Structure of PDB 1a00 Chain A Binding Site BS01
Receptor Information
>1a00 Chain A (length=141) Species:
9606
(Homo sapiens) [
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VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSH
GSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKL
LSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR
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
1a00 Chain A Residue 142 [
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Receptor-Ligand Complex Structure
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PDB
1a00
High-resolution crystal structures of human hemoglobin with mutations at tryptophan 37beta: structural basis for a high-affinity T-state,.
Resolution
2.0 Å
Binding residue
(original residue number in PDB)
Y42 F43 H45 H58 K61 L83 H87 L91 V93 N97 F98 L136
Binding residue
(residue number reindexed from 1)
Y42 F43 H45 H58 K61 L83 H87 L91 V93 N97 F98 L136
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:1a00
,
PDBe:1a00
,
PDBj:1a00
PDBsum
1a00
PubMed
9521756
UniProt
P69905
|HBA_HUMAN Hemoglobin subunit alpha (Gene Name=HBA1)
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