Structure of PDB 2aiu Chain A Binding Site BS01

Receptor Information
>2aiu Chain A (length=104) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GDAEAGKKIFVQKCAQCHTVEKGGKHKTGPNLWGLFGRKTGQAPGFSYTD
ANKNKGVIWSEETLMEYLENPKKYIPGTKMIFAGIKKKSEREDLIKYLKQ
ATSS
Ligand information
Ligand IDHEM
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,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyKABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C
ACDLabs 12.01C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O
FormulaC34 H32 Fe N4 O4
NamePROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBankDB18267
ZINC
PDB chain2aiu Chain A Residue 200 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2aiu Remarkably high activities of testicular cytochrome c in destroying reactive oxygen species and in triggering apoptosis
Resolution1.6 Å
Binding residue
(original residue number in PDB)		C15 Q17 C18 H19 P31 L36 G42 Y49 T50 N53 W60 Y68 L69 T79 K80 M81 F83
Binding residue
(residue number reindexed from 1)		C14 Q16 C17 H18 P30 L35 G41 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:0006915 apoptotic process
GO:0042743 hydrogen peroxide metabolic process
GO:2001244 positive regulation of intrinsic apoptotic signaling pathway
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:2aiu, PDBe:2aiu, PDBj:2aiu
PDBsum2aiu
PubMed16757556
UniProtP00015|CYC2_MOUSE Cytochrome c, testis-specific (Gene Name=Cyct)

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