Structure of PDB 2eku Chain A Binding Site BS01

Receptor Information
>2eku Chain A (length=153) Species: 9755 (Physeter catodon) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VLSEGEWQLVLHVWAKVEADVAGHGQDILIRLFKSHPETLEKFDRFKHLK
TEAEMKASEDLKKHGVTVLTALGAILKKKGHHEAELKPLAQSHATKHKIP
IKYLEFISEAIIHVLHSRHPGDFGADAQGAMNKALELFRKDIAAKYKELG
YQG
Ligand information
Ligand ID7HE
InChIInChI=1S/C32H30N4O2.Fe/c1-8-21-18(5)26-12-24-16(3)17(4)25(33-24)13-31-23(10-11-32(37)38)20(7)28(36-31)15-30-22(9-2)19(6)27(35-30)14-29(21)34-26;/h8-9,12-15H,1-2,10-11H2,3-7H3,(H,37,38);/q-4;+4/b24-12-,25-13-,26-12-,27-14-,28-15-,29-14-,30-15-,31-13-;
InChIKeyNDBAFPNZLVVOKH-DMXNWQPRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.5Cc1c(c2n3c1C=C4C(=C(C5=Cc6c(c(c7n6[Fe@]3(N45)N8C(=C7)C(=C(C8=C2)CCC(=O)O)C)C=C)C)C=C)C)C
CACTVS 3.385Cc1c(C)c2C=C3[N@@]4C(=Cc5n6c(C=C7[N@@]8C(=Cc1n2[Fe@]468)C(=C7C=C)C)c(C)c5C=C)C(=C3CCC(O)=O)C
ACDLabs 12.01O=C(O)CCC1=C(C2=Cc5c(\C=C)c(c6C=C8C(\C=C)=C(C7=Cc4c(c(c3C=C1N2[Fe](n34)(n56)N78)C)C)C)C)C
CACTVS 3.385Cc1c(C)c2C=C3[N]4C(=Cc5n6c(C=C7[N]8C(=Cc1n2[Fe]468)C(=C7C=C)C)c(C)c5C=C)C(=C3CCC(O)=O)C
OpenEye OEToolkits 1.7.5Cc1c(c2n3c1C=C4C(=C(C5=Cc6c(c(c7n6[Fe]3(N45)N8C(=C7)C(=C(C8=C2)CCC(=O)O)C)C=C)C)C=C)C)C
FormulaC32 H30 Fe N4 O2
Name7-METHYL-7-DEPROPIONATEHEMIN
ChEMBL
DrugBank
ZINC
PDB chain2eku Chain A Residue 154 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2eku Structure and ligand binding properties of myoglobins reconstituted with monodepropionated heme: functional role of each heme propionate side chain
Resolution1.4 Å
Binding residue
(original residue number in PDB)		T39 F43 R45 H64 T67 L89 H93 H97 I99 Y103 F138
Binding residue
(residue number reindexed from 1)		T39 F43 R45 H64 T67 L89 H93 H97 I99 Y103 F138
Annotation score3
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:0020037 heme 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
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2eku, PDBe:2eku, PDBj:2eku
PDBsum2eku
PubMed17636874
UniProtP02185|MYG_PHYMC Myoglobin (Gene Name=MB)

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