Structure of PDB 4hrr Chain C Binding Site BS01

Receptor Information
>4hrr Chain C (length=149) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VDAAVAKVCGSEAIKANLRRSWGVLSADIEATGLMLMSNLFTLRPDTKTY
FTRLGDVQKGKANSKLRGHAITLTYALNNFVDSLDDPSRLKCVVEKFAVN
HINRKISGDAFGAIVEPMKETLKARMGNYYSDDVAGAWAALVGVVQAAL
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 chain4hrr Chain C Residue 201 [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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PDB4hrr Tertiary and Quaternary Allostery in Tetrameric Hemoglobin from Scapharca inaequivalvis.
Resolution1.25 Å
Binding residue
(original residue number in PDB)		Y50 F51 R53 H69 L73 F97 H101 F111 I114
Binding residue
(residue number reindexed from 1)		Y50 F51 R53 H69 L73 F97 H101 F111 I114
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:0001666 response to hypoxia
GO:0015671 oxygen transport

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:4hrr, PDBe:4hrr, PDBj:4hrr
PDBsum4hrr
PubMed23458680
UniProtP14821|GLB2A_ANAIN Globin-2 A chain

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