Structure of PDB 1cq2 Chain A Binding Site BS01

Receptor Information
>1cq2 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 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 chain1cq2 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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PDB1cq2 Enhanced visibility of hydrogen atoms by neutron crystallography on fully deuterated myoglobin.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		K42 F43 R45 H64 T67 L89 S92 H93 H97 I99
Binding residue
(residue number reindexed from 1)		K42 F43 R45 H64 T67 L89 S92 H93 H97 I99
Annotation score4
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
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:1cq2, PDBe:1cq2, PDBj:1cq2
PDBsum1cq2
PubMed10725379
UniProtP02185|MYG_PHYMC Myoglobin (Gene Name=MB)

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