Structure of PDB 3hrw Chain C Binding Site BS01

Receptor Information
>3hrw Chain C (length=141) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VLSGEDKSNIKAAWGKIGGHGAEYGAEALERMFASFPTTKTYFPHFDVSH
GSAQVKGHGKKVADALASAAGHLDDLPGALSALSDLHAHKLRVDPVNFKL
LSHCLLVTLASHHPADFTPAVHASLDKFLASVSTVLTSKYR
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 C Residue 200 [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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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)		Y42 F43 H45 H58 K61 V62 L66 L83 H87 L91 V93 N97 F98
Binding residue
(residue number reindexed from 1)		Y42 F43 H45 H58 K61 V62 L66 L83 H87 L91 V93 N97 F98
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005344 oxygen carrier activity
GO:0005506 iron ion binding
GO:0019825 oxygen binding
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0001701 in utero embryonic development
GO:0009617 response to bacterium
GO:0015670 carbon dioxide transport
GO:0015671 oxygen transport
GO:0030185 nitric oxide transport
GO:0035634 response to stilbenoid
GO:0048821 erythrocyte development
Cellular Component
GO:0005833 hemoglobin complex
GO:0043209 myelin sheath

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3hrw, PDBe:3hrw, PDBj:3hrw
PDBsum3hrw
PubMed33830076
UniProtP01942|HBA_MOUSE Hemoglobin subunit alpha (Gene Name=Hba)

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