Structure of PDB 2pip Chain L Binding Site BS03

Receptor Information

>2pip Chain L (length=249) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

QPIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWA
KALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLV
FNEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVD
GLKNQKFFDELRMNYIKELDRIIACKRKNPTSCSRRFYQLTKLLDSVQPI
ARELHQFTFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFHT

Ligand information

Ligand ID

K10

InChI

InChI=1S/C18H23N5/c1-11-6-7-12(2)13(8-11)9-14-15-16(19)20-10-21-17(15)23(22-14)18(3,4)5/h6-8,10H,9H2,1-5H3,(H2,19,20,21)

InChIKey

QUPXEJURIFFVSX-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.341	Cc1ccc(C)c(Cc2nn(c3ncnc(N)c23)C(C)(C)C)c1
OpenEye OEToolkits 1.5.0	Cc1ccc(c(c1)Cc2c3c(ncnc3n(n2)C(C)(C)C)N)C
ACDLabs 10.04	n1c(c2c(nc1)n(nc2Cc3cc(ccc3C)C)C(C)(C)C)N

Formula

C18 H23 N5

Name

1-TERT-BUTYL-3-(2,5-DIMETHYLBENZYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE

PDB chain

2pip Chain L Residue 936 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	2pip A surface on the androgen receptor that allosterically regulates coactivator binding.
Resolution	1.8 Å
Binding residue (original residue number in PDB)	K720 M734 I737 Q738 I898
Binding residue (residue number reindexed from 1)	K51 M65 I68 Q69 I229
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:2pip, PDBe:2pip, PDBj:2pip
PDBsum	2pip
PubMed	17911242
UniProt	P10275\|ANDR_HUMAN Androgen receptor (Gene Name=AR)

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