Structure of PDB 3hrw Chain D Binding Site BS01

Receptor Information
>3hrw Chain D (length=146) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VHLTDAEKAAVSCLWGKVNSDEVGGEALGRLLVVYPWTQRYFDSFGDLSS
ASAIMGNAKVKAHGKKVITAFNDGLNHLDSLKGTFASLSELHCDKLHVDP
ENFRLLGNMIVIVLGHHLGKDFTPAAQAAFQKVVAGVATALAHKYH
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 chain3hrw Chain D Residue 200 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3hrw Crystal structure of hemoglobin from mouse (Mus musculus) compared with those from other small animals and humans.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		Y41 F42 H63 V67 A70 L88 H92 L96 N102 F103 L106 L141
Binding residue
(residue number reindexed from 1)		Y41 F42 H63 V67 A70 L88 H92 L96 N102 F103 L106 L141
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005344 oxygen carrier activity
GO:0019825 oxygen binding
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0015670 carbon dioxide transport
GO:0015671 oxygen transport
GO:0030097 hemopoiesis
GO:0030185 nitric oxide transport
GO:0048821 erythrocyte development
Cellular Component
GO:0005833 hemoglobin complex
GO:0043209 myelin sheath

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3hrw, PDBe:3hrw, PDBj:3hrw
PDBsum3hrw
PubMed33830076
UniProtP02088|HBB1_MOUSE Hemoglobin subunit beta-1 (Gene Name=Hbb-b1)

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