Structure of PDB 5ile Chain A Binding Site BS01

Receptor Information
>5ile Chain A (length=154) Species: 9755 (Physeter catodon) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVLSEGEWQLVLHVWAKVEADVAGHGQDILIRLFKSHPETLEKFDRFKHL
KTEAEMKASEDLKKAGVTVLTALGAILKKKGHHEAELKPLAQSHATKHKI
PIKYLEFISEAIIHVLHSRHPGNFGADAQGAMNKALELFRKDIAAKYKEL
GYQG
Ligand information
Ligand ID6CQ
InChIInChI=1S/C34H34N4O4.C7H7.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;1-7-5-3-2-4-6-7;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);2-3,5-6H,1H3;/q;;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;
InChIKeyAESCELVCCZWTTN-HXFTUNQESA-L
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cccc(c1)[Fe]2[N]3C4=CC5=NC(=Cc6n2c(C=C7N=C(C=C3C(=C4C)CCC(O)=O)C(=C7C)CCC(O)=O)c(C=C)c6C)C(=C5C)C=C
CACTVS 3.385Cc1cccc(c1)[Fe]2[N@]3C4=CC5=NC(=Cc6n2c(C=C7N=C(C=C3C(=C4C)CCC(O)=O)C(=C7C)CCC(O)=O)c(C=C)c6C)C(=C5C)C=C
ACDLabs 12.01c9([Fe]426N1=C7C(CCC(=O)O)=C(C1=Cc3n2c(c(c3\C=C)C)C=C5N4=C(C(=C5[C@H]=C)C)C=C8N6C(=C7)C(=C8C)CCC(O)=O)C)cc(C)ccc9
OpenEye OEToolkits 2.0.4Cc1cccc(c1)[Fe]234n5c6c(c(c5C=C7[N]2=C(C=C8N3C(=CC9=[N]4C(=C6)C(=C9C)C=C)C(=C8CCC(=O)O)C)C(=C7C)CCC(=O)O)C=C)C
FormulaC41 H39 Fe N4 O4
Name[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)di(propanoato)(2-)](3-methylphenyl)iron
ChEMBL
DrugBank
ZINC
PDB chain5ile Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5ile Organometallic myoglobins: Formation of Fe-carbon bonds and distal pocket effects on aryl ligand conformations.
Resolution1.77 Å
Binding residue
(original residue number in PDB)		F43 A64 T67 V68 L89 S92 H93 H97 I99 Y103 F138
Binding residue
(residue number reindexed from 1)		F44 A65 T68 V69 L90 S93 H94 H98 I100 Y104 F139
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5ile, PDBe:5ile, PDBj:5ile
PDBsum5ile
PubMed27687333
UniProtP02185|MYG_PHYMC Myoglobin (Gene Name=MB)

[Back to BioLiP]