Structure of PDB 8p5k Chain A Binding Site BS01

Receptor Information

>8p5k Chain A (length=269) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

TETVGKFEFSRKDLIGHGAFAVVFKGRHREKHDLEVAVKCINKKNLAKSQ
TLLGKEIKILKELKHENIVALYDFQEMANSVYLVMEYCNGGDLADYLHAM
RTLSEDTIRLFLQQIAGAMRLLHSKGIIHRDLKPQNILLSNPANPNSIRV
KIADFGFARYLQSNMMAATLCGSPMYMAPEVIMSQHYDGKADLWSIGTIV
YQCLTGKAPFQASSPQDLRLFYEKNKTLVPTIPAATSAPLRQLLLALLQR
NHKDRMDFDEFFHHPFLDA

Ligand information

Ligand ID

HVH

InChI

InChI=1S/C25H34N6O/c1-31-13-10-19-14-21(9-8-20(19)16-31)29-25-28-15-22(17-6-7-17)23(30-25)26-11-3-12-27-24(32)18-4-2-5-18/h8-9,14-15,17-18H,2-7,10-13,16H2,1H3,(H,27,32)(H2,26,28,29,30)

InChIKey

KKISLZKMBSCLSS-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	CN1CCc2cc(ccc2C1)Nc3ncc(c(n3)NCCCNC(=O)C4CCC4)C5CC5
CACTVS 3.385	CN1CCc2cc(Nc3ncc(C4CC4)c(NCCCNC(=O)C5CCC5)n3)ccc2C1

Formula

C25 H34 N6 O

Name

~{N}-[3-[[5-cyclopropyl-2-[(2-methyl-3,4-dihydro-1~{H}-isoquinolin-6-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide

PDB chain

8p5k Chain A Residue 301 [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	8p5k Crystal structures of ULK1 in complex with KCGS compounds
Resolution	2.209 Å
Binding residue (original residue number in PDB)	I22 H24 V30 A44 M92 Y94 C95 G98 D102 L145
Binding residue (residue number reindexed from 1)	I15 H17 V23 A37 M85 Y87 C88 G91 D95 L138
Annotation score	1

Enzymatic activity

Enzyme Commision number

2.7.11.1: non-specific serine/threonine protein kinase.

External links

PDB	RCSB:8p5k, PDBe:8p5k, PDBj:8p5k
PDBsum	8p5k
PubMed
UniProt	O75385\|ULK1_HUMAN Serine/threonine-protein kinase ULK1 (Gene Name=ULK1)

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