Structure of PDB 3apx Chain A Binding Site BS01

Receptor Information
>3apx Chain A (length=179) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQIPLCANLVPVPITNATLDRITGKWFYIASAFRNEEYNKSVQEIQATFF
YFTPNKTEDTIFLREYQTRQNQCFYNSSYLNVQRENGTVSRYEGGREHVA
HLLFLRDTKTLMFGSYLDDEKNWGLSFYADKPETTKEQLGEFYEALDCLR
IPRSDVMYTDWKKDKCEPLEKQHEKERKQ
Ligand information
Ligand IDZ80
InChIInChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
InChIKeyZPEIMTDSQAKGNT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13
OpenEye OEToolkits 1.7.0CN(C)CCCN1c2ccccc2Sc3c1cc(cc3)Cl
FormulaC17 H19 Cl N2 S
Name3-(2-chloro-10H-phenothiazin-10-yl)-N,N-dimethylpropan-1-amine;
Chlorpromazine
ChEMBLCHEMBL71
DrugBankDB00477
ZINCZINC000000044027
PDB chain3apx Chain A Residue 190 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3apx Structural insights into differences in drug-binding selectivity between two forms of human alpha1-acid glycoprotein genetic variants, the A and F1*S forms.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		F49 V88 R90 H97 V98 A99 F112 Y127
Binding residue
(residue number reindexed from 1)		F50 V89 R91 H98 V99 A100 F113 Y128
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3apx, PDBe:3apx, PDBj:3apx
PDBsum3apx
PubMed21349832
UniProtP19652|A1AG2_HUMAN Alpha-1-acid glycoprotein 2 (Gene Name=ORM2)

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