Structure of PDB 1kok Chain A Binding Site BS01

Receptor Information
>1kok Chain A (length=294) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTPLVHVASVEKGRSYEDFQKVYNAIALKLREDDEYDNYIGYGPVLVRLA
WHTSGTWDKHDNTGGSYGGTYRFKKEFNDPSNAGLQNGFKFLEPIHKEFP
WISSGDLFSLGGVTAVQEMQGPKIPWRCGRVDTPEDTTPDNGRLPDADKD
ADYVRTFFQRLNMNDREVVALMGAHALGKTHLKNSGYEGPWGAANNVFTN
EFYLNLLNEDWKLEKNDANNEQWDSKSGYMMLPTDYSLIQDPKYLSIVKE
YANDQDKFFKDFSKAFEKLLENGITFPKDAPSPFIFKTLEEQGL
Ligand information
Ligand IDHIF
InChIInChI=1S/C34H38N4O5.Fe/c1-7-20-17(3)23-13-24-18(4)21(9-11-31(39)40)26(35-24)15-27-22(10-12-32(41)42)19(5)25(36-27)14-29-33(43)34(6,8-2)30(38-29)16-28(20)37-23;/h13-16H,7-12H2,1-6H3,(H4,35,36,37,38,39,40,41,42,43);/q;+2/p-2/t34-;/m0./s1
InChIKeySHNLHGIXEIAKPY-GXUZKUJRSA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCc1c(c2n3c1C=C4C(C(=O)C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8CCC(=O)O)C)C(=C(C7=C2)C)CCC(=O)O)(C)CC)C
CACTVS 3.385CCc1c(C)c2C=C3N=C(C=C4[N@@]5[Fe]n2c1C=C6N=C(C=C5C(=C4CCC(O)=O)C)C(=O)[C@@]6(C)CC)C(=C3C)CCC(O)=O
OpenEye OEToolkits 2.0.7CCc1c(c2n3c1C=C4[C@](C(=O)C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8CCC(=O)O)C)C(=C(C7=C2)C)CCC(=O)O)(C)CC)C
CACTVS 3.385CCc1c(C)c2C=C3N=C(C=C4[N]5[Fe]n2c1C=C6N=C(C=C5C(=C4CCC(O)=O)C)C(=O)[C]6(C)CC)C(=C3C)CCC(O)=O
FormulaC34 H36 Fe N4 O5
NameFE(III)-(4-MESOPORPHYRINONE);
FE-MESOPONE;
(8,12-DIETHYL-3,8,13,17-TETRAMETHYL-7-OXO-PORPHYRINATO-2,18-DIPROPIONIC ACID)IRON(III)
ChEMBL
DrugBank
ZINC
PDB chain1kok Chain A Residue 296 [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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PDB1kok Mesopone cytochrome c peroxidase: functional model of heme oxygenated oxidases.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		P44 R48 W51 P145 D146 A147 L171 M172 H175 G178 K179 T180 H181 N184 S185 W191 L232
Binding residue
(residue number reindexed from 1)		P44 R48 W51 P145 D146 A147 L171 M172 H175 G178 K179 T180 H181 N184 S185 W191 L232
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R48 H52 H175 W191 D235
Catalytic site (residue number reindexed from 1) R48 H52 H175 W191 D235
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1kok, PDBe:1kok, PDBj:1kok
PDBsum1kok
PubMed12237229
UniProtP00431|CCPR_YEAST Cytochrome c peroxidase, mitochondrial (Gene Name=CCP1)

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