Structure of PDB 8wf5 Chain A Binding Site BS01

Receptor Information
>8wf5 Chain A (length=152) Species: 9796 (Equus caballus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLSDGEWQQVLNVWGKVEADIAGHGQEVLIRLFTGHPETLEKFDKFKHLK
TEAEMKASEDLKKHGTVVLTALGGILKKKGHHEAELKPLAQSHATKHKIP
IKYLEFISDAIIHVLHSKHPGDFGADAQGAMTKALELFRNDIAAKYKELG
FQ
Ligand information
Ligand IDWC5
InChIInChI=1S/C32H28F6N4O4.Fe/c1-13-17(5-7-27(43)44)23-12-24-18(6-8-28(45)46)14(2)20(40-24)11-26-30(32(36,37)38)16(4)22(42-26)9-21-15(3)29(31(33,34)35)25(41-21)10-19(13)39-23;/h9-12H,5-8H2,1-4H3,(H4,39,40,41,42,43,44,45,46);/q;+2/p-2/b19-10-,20-11-,21-9-,22-9-,23-12-,24-12-,25-10-,26-11-;
InChIKeyJUYXUDVNSZZNQY-NYFTZVNFSA-L
SMILES
SoftwareSMILES
CACTVS 3.385CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Fe][N@@]5C(=CC6=NC(=Cc4c(C)c3C(F)(F)F)C(=C6C(F)(F)F)C)C(=C(CCC(O)=O)C5=C2)C
OpenEye OEToolkits 2.0.7Cc1c2n3c(c1C(F)(F)F)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C)C(F)(F)F)CCC(=O)O)C
CACTVS 3.385CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Fe][N]5C(=CC6=NC(=Cc4c(C)c3C(F)(F)F)C(=C6C(F)(F)F)C)C(=C(CCC(O)=O)C5=C2)C
FormulaC32 H26 F6 Fe N4 O4
NamePROTOPORPHYRIN(CF3)2 CONTAINING FE
ChEMBL
DrugBank
ZINC
PDB chain8wf5 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8wf5 Redox Engineering of Myoglobin by Cofactor Substitution to Enhance Cyclopropanation Reactivity.
Resolution1.72 Å
Binding residue
(original residue number in PDB)		K42 F43 K45 H64 V68 A71 L72 L89 S92 H93 H97 I99 Y103 F138
Binding residue
(residue number reindexed from 1)		K42 F43 K45 H64 V68 A71 L72 L89 S92 H93 H97 I99 Y103 F138
Annotation score2
Enzymatic activity
Enzyme Commision number 1.11.1.-
1.7.-.-
Gene Ontology
Molecular Function
GO:0004601 peroxidase activity
GO:0005344 oxygen carrier activity
GO:0016491 oxidoreductase activity
GO:0019825 oxygen binding
GO:0046872 metal ion binding
GO:0098809 nitrite reductase activity
Biological Process
GO:0015671 oxygen transport
GO:0019430 removal of superoxide radicals
Cellular Component
GO:0005737 cytoplasm
GO:0016528 sarcoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8wf5, PDBe:8wf5, PDBj:8wf5
PDBsum8wf5
PubMed38780472
UniProtP68082|MYG_HORSE Myoglobin (Gene Name=MB)

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