59 Y67 T78 K79 M80 F82 L94
Binding residue
(residue number reindexed from 1)
C14 C17 H18 T28 T40 Y48 T49 N52 W59 Y67 T78 K79 M80 F82 L94
Annotation score
4
Enzymatic activity
Enzyme Commision number
?
Gene Ontology
Molecular Function
GO:0005515
protein binding
GO:0008289
lipid binding
GO:0009055
electron transfer activity
GO:0020037
heme binding
GO:0042802
identical protein 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:0006915
apoptotic process
GO:0018063
cytochrome c-heme linkage
GO:0043065
positive regulation of apoptotic process
GO:0043280
positive regulation of cysteine-type endopeptidase activity involved in apoptotic process
GO:2001056
positive regulation of cysteine-type endopeptidase activity
Cellular Component
GO:0005739
mitochondrion
GO:0005758
mitochondrial intermembrane space
GO:0005829
cytosol
GO:0070069
cytochrome complex
View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:1akk
,
PDBe:1akk
,
PDBj:1akk
PDBsum
1akk
PubMed
9245419
UniProt
P00004
|CYC_HORSE Cytochrome c (Gene Name=CYCS)
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