Structure of PDB 4hrt Chain G Binding Site BS01
Receptor Information
>4hrt Chain G (length=149) [
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VDAAVAKVCGSEAIKANLRRSWGVLSADIEATGLMLMSNLFTLRPDTKTY
FTRLGDVQKGKANSKLRGHAITLTYALNNFVDSLDDPSRLKCVVEKFAVN
HINRKISGDAFGAIVEPMKETLKARMGNYYSDDVAGAWAALVGVVQAAL
Ligand information
Ligand ID
HEM
InChI
InChI=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-;
InChIKey
KABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
Software
SMILES
OpenEye OEToolkits 1.7.6
Cc1c2n3c(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 3.385
CC1=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 12.01
C=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
Formula
C34 H32 Fe N4 O4
Name
PROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBank
DB18267
ZINC
PDB chain
4hrt Chain G Residue 201 [
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Receptor-Ligand Complex Structure
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PDB
4hrt
Tertiary and Quaternary Allostery in Tetrameric Hemoglobin from Scapharca inaequivalvis.
Resolution
1.46 Å
Binding residue
(original residue number in PDB)
Y50 F51 R53 H69 L73 L77 F97 N100 H101 R104 I106 F111
Binding residue
(residue number reindexed from 1)
Y50 F51 R53 H69 L73 L77 F97 N100 H101 R104 I106 F111
Annotation score
4
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:4hrt
,
PDBe:4hrt
,
PDBj:4hrt
PDBsum
4hrt
PubMed
23458680
UniProt
P14821
|GLB2A_ANAIN Globin-2 A chain
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