Structure of PDB 7qyq Chain A Binding Site BS01

Receptor Information
>7qyq Chain A (length=283) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FQQGLLATPVPAHARHLFFTLQSPEALPAALDALLPQVDGKQLLLGVGAP
LAKALGREIPGLRPFPLLDAAVENPSTQHALWLWLRGDERGDLLLRTQAL
EQALAPALSLADSVDGFLHRGGHDLTGYEDGTENPTDEEAVQAAIAADGS
SFAAFQLWKHDLQYFKSLPQADQDNIIGRRLSDNEELDDAPASAHVKRTA
QESFEPEAFMVRRSVSWADQRGAGLAFVALGKSFEAFEVQLRRMSGLEDG
IIDGLYRFSRPLTGGYYWCPPMSETGVDLSPLL
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 chain7qyq 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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PDB7qyq Unveiling molecular details behind improved activity at neutral to alkaline pH of an engineered DyP-type peroxidase.
Resolution2.599 Å
Binding residue
(original residue number in PDB)		E131 D132 G133 T134 E135 W160 H197 T201 Q203 R214 L227 F229 F239 Q242 M246 L257
Binding residue
(residue number reindexed from 1)		E129 D130 G131 T132 E133 W158 H195 T199 Q201 R212 L225 F227 F237 Q240 M244 L255
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:7qyq, PDBe:7qyq, PDBj:7qyq
PDBsum7qyq
PubMed35950185
UniProtQ88HV5

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