Ligand · A1ICK

A1ICK · (2~{S})-3-[3-[[4-[bis(fluoranyl)methyl]-3-cyano-6-[(3~{S})-3-(dimethylamino)pyrrolidin-1-yl]pyridin-2-yl]amino]-4-methylsulfanyl-phenyl]-2-methyl-propanoic acid

A1ICK, (2~{S})-3-[3-[[4-[bis(fluoranyl)methyl]-3-cyano-6-[(3~{S})-3-(dimethylamino)pyrrolidin-1-yl]pyridin-2-yl]amino]-4-methylsulfanyl-phenyl]-2-methyl-propanoic acid (C24 H29 F2 N5 O2 S, 489.6 g/mol), in the MolNFT structures on…

Component: A1ICK
Formula: C24 H29 F2 N5 O2 S
Class: ligand
Structures: 2
PDB entries: 2

Binding sites

A1ICK in 2 structures; the first of them:

9FHD · hKHK-C in fomplex with BI-9787 · A1ICK A302 · binds ASN107, ARG108, LYS193, ALA224, TRP225, ALA226, GLU227, GLY229 and 14 more
9FHE · hKHK-C in complex with BI-9787 (pH 5.5) · A1ICK A301 · binds ASN107, ARG108, ALA224, ALA226, GLU227, GLY229, ALA244, PHE245 and 12 more

Residues it binds most

ALA 4, GLY 4, CYS 4, PHE 4, PRO 4, GLU 4, THR 4, VAL 4, LYS 3, TRP 3 (residue and the binding sites it lines).

Found with

SO4 · Sulfate ion

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