Structure of PDB 1j40 Chain C Binding Site BS02
Receptor Information
>1j40 Chain C (length=141) Species:
9606
(Homo sapiens) [
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VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSH
GSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKL
LSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR
Ligand information
Ligand ID
HNI
InChI
InChI=1S/C34H34N4O4.Ni/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
IJROJBFZULUEEG-RGGAHWMASA-L
SMILES
Software
SMILES
OpenEye OEToolkits 2.0.7
Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Ni]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[Ni][N]5C(=CC1=N2)C(=C(C=C)C5=CC6=NC(=Cc4c(C)c3CCC(O)=O)C(=C6C)C=C)C
CACTVS 3.385
CC1=C(CCC(O)=O)C2=Cc3n4[Ni][N@]5C(=CC1=N2)C(=C(C=C)C5=CC6=NC(=Cc4c(C)c3CCC(O)=O)C(=C6C)C=C)C
Formula
C34 H32 N4 Ni O4
Name
PROTOPORPHYRIN IX CONTAINING NI(II)
ChEMBL
DrugBank
ZINC
PDB chain
1j40 Chain E Residue 142 [
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Receptor-Ligand Complex Structure
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PDB
1j40
Direct observation of photolysis-induced tertiary structural changes in hemoglobin
Resolution
1.45 Å
Binding residue
(original residue number in PDB)
G18 A19
Binding residue
(residue number reindexed from 1)
G18 A19
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:0005515
protein 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:0015670
carbon dioxide transport
GO:0015671
oxygen transport
GO:0030185
nitric oxide transport
GO:0042542
response to hydrogen peroxide
GO:0042744
hydrogen peroxide catabolic process
GO:0098869
cellular oxidant detoxification
Cellular Component
GO:0005576
extracellular region
GO:0005615
extracellular space
GO:0005829
cytosol
GO:0005833
hemoglobin complex
GO:0016020
membrane
GO:0031838
haptoglobin-hemoglobin complex
GO:0070062
extracellular exosome
GO:0071682
endocytic vesicle lumen
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:1j40
,
PDBe:1j40
,
PDBj:1j40
PDBsum
1j40
PubMed
12773618
UniProt
P69905
|HBA_HUMAN Hemoglobin subunit alpha (Gene Name=HBA1)
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