Structure of PDB 6hd6 Chain A Binding Site BS01

Receptor Information
>6hd6 Chain A (length=285) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMDPSSPNYDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTL
KEMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLD
YLRECNRQEVSAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENH
LVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAF
GVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRAC
WQWNPSDRPSFAEIHQAFETMFQESSISDEVEKEL
Ligand information
Ligand IDFYH
InChIInChI=1S/C19H19F3N2O3/c20-19(21,22)27-17-6-4-16(5-7-17)23-18(25)15-3-1-2-14(12-15)13-24-8-10-26-11-9-24/h1-7,12H,8-11,13H2,(H,23,25)
InChIKeyMYWULUKAXYAFSH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(cc(c1)C(=O)Nc2ccc(cc2)OC(F)(F)F)CN3CCOCC3
CACTVS 3.385FC(F)(F)Oc1ccc(NC(=O)c2cccc(CN3CCOCC3)c2)cc1
FormulaC19 H19 F3 N2 O3
Name3-(morpholin-4-ylmethyl)-~{N}-[4-(trifluoromethyloxy)phenyl]benzamide
ChEMBLCHEMBL4217428
DrugBank
ZINC
PDB chain6hd6 Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6hd6 Discovery of Asciminib (ABL001), an Allosteric Inhibitor of the Tyrosine Kinase Activity of BCR-ABL1.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L359 L360 L448 A452 E481 C483 P484 I521
Binding residue
(residue number reindexed from 1)		L115 L116 L204 A208 E237 C239 P240 I277
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.70,Kd=2uM
Enzymatic activity
Catalytic site (original residue number in PDB) D382 A384 R386 N387 D400 P421
Catalytic site (residue number reindexed from 1) D138 A140 R142 N143 D156 P177
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

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Molecular Function
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Biological Process
External links
PDB RCSB:6hd6, PDBe:6hd6, PDBj:6hd6
PDBsum6hd6
PubMed30137981
UniProtP00520|ABL1_MOUSE Tyrosine-protein kinase ABL1 (Gene Name=Abl1)

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