Structure of PDB 8ahi Chain A Binding Site BS01

Receptor Information

>8ahi Chain A (length=292) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SHEQFRAALQAVVDPGDPRSYLDNFIKIGEGSTGIVCIATVRSSGKLVAV
KKMDLRKQQRRELLFNEVVIMRDYQHENVVEMYNSYLVGDELWVVMEFLE
GGALTDIVTHTRMNEEQIAAVCLAVLQALSVLHAQGVIHRDIKSDSILLT
HDGRVKLSDFGFCAQVSKEVPRRKSLVGTPYWMAPELISRLPYGPEVDIW
SLGIMVIEMVDGEPPYFNEPPLKAMKMIRDNLPPRLKNLHKVSPSLKGFL
DRLLVRDPAQRATAAELLKHPFLAKAGPPASIVPLMRQNRTR

Ligand information

Ligand ID

M56

InChI

InChI=1S/C9H8N2OS/c1-10-9(12)6-2-3-7-8(4-6)13-5-11-7/h2-5H,1H3,(H,10,12)

InChIKey

KSBMLBBPMOTYRO-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	CNC(=O)c1ccc2c(c1)scn2
CACTVS 3.385	CNC(=O)c1ccc2ncsc2c1

Formula

C9 H8 N2 O S

Name

~{N}-methyl-1,3-benzothiazole-6-carboxamide

PDB chain

8ahi Chain A Residue 601 [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	8ahi PAC-FragmentDEL - photoactivated covalent capture of DNA-encoded fragments for hit discovery.
Resolution	2.69 Å
Binding residue (original residue number in PDB)	M395 E396 F397 L398 L447
Binding residue (residue number reindexed from 1)	M96 E97 F98 L99 L148
Annotation score	1

Enzymatic activity

Enzyme Commision number

2.7.11.1: non-specific serine/threonine protein kinase.

Gene Ontology

	Molecular Function
GO:0004672	protein kinase activity
GO:0005524	ATP binding

	Biological Process
GO:0006468	protein phosphorylation

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Molecular Function

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Biological Process

External links

PDB	RCSB:8ahi, PDBe:8ahi, PDBj:8ahi
PDBsum	8ahi
PubMed	36426238
UniProt	O96013\|PAK4_HUMAN Serine/threonine-protein kinase PAK 4 (Gene Name=PAK4)

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