Structure of PDB 5ilr Chain A Binding Site BS01

Receptor Information
>5ilr Chain A (length=151) Species: 9755 (Physeter catodon) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VLSEGEWQLVLHVWAKVEADVAGHGQDILIRLFKSHPETLEKFDRFKHLK
TEAEMKASEDLKKQGVTVLTALGAILKKKGHHEAELKPLAQSHATKHKIP
IKYLEFISEAIIHVLHSRHPGNFGADAQGAMNKALELFRKDIAAKYKELG
Y
Ligand information
Ligand ID4HE
InChIInChI=1S/C34H34N4O4.C6H4Cl.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;7-6-4-2-1-3-5-6;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);2-5H;/q;;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;
InChIKeyFEKAGXWHIKBYKT-HXFTUNQESA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36([N]7=C(C=C8N6C(=C5)C(=C8CCC(=O)O)C)C(=C(C7=C2)C)CCC(=O)O)c9ccc(cc9)Cl)C=C)C
ACDLabs 12.01O=C(O)CCC1=C(C=7N2C1=CC5=N4[Fe]26(n3c(c([C@H]=C)c(C)c3C=C4C(C)=C5CCC(O)=O)C=C8N6=C(C=7)C(=C8C)\C=C)c9ccc(cc9)Cl)C
CACTVS 3.385CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Fe]([N]5C(=CC6=NC(=Cc4c(C=C)c3C)C(=C6C=C)C)C(=C(CCC(O)=O)C5=C2)C)c7ccc(Cl)cc7
CACTVS 3.385CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Fe]([N@@]5C(=CC6=NC(=Cc4c(C=C)c3C)C(=C6C=C)C)C(=C(CCC(O)=O)C5=C2)C)c7ccc(Cl)cc7
FormulaC40 H36 Cl Fe N4 O4
Name(4-chlorophenyl)[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-)]iron
ChEMBL
DrugBank
ZINC
PDB chain5ilr Chain A Residue 204 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ilr Organometallic myoglobins: Formation of Fe-carbon bonds and distal pocket effects on aryl ligand conformations.
Resolution1.87 Å
Binding residue
(original residue number in PDB)		L29 F43 R45 Q64 V68 L89 S92 H93 H97 I99 Y103 L104 F138
Binding residue
(residue number reindexed from 1)		L29 F43 R45 Q64 V68 L89 S92 H93 H97 I99 Y103 L104 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:5ilr, PDBe:5ilr, PDBj:5ilr
PDBsum5ilr
PubMed27687333
UniProtP02185|MYG_PHYMC Myoglobin (Gene Name=MB)

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