Structure of PDB 5dqf Chain A Binding Site BS01

Receptor Information
>5dqf Chain A (length=580) Species: 9796 (Equus caballus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KSEIAHRFNDLGEKHFKGLVLVAFSQYLQQCPFEDHVKLVNEVTEFAKKC
AADESAENCDKSLHTLFGDKLCTVATLRATYGELADCCEKQEPERNECFL
THKDDHPNLPKLKPEPDAQCAAFQEDPDKFLGKYLYEVARRHPYFYGPEL
LFHAEEYKADFTECCPADDKLACLIPKLDALKERILLSSAKERLKCSSFQ
NFGERAVKAWSVARLSQKFPKADFAEVSKIVTDLTKVHKECCHGDLLECA
DDRADLAKYICEHQDSISGKLKACCDKPLLQKSHCIAEVKEDDLPSDLPA
LAADFAEDKEICKHYKDAKDVFLGTFLYEYSRRHPDYSVSLLLRIAKTYE
ATLEKCCAEADPPACYRTVFDQFTPLVEEPKSLVKKNCDLFEEVGEYDFQ
NALIVRYTKKAPQVSTPTLVEIGRTLGKVGSRCCKLPESERLPCSENHLA
LALNRLCVLHEKTPVSEKITKCCTDSLAERRPCFSALELDEGYVPKEFKA
ETFTFHADICTLPEDEKQIKKQSALAELVKHKPKATKEQLKTVLGNFSAF
VAKCCGAEDKEACFAEEGPKLVASSQLALA
Ligand information
Ligand IDLCR
InChIInChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/t21-/m1/s1
InChIKeyZKLPARSLTMPFCP-OAQYLSRUSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)COCCN1CCN(CC1)[CH](c2ccccc2)c3ccc(Cl)cc3
OpenEye OEToolkits 1.9.2c1ccc(cc1)C(c2ccc(cc2)Cl)N3CCN(CC3)CCOCC(=O)O
ACDLabs 12.01O=C(O)COCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3
CACTVS 3.385OC(=O)COCCN1CCN(CC1)[C@H](c2ccccc2)c3ccc(Cl)cc3
OpenEye OEToolkits 1.9.2c1ccc(cc1)[C@H](c2ccc(cc2)Cl)N3CCN(CC3)CCOCC(=O)O
FormulaC21 H25 Cl N2 O3
Name(2-{4-[(R)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid;
R-levocetirizine
ChEMBLCHEMBL1201191
DrugBankDB06282
ZINCZINC000019364230
PDB chain5dqf Chain A Residue 612 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5dqf Crystal structure of equine serum albumin in complex with cetirizine reveals a novel drug binding site.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		K17 K20 D131 L154
Binding residue
(residue number reindexed from 1)		K14 K17 D128 L151
Annotation score1
Binding affinityMOAD: Kd=253uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0005504 fatty acid binding
GO:0008289 lipid binding
GO:0015643 toxic substance binding
GO:0019825 oxygen binding
GO:0030170 pyridoxal phosphate binding
GO:0046872 metal ion binding
GO:1903981 enterobactin binding
Biological Process
GO:0009267 cellular response to starvation
GO:0051902 negative regulation of mitochondrial depolarization
GO:0072732 cellular response to calcium ion starvation
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005737 cytoplasm
GO:0032991 protein-containing complex

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5dqf, PDBe:5dqf, PDBj:5dqf
PDBsum5dqf
PubMed26896718
UniProtP35747|ALBU_HORSE Albumin (Gene Name=ALB)

[Back to BioLiP]