Structure of PDB 5fuj Chain A Binding Site BS01

Receptor Information
>5fuj Chain A (length=236) Species: 182057 (Marasmius rotula) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SAHPWKAPGPNDSRGPCPGLNTLANHGFLPRNGRNISVPMIVKAGFEGYN
VQSDILILAGKIGMLTSREADTISLEDLKLHGTIEHDASLSREDVAIGDN
LHFNEAIFTTLANSNPGADVYNISSAAQVQHDRLADSLARNPNVTNTDLT
ATIRSSESAFFLTVMSAGDPLRGEAPKKFVNVFFREERMPIKEGWKRSTT
PITIPLLGPIIERITELSDWKPTGDNCGAIVLSPEL
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 chain5fuj Chain A Residue 350 [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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PDB5fuj Crystallization of a Dimeric Heme Peroxygenase
Resolution1.83 Å
Binding residue
(original residue number in PDB)		P16 C17 P18 G19 L20 Y49 I84 E85 H86 S89 L90 S91 E157 F160
Binding residue
(residue number reindexed from 1)		P16 C17 P18 G19 L20 Y49 I84 E85 H86 S89 L90 S91 E157 F160
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) H86 D87
Catalytic site (residue number reindexed from 1) H86 D87
Enzyme Commision number 1.11.2.1: unspecific peroxygenase.
Gene Ontology
Molecular Function
GO:0004601 peroxidase activity
GO:0046872 metal ion binding
Biological Process
GO:0098869 cellular oxidant detoxification

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Molecular Function
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Biological Process
External links
PDB RCSB:5fuj, PDBe:5fuj, PDBj:5fuj
PDBsum5fuj
PubMed
UniProtA0A023H437

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