Structure of PDB 3apw Chain B Binding Site BS01

Receptor Information
>3apw Chain B (length=176) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IPLCANLVPVPITNATLDRITGKWFYIASAFRNEEYNKSVQEIQATFFYF
TPNKTEDTIFLREYQTRQNQCFYNSSYLNVQRENGTVSRYEGGREHVAHL
LFLRDTKTLMFGSYLDDEKNWGLSFYADKPETTKEQLGEFYEALDCLRIP
RSDVMYTDWKKDKCEPLEKQHEKERK
Ligand information
Ligand IDDP0
InChIInChI=1S/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25)/t21-/m0/s1
InChIKeyUVTNFZQICZKOEM-NRFANRHFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C)N(CCC(c1ccccc1)(c2ccccn2)C(=O)N)C(C)C
CACTVS 3.370CC(C)N(CC[C@](C(N)=O)(c1ccccc1)c2ccccn2)C(C)C
OpenEye OEToolkits 1.7.0CC(C)N(CC[C@](c1ccccc1)(c2ccccn2)C(=O)N)C(C)C
ACDLabs 12.01O=C(N)C(c1ncccc1)(c2ccccc2)CCN(C(C)C)C(C)C
CACTVS 3.370CC(C)N(CC[C](C(N)=O)(c1ccccc1)c2ccccn2)C(C)C
FormulaC21 H29 N3 O
NameDisopyramide;
(2S)-4-(dipropan-2-ylamino)-2-phenyl-2-(pyridin-2-yl)butanamide
ChEMBLCHEMBL8821
DrugBank
ZINCZINC000001530618
PDB chain3apw Chain B Residue 190 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3apw 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)		V41 F49 F51 E64 F112 S125 Y127
Binding residue
(residue number reindexed from 1)		V40 F48 F50 E63 F111 S124 Y126
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
View graph for
Cellular Component
External links
PDB RCSB:3apw, PDBe:3apw, PDBj:3apw
PDBsum3apw
PubMed21349832
UniProtP19652|A1AG2_HUMAN Alpha-1-acid glycoprotein 2 (Gene Name=ORM2)

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