Structure of PDB 1cg5 Chain A Binding Site BS01

Receptor Information
>1cg5 Chain A (length=141) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VLSSQNKKAIEELGNLIKANAEAWGADALARLFELHPQTKTYFSKFSGFE
ACNEQVKKHGKRVMNALADATHHLDNLHLHLEDLARKHGENLLVDPHNFH
LFADCIVVTLAVNLQAFTPVTHCAVDKFLELVAYELSSCYR
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 chain1cg5 Chain A Residue 142 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1cg5 Structures of the deoxy and CO forms of haemoglobin from Dasyatis akajei, a cartilaginous fish.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		Y42 F43 H59 R62 L84 K87 H88 L92 V94 F102 L136
Binding residue
(residue number reindexed from 1)		Y42 F43 H59 R62 L84 K87 H88 L92 V94 F102 L136
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004601 peroxidase activity
GO:0005344 oxygen carrier activity
GO:0019825 oxygen binding
GO:0020037 heme binding
GO:0031720 haptoglobin binding
GO:0043177 organic acid binding
GO:0046872 metal ion binding
Biological Process
GO:0015671 oxygen transport
GO:0042744 hydrogen peroxide catabolic process
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005833 hemoglobin complex
GO:0031838 haptoglobin-hemoglobin complex
GO:0072562 blood microparticle

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1cg5, PDBe:1cg5, PDBj:1cg5
PDBsum1cg5
PubMed10393295
UniProtP56691|HBA_HEMAK Hemoglobin subunit alpha (Gene Name=hba)

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