Structure of PDB 1iwh Chain A Binding Site BS02

Receptor Information
>1iwh Chain A (length=141) Species: 9796 (Equus caballus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VLSAADKTNVKAAWSKVGGHAGEYGAEALERMFLGFPTTKTYFPHFDLSH
GSAQVKAHGKKVGDALTLAVGHLDDLPGALSNLSDLHAHKLRVDPVNFKL
LSHCLLSTLAVHLPNDFTPAVHASLDKFLSSVSTVLTSKYR
Ligand information
Ligand IDPEM
InChIInChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyIIBYAHWJQTYFKB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)(C(=O)O)Oc1ccc(cc1)CCNC(=O)c2ccc(cc2)Cl
ACDLabs 10.04O=C(c1ccc(Cl)cc1)NCCc2ccc(OC(C(=O)O)(C)C)cc2
FormulaC19 H20 Cl N O4
Name2-[P-[2-P-CHLOROBENZAMIDO)ETHYL]PHENOXY]-2-METHYLPROPIONIC ACID
ChEMBLCHEMBL264374
DrugBankDB01393
ZINCZINC000003956919
PDB chain1iwh Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1iwh Crystal Structure of Horse Carbonmonoxyhemoglobin-Bezafibrate Complex at 1.55A Resolution. A Novel Allosteric Binding Site in R-State Hemoglobin
Resolution1.55 Å
Binding residue
(original residue number in PDB)		K60 K61 D64 A65
Binding residue
(residue number reindexed from 1)		K60 K61 D64 A65
Annotation score1
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1iwh, PDBe:1iwh, PDBj:1iwh
PDBsum1iwh
PubMed12122004
UniProtP01958|HBA_HORSE Hemoglobin subunit alpha (Gene Name=HBA)

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