Structure of PDB 7oqr Chain B Binding Site BS01

Receptor Information
>7oqr Chain B (length=271) Species: 5693 (Trypanosoma cruzi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KVTEAPPFDVNSLRRDIEEILSEDMSKGPLFVRLAWHEAGSWDCRKKDGS
PNSASMRFHPECSYAGNKGLDKGRNALESLKKKYPKISYADLWSFAAVVS
IEAMGGPEIPWRWGRVDAKDGSVCGPDGRLPDASRMQDHVRDVFSRLGFN
DEETVALIGAHTCGECHLENTGYVGPFTHDKYGFDNSFFTELFGNEWMLN
PNVKKMQFMDKTTNRLMMLPADVSILLDDKYRSIAKKYADDNDYFCNAFS
KAYQKLLEVGTTDLKSLPAES
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 chain7oqr Chain B Residue 401 [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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PDB7oqr Crystal structure of Trypanosoma cruzi heme peroxidase and characterization of its substrate specificity and compound I intermediate.
Resolution1.76 Å
Binding residue
(original residue number in PDB)		P85 W92 P187 A189 L213 A216 H217 G220 E221 C222 H223 N226 T227 L275 Y309
Binding residue
(residue number reindexed from 1)		P29 W36 P131 A133 L157 A160 H161 G164 E165 C166 H167 N170 T171 L219 Y253
Annotation score1
Enzymatic activity
Enzyme Commision number 1.11.1.5: cytochrome-c peroxidase.
Gene Ontology
Molecular Function
GO:0004601 peroxidase activity
GO:0016688 L-ascorbate peroxidase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0000302 response to reactive oxygen species
GO:0006979 response to oxidative stress
GO:0034599 cellular response to oxidative stress
GO:0042744 hydrogen peroxide catabolic process
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7oqr, PDBe:7oqr, PDBj:7oqr
PDBsum7oqr
PubMed35772495
UniProtQ8I1N3

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