Structure of PDB 1ac8 Chain A Binding Site BS01
Receptor Information
>1ac8 Chain A (length=291) Species:
4932
(Saccharomyces cerevisiae) [
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LVHVASVEKGRSYEDFQKVYNAIALKLREDDEYDNYIGYGPVLVRLAWHI
SGTWDKHDNTGGSYGGTYRFKKEFNDPSNAGLQNGFKFLEPIHKEFPWIS
SGDLFSLGGVTAVQEMQGPKIPWRCGRVDTPEDTTPDNGRLPDADKDAGY
VRTFFQRLNMNDREVVALMGAHALGKTHLKNSGYEGPGGAANNVFTNEFY
LNLLNEDWKLEKNDANNEQWDSKSGYMMLPTDYSLIQDPKYLSIVKEYAN
DQDKFFKDFSKAFEKLLEDGITFPKDAPSPFIFKTLEEQGL
Ligand information
Ligand ID
HEM
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,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-;
InChIKey
KABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
Software
SMILES
OpenEye OEToolkits 1.7.6
Cc1c2n3c(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 3.385
CC1=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 12.01
C=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
Formula
C34 H32 Fe N4 O4
Name
PROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBank
DB18267
ZINC
PDB chain
1ac8 Chain A Residue 295 [
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Receptor-Ligand Complex Structure
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PDB
1ac8
The Asp-His-Fe Triad of Cytochrome C Peroxidase Controls the Reduction Potential, Electronic Structure, and Coupling of the Tryptophan Free Radical to the Heme
Resolution
2.1 Å
Binding residue
(original residue number in PDB)
R48 W51 P145 D146 M172 A174 H175 G178 K179 T180 H181 N184 S185 L232
Binding residue
(residue number reindexed from 1)
R45 W48 P142 D143 M169 A171 H172 G175 K176 T177 H178 N181 S182 L229
Annotation score
1
Enzymatic activity
Catalytic site (original residue number in PDB)
R48 H52 H175 G191 D235
Catalytic site (residue number reindexed from 1)
R45 H49 H172 G188 D232
Enzyme Commision number
1.11.1.5
: cytochrome-c peroxidase.
Gene Ontology
Molecular Function
GO:0004601
peroxidase activity
GO:0020037
heme binding
Biological Process
GO:0006979
response to oxidative stress
GO:0034599
cellular response to oxidative stress
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Molecular Function
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Biological Process
External links
PDB
RCSB:1ac8
,
PDBe:1ac8
,
PDBj:1ac8
PDBsum
1ac8
PubMed
UniProt
P00431
|CCPR_YEAST Cytochrome c peroxidase, mitochondrial (Gene Name=CCP1)
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