Structure of PDB 2grh Chain A Binding Site BS01
Receptor Information
>2grh Chain A (length=145) [
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SVYDAAAQLTADVKKDLRDSWKVIGSDKKGNGVALVTTLFADNQETIGYF
KRLGDVSQGMANDKLRGHSITLMYALQNFIDQLDNPDDLVCVVEKFAVNH
ITRKISAAEFGKINGPIKKVLASKNFGDKYANAWAKLVAVVQAAL
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
2grh Chain A Residue 147 [
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Receptor-Ligand Complex Structure
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PDB
2grh
Allosteric action in real time: Time-resolved crystallographic studies of a cooperative dimeric hemoglobin.
Resolution
1.5 Å
Binding residue
(original residue number in PDB)
Y50 F51 R53 H69 L77 H101 R104 E110 F111
Binding residue
(residue number reindexed from 1)
Y49 F50 R52 H68 L76 H100 R103 E109 F110
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:0042802
identical protein binding
GO:0046872
metal ion binding
Biological Process
GO:0001666
response to hypoxia
GO:0015671
oxygen transport
Cellular Component
GO:0005737
cytoplasm
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Molecular Function
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Cellular Component
External links
PDB
RCSB:2grh
,
PDBe:2grh
,
PDBj:2grh
PDBsum
2grh
PubMed
16684887
UniProt
P02213
|GLB1_ANAIN Globin-1
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