Structure of PDB 1rse Chain A Binding Site BS01

Receptor Information
>1rse 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
TEAEMKASEDLKKHGTVVLTALGGILKKKGHHEAELKPLAQDHATKHKIP
IKYLEFISDAIIHVLHSKHPGDFGADAQGAMTKALELFRNDIAAKYKELG
FQG
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 chain1rse 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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PDB1rse Electrostatic modification of the active site of myoglobin: characterization of the proximal Ser92Asp variant.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		F43 K45 H64 V68 H93 H97 I99 Y103
Binding residue
(residue number reindexed from 1)		F43 K45 H64 V68 H93 H97 I99 Y103
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: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:1rse, PDBe:1rse, PDBj:1rse
PDBsum1rse
PubMed8794773
UniProtP68082|MYG_HORSE Myoglobin (Gene Name=MB)

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