Structure of PDB 1ymc Chain A Binding Site BS01

Receptor Information
>1ymc Chain A (length=153) Species: 9796 (Equus caballus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLSDGEWQQVLNVWGKVEADIAGHGQEVLIRLFTGHPETLEKFDKFKHLK
TEAEMKASEDLKKHGTVVLTALGGILKKKGHHEAELKPLAQSHATKHKIP
IKYLEFISDAIIHVLHSKHPGDFGADAQGAMTKALELFRNDIAAKYKELG
FQG
Ligand information
Ligand IDCLN
InChIInChI=1S/C34H34N4O4S.Fe/c1-6-20-17(2)24-13-25-18(3)21(7-9-32(39)40)27(35-25)15-28-22(8-10-33(41)42)19(4)26(36-28)14-30-23-11-12-43-34(23,5)31(38-30)16-29(20)37-24;/h6,11-16,23H,1,7-10H2,2-5H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/t23-,34-;/m1./s1
InChIKeyXAZJCRKXDLHNIU-ZIOPHDENSA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C=C)C)C9(C(C7=C2)C=CS9)C)C)CCC(=O)O
OpenEye OEToolkits 2.0.7Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C=C)C)[C@]9(C(C7=C2)C=CS9)C)C)CCC(=O)O
CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Fe][N@]5C(=CC1=N2)C(=C(C=C)C5=CC6=NC(=Cc4c(C)c3CCC(O)=O)[C@H]7C=CS[C@@]67C)C
CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Fe][N]5C(=CC1=N2)C(=C(C=C)C5=CC6=NC(=Cc4c(C)c3CCC(O)=O)[CH]7C=CS[C]67C)C
FormulaC34 H32 Fe N4 O4 S
NameSULFUR SUBSTITUTED PROTOPORPHYRIN IX
ChEMBL
DrugBank
ZINC
PDB chain1ymc 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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PDB1ymc Three-dimensional structure of cyanomet-sulfmyoglobin C.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		F43 K45 V68 A71 L72 L89 S92 H93 H97 I99 Y103 L104 I107 F138
Binding residue
(residue number reindexed from 1)		F43 K45 V68 A71 L72 L89 S92 H93 H97 I99 Y103 L104 I107 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: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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1ymc, PDBe:1ymc, PDBj:1ymc
PDBsum1ymc
PubMed8197124
UniProtP68082|MYG_HORSE Myoglobin (Gene Name=MB)

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