Structure of PDB 5sxk Chain B Binding Site BS01

Receptor Information

>5sxk Chain B (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LQDAEWYWGSREEVNEKLRDTADGTFLVRDTKMHGDYTLTLRKGGNNKLI
KIDGKYGFSDPLTFSSVVELINHYRNESLAQYNPKLDVKYPVSQVVKEDN
IEAVGKKLHEYNTQFQEKSREYDRLYEEYTRTSQEIQMKRTAIEAFNETI
KIFEEQCQTQERYSKEYIEKFKREGNEKEIQRIMHNYDKLKSRISEIIDS
RRRLEEDLKKQAAEYREIDKRMNSIKPDLIQLRKTRDQYLMWLTQKGVRQ
KKLNEWL

Ligand information

Ligand ID

71K

InChI

InChI=1S/C7H10N2/c1-5-6(8)3-2-4-7(5)9/h2-4H,8-9H2,1H3

InChIKey

RLYCRLGLCUXUPO-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	Cc1c(N)cccc1N
OpenEye OEToolkits 2.0.5	Cc1c(cccc1N)N
ACDLabs 12.01	c1ccc(c(c1N)C)N

Formula

C7 H10 N2

Name

2-methylbenzene-1,3-diamine

PDB chain

5sxk Chain B Residue 701 [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	5sxk Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design.
Resolution	3.55 Å
Binding residue (original residue number in PDB)	N377 N378
Binding residue (residue number reindexed from 1)	N46 N47
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=4.70,IC50=20uM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5sxk, PDBe:5sxk, PDBj:5sxk
PDBsum	5sxk
PubMed	28129991
UniProt	P27986\|P85A_HUMAN Phosphatidylinositol 3-kinase regulatory subunit alpha (Gene Name=PIK3R1)

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