Structure of PDB 7qyz Chain A Binding Site BS01

Receptor Information
>7qyz Chain A (length=282) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QQGLLATPVPAHARHLFFTLQSPEALPAALDALLPQVDGKQLLLGVGAPL
AKALGREIPGLRPFPLLDAAVENPSTQHALWLWLRGDERGDLLLRTQALE
QALAPALSLADSVDGFLHRGGYDLTGYEDGTENPTDEEVVQAAIAADGSS
FAAFQLWKHDLQYFKSLPQADQDNIIGRRLSDNEKLDDAPASAHVKRTAQ
ESFEPEAFMVRRSVSWADQRGAGLAFVALGKSFEAFEVQLRRMSGLEDGI
IDGLYRFSRPLTGGYYWCPPMSETGVDLSPLL
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 chain7qyz Chain A Residue 301 [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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PDB7qyz Unveiling molecular details behind improved activity at neutral to alkaline pH of an engineered DyP-type peroxidase.
Resolution2.452 Å
Binding residue
(original residue number in PDB)		T134 E135 W160 H197 T201 Q203 R214 L227 F229 F239 Q242 M246 L257
Binding residue
(residue number reindexed from 1)		T131 E132 W157 H194 T198 Q200 R211 L224 F226 F236 Q239 M243 L254
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004601 peroxidase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7qyz, PDBe:7qyz, PDBj:7qyz
PDBsum7qyz
PubMed35950185
UniProtQ88HV5

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