Structure of PDB 2aa1 Chain C Binding Site BS01
Receptor Information
>2aa1 Chain C (length=142) Species:
35730
(Trematomus newnesi) [
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SLSDKDKAAVRALWSKIGKSSDAIGNDALSRMIVVYPQTKIYFSHWPDVT
PGSPNIKAHGKKVMGGIALAVSKIDDLKTGLMELSEQHAYKLRVDPSNFK
ILNHCILVVISTMFPKEFTPEAHVSLDKFLSGVALALAERYR
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
2aa1 Chain C Residue 600 [
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Receptor-Ligand Complex Structure
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PDB
2aa1
Minimal structural requirements for root effect: crystal structure of the cathodic hemoglobin isolated from the antarctic fish Trematomus newnesi
Resolution
1.8 Å
Binding residue
(original residue number in PDB)
M32 Y42 H45 H59 V63 Q87 H88 L92 V94 N98 F99 L102 L137
Binding residue
(residue number reindexed from 1)
M32 Y42 H45 H59 V63 Q87 H88 L92 V94 N98 F99 L102 L137
Annotation score
4
Enzymatic activity
Enzyme Commision number
?
Gene Ontology
Molecular Function
GO:0004601
peroxidase activity
GO:0005344
oxygen carrier activity
GO:0005506
iron ion binding
GO:0019825
oxygen binding
GO:0020037
heme binding
GO:0031720
haptoglobin binding
GO:0043177
organic acid binding
GO:0046872
metal ion binding
Biological Process
GO:0015671
oxygen transport
GO:0042744
hydrogen peroxide catabolic process
GO:0098869
cellular oxidant detoxification
Cellular Component
GO:0005833
hemoglobin complex
GO:0031838
haptoglobin-hemoglobin complex
GO:0072562
blood microparticle
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Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:2aa1
,
PDBe:2aa1
,
PDBj:2aa1
PDBsum
2aa1
PubMed
16299734
UniProt
P45718
|HBA1_TRENE Hemoglobin subunit alpha-1 (Gene Name=hba1)
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