Structure of PDB 3rgk Chain A Binding Site BS01

Receptor Information
>3rgk Chain A (length=149) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLSDGEWQLVLNVWGKVEADIPGHGQEVLIRLFKGHPETLEKFDRFKHLK
SEDEMKASEDLKKHGATVLTALGGILKKKGHHEAEIKPLAQSHATKHKIP
VKYLEFISEAIIQVLQSKHPGDFGADAQGAMNKALELFRKDMASNYKEL
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 chain3rgk Chain A Residue 154 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3rgk X-ray crystal structure of a recombinant human myoglobin mutant at 2.8 A resolution
Resolution1.65 Å
Binding residue
(original residue number in PDB)		K42 F43 R45 H64 V68 L89 S92 H93 H97 I99 Y103 F138
Binding residue
(residue number reindexed from 1)		K42 F43 R45 H64 V68 L89 S92 H93 H97 I99 Y103 F138
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:0005515 protein binding
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:0001666 response to hypoxia
GO:0007507 heart development
GO:0015671 oxygen transport
GO:0019430 removal of superoxide radicals
GO:0043353 enucleate erythrocyte differentiation
GO:0050873 brown fat cell differentiation
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
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:3rgk, PDBe:3rgk, PDBj:3rgk
PDBsum3rgk
PubMed2342104
UniProtP02144|MYG_HUMAN Myoglobin (Gene Name=MB)

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