Structure of PDB 1a0u Chain D Binding Site BS01
Receptor Information
>1a0u Chain D (length=146) Species:
9606
(Homo sapiens) [
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MHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLST
PDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDP
ENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH
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
1a0u Chain D Residue 147 [
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Receptor-Ligand Complex Structure
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PDB
1a0u
High-resolution crystal structures of human hemoglobin with mutations at tryptophan 37beta: structural basis for a high-affinity T-state,.
Resolution
2.14 Å
Binding residue
(original residue number in PDB)
F41 F42 H63 K66 V67 A70 H92 L96 N102 F103 L106 L141
Binding residue
(residue number reindexed from 1)
F41 F42 H63 K66 V67 A70 H92 L96 N102 F103 L106 L141
Annotation score
4
Enzymatic activity
Enzyme Commision number
?
Gene Ontology
Molecular Function
GO:0004601
peroxidase activity
GO:0005344
oxygen carrier activity
GO:0005515
protein binding
GO:0019825
oxygen binding
GO:0020037
heme binding
GO:0030492
hemoglobin binding
GO:0031720
haptoglobin binding
GO:0031721
hemoglobin alpha binding
GO:0043177
organic acid binding
GO:0046872
metal ion binding
Biological Process
GO:0008217
regulation of blood pressure
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:0045429
positive regulation of nitric oxide biosynthetic process
GO:0070293
renal absorption
GO:0070527
platelet aggregation
GO:0097746
blood vessel diameter maintenance
GO:0098869
cellular oxidant detoxification
Cellular Component
GO:0005576
extracellular region
GO:0005615
extracellular space
GO:0005829
cytosol
GO:0005833
hemoglobin complex
GO:0031838
haptoglobin-hemoglobin complex
GO:0070062
extracellular exosome
GO:0071682
endocytic vesicle lumen
GO:0072562
blood microparticle
GO:1904724
tertiary granule lumen
GO:1904813
ficolin-1-rich granule lumen
View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB
RCSB:1a0u
,
PDBe:1a0u
,
PDBj:1a0u
PDBsum
1a0u
PubMed
9521756
UniProt
P68871
|HBB_HUMAN Hemoglobin subunit beta (Gene Name=HBB)
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