Structure of PDB 8p9b Chain A Binding Site BS02

Receptor Information

>8p9b Chain A (length=263) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

STDSFSGRFEDVYQLQEDVLGEGAHARVQTCINLITSQEYAVKIIEKQPG
HIRSRVFREVEMLYQCQGHRNVLELIEFFEEEDRFYLVFEKMRGGSILSH
IHKRRHFNELEASVVVQDVASALDFLHNKGIAHRDLKPENILCEHPNQVS
PVKICDFSAEYMAPEVVEAFSEEASIYDKRCDLWSLGVILYILLSGYPPF
VGRCCPACQNMLFESIQEGKYEFPDKDWAHISCAAKDLISKLLVRDAKQR
LSAAQVLQHPWVQ

Ligand information

Ligand ID

X8K

InChI

InChI=1S/C25H20N4O2/c26-15-18-1-3-20(4-2-18)23-16-27-24-10-9-22(17-29(23)24)19-5-7-21(8-6-19)25(30)28-11-13-31-14-12-28/h1-10,16-17H,11-14H2

InChIKey

FWRFPHJSGLYXTD-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1C#N)c2cnc3n2cc(cc3)c4ccc(cc4)C(=O)N5CCOCC5
CACTVS 3.385	O=C(N1CCOCC1)c2ccc(cc2)c3ccc4ncc(n4c3)c5ccc(cc5)C#N

Formula

C25 H20 N4 O2

Name

4-[6-(4-morpholin-4-ylcarbonylphenyl)imidazo[1,2-a]pyridin-3-yl]benzenecarbonitrile

ChEMBL

DrugBank

ZINC

PDB chain

8p9b Chain A Residue 402 [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	8p9b Crystal Structure of Mnk2-D228G in complex with Tinodasertib
Resolution	2.59 Å
Binding residue (original residue number in PDB)	L90 V98 A111 L143 F159 M162 G165 E209 L212 C225
Binding residue (residue number reindexed from 1)	L20 V28 A41 L73 F89 M92 G95 E139 L142 C155
Annotation score	1

Enzymatic activity

Enzyme Commision number

2.7.11.1: non-specific serine/threonine protein kinase.

External links

PDB	RCSB:8p9b, PDBe:8p9b, PDBj:8p9b
PDBsum	8p9b
PubMed
UniProt	Q9HBH9\|MKNK2_HUMAN MAP kinase-interacting serine/threonine-protein kinase 2 (Gene Name=MKNK2)

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