Structure of PDB 8ssn Chain B Binding Site BS01

Receptor Information
>8ssn Chain B (length=386) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GNLFVALYDFVASGDNTLSITKGEKLRVLGYNHNGEWCEAQTKNGQGWVP
SNYITPVNSLEKHSWYHGPVSRNAAEYLLSSGINGSFLVRESESSPGQRS
ISLRYEGRVYHYRINTASDGKLYVSSESRFNTLAELVHHHSTVADGLITT
LHYPAPKRNKPTVYGVSPNRTDIMKHEGVWKKYSLTVAVKEEFLKEAAVM
KEKHPNLVQLLGVIITEFMTYGNLLDYLRECNRQEVNAVVLLYMATQISS
AMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGPIKWTAPESLAYNKFS
IKSDVWAFGVLLWEIATYGMSPYPIDLSQVYELLEKDMERPEGCPEKVYE
LMRACWQWNPSDRPSFAEIHQAFETMFQESSISDEV
Ligand information
Ligand IDAY7
InChIInChI=1S/C20H18ClF2N5O3/c21-20(22,23)31-15-3-1-13(2-4-15)26-19(30)12-9-16(17-5-7-25-27-17)18(24-10-12)28-8-6-14(29)11-28/h1-5,7,9-10,14,29H,6,8,11H2,(H,25,27)(H,26,30)/t14-/m1/s1
InChIKeyVOVZXURTCKPRDQ-CQSZACIVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1NC(=O)c2cc(c(nc2)N3CCC(C3)O)c4ccn[nH]4)OC(F)(F)Cl
CACTVS 3.385O[C@@H]1CCN(C1)c2ncc(cc2c3[nH]ncc3)C(=O)Nc4ccc(OC(F)(F)Cl)cc4
CACTVS 3.385O[CH]1CCN(C1)c2ncc(cc2c3[nH]ncc3)C(=O)Nc4ccc(OC(F)(F)Cl)cc4
OpenEye OEToolkits 2.0.6c1cc(ccc1NC(=O)c2cc(c(nc2)N3CC[C@H](C3)O)c4ccn[nH]4)OC(F)(F)Cl
FormulaC20 H18 Cl F2 N5 O3
Nameasciminib
ChEMBLCHEMBL4208229
DrugBankDB12597
ZINCZINC000150275965
PDB chain8ssn Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8ssn A biophysical framework for double-drugging kinases.
Resolution2.86 Å
Binding residue
(original residue number in PDB)		L359 L360 A452 T453 E481 C483 P484 I521
Binding residue
(residue number reindexed from 1)		L241 L242 A316 T317 E342 C344 P345 I382
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8ssn, PDBe:8ssn, PDBj:8ssn
PDBsum8ssn
PubMed37590418
UniProtP00519|ABL1_HUMAN Tyrosine-protein kinase ABL1 (Gene Name=ABL1)

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