Structure of PDB 9ce4 Chain A Binding Site BS01

Receptor Information

>9ce4 Chain A (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

PFVEDWDLVQTLGEEVQLAVNRVTEEAVAVKIVDCPENIKKEICILKMLN
HENVIKFYGHRREGNIQYLFMELASGGSLFDRIEPDIGMPEPDAQRFFHQ
LMAGVVYLHGIGITHRDIKPHNLLLDERDNLKIADYSLATVFRYNNRERL
LNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSD
SCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDR
WYNKPLKK

Ligand information

Ligand ID

A1AV4

InChI

InChI=1S/C19H22ClN5O/c1-23-10-15(9-21-23)25-19-7-17(18(20)6-14(19)8-22-25)13-2-4-24(5-3-13)16-11-26-12-16/h6-10,13,16H,2-5,11-12H2,1H3/p+1

InChIKey

QNTMOHJVKJNXDF-UHFFFAOYSA-O

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	Cn1cc(cn1)n2c3cc(c(cc3cn2)Cl)C4CC[NH+](CC4)C5COC5
ACDLabs 12.01	Cn1cc(cn1)n1ncc2cc(Cl)c(cc12)C1CC[NH+](CC1)C1COC1
CACTVS 3.385	Cn1cc(cn1)n2ncc3cc(Cl)c(cc23)C4CC[NH+](CC4)C5COC5

Formula

C19 H23 Cl N5 O

Name

(1S,4r)-4-[(1P)-5-chloro-1-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-6-yl]-1-(oxetan-3-yl)piperidin-1-ium

ChEMBL

DrugBank

ZINC

PDB chain

9ce4 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	9ce4 Discovery and Optimization of N-Heteroaryl Indazole LRRK2 Inhibitors.
Resolution	1.31 Å
Binding residue (original residue number in PDB)	V23 A36 M84 L86 A87 H134 N135 L137
Binding residue (residue number reindexed from 1)	V16 A29 M71 L73 A74 H121 N122 L124
Annotation score	1

External links

PDB	RCSB:9ce4, PDBe:9ce4, PDBj:9ce4
PDBsum	9ce4
PubMed	39231262
UniProt	O14757\|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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