Structure of PDB 8p5j Chain A Binding Site BS01

Receptor Information

>8p5j 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
RTLSEDTIRLFLQQIAGAMRLLHSKGIIHRDLKPQNILLSNPRANPNSIR
VKIADFGFARYLQSNMMAATLCGSPMYMAPEVIMSQHYDGKADLWSIGTI
VYQCLTGKAPFQASSPQDLRLFYEKNKTLVPTIPAATSAPLRQLLLALLQ
RNHKDRMDFDEFFHHPFLD

Ligand information

Ligand ID

WYT

InChI

InChI=1S/C25H29ClN6O3/c1-4-23(33)28-17-6-5-7-19(14-17)35-24-20(26)16-27-25(30-24)29-21-9-8-18(15-22(21)34-3)32-12-10-31(2)11-13-32/h5-9,14-16H,4,10-13H2,1-3H3,(H,28,33)(H,27,29,30)

InChIKey

SDGJBAUIGHSMRI-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(cc3OC)N4CCN(C)CC4)ncc2Cl)c1
OpenEye OEToolkits 2.0.7	CCC(=O)Nc1cccc(c1)Oc2c(cnc(n2)Nc3ccc(cc3OC)N4CCN(CC4)C)Cl

Formula

C25 H29 Cl N6 O3

Name

~{N}-[3-[5-chloranyl-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]oxyphenyl]propanamide

ChEMBL

DrugBank

ZINC

PDB chain

8p5j 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	8p5j Crystal structures of ULK1 in complex with KCGS compounds
Resolution	2.164 Å
Binding residue (original residue number in PDB)	I22 G23 A44 M92 C95 G98 D99 D102 L145 D165
Binding residue (residue number reindexed from 1)	I15 G16 A37 M85 C88 G91 D92 D95 L138 D155
Annotation score	1

Enzymatic activity

Enzyme Commision number

2.7.11.1: non-specific serine/threonine protein kinase.

External links

PDB	RCSB:8p5j, PDBe:8p5j, PDBj:8p5j
PDBsum	8p5j
PubMed
UniProt	O75385\|ULK1_HUMAN Serine/threonine-protein kinase ULK1 (Gene Name=ULK1)

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