Structure of PDB 3apv Chain A Binding Site BS01

Receptor Information
>3apv Chain A (length=170) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLCANLVPVPITNATLDRITGKWFYIASAFRNEEYNKSVQEIQATFFYFT
PNKTEDTIFLREYQTRQNQCFYNSSYLNVQRENGTVSRYEGGREHVAHLL
FLRDTKTLMFGSYLDDEKNWGLSFYADKPETTKEQLGEFYEALDCLRIPR
SDVMYTDWKKDKCEPLEKQH
Ligand information
Ligand IDTP0
InChIInChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
InChIKeyKRMDCWKBEZIMAB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CN(C)CCC=C1c2ccccc2CCc3ccccc13
ACDLabs 12.01c3cc2c(/C(c1c(cccc1)CC2)=C/CCN(C)C)cc3
OpenEye OEToolkits 1.7.0CN(C)CCC=C1c2ccccc2CCc3c1cccc3
FormulaC20 H23 N
NameAmitriptyline;
3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethylpropan-1-amine
ChEMBLCHEMBL629
DrugBankDB00321
ZINCZINC000000968257
PDB chain3apv Chain A Residue 190 [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]
PDB3apv Structural insights into differences in drug-binding selectivity between two forms of human alpha1-acid glycoprotein genetic variants, the A and F1*S forms.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		F49 F51 R90 A99 F112 Y127
Binding residue
(residue number reindexed from 1)		F47 F49 R88 A97 F110 Y125
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
Biological Process
GO:0002682 regulation of immune system process
GO:0006953 acute-phase response
GO:0032731 positive regulation of interleukin-1 beta production
GO:0032732 positive regulation of interleukin-1 production
GO:0032760 positive regulation of tumor necrosis factor production
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0031093 platelet alpha granule lumen
GO:0035578 azurophil granule lumen
GO:0035580 specific granule lumen
GO:0062023 collagen-containing extracellular matrix
GO:0070062 extracellular exosome
GO:0072562 blood microparticle

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3apv, PDBe:3apv, PDBj:3apv
PDBsum3apv
PubMed21349832
UniProtP19652|A1AG2_HUMAN Alpha-1-acid glycoprotein 2 (Gene Name=ORM2)

[Back to BioLiP]