Structure of PDB 6hd4 Chain A Binding Site BS01

Receptor Information
>6hd4 Chain A (length=287) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAMDPSSPNYDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKT
LKEDMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNL
LDYLRECNRQEVSAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGE
NHLVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVW
AFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMR
ACWQWNPSDRPSFAEIHQAFETMFQESSISDEVEKEL
Ligand information
Ligand IDFYW
InChIInChI=1S/C21H18F3N5O3/c22-21(23,24)32-17-3-1-15(2-4-17)28-20(31)13-7-18(14-8-25-12-26-9-14)19(27-10-13)29-6-5-16(30)11-29/h1-4,7-10,12,16,30H,5-6,11H2,(H,28,31)/t16-/m1/s1
InChIKeyLARFZNXVNANWFD-MRXNPFEDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1NC(=O)c2cc(c(nc2)N3CCC(C3)O)c4cncnc4)OC(F)(F)F
CACTVS 3.385O[CH]1CCN(C1)c2ncc(cc2c3cncnc3)C(=O)Nc4ccc(OC(F)(F)F)cc4
OpenEye OEToolkits 2.0.6c1cc(ccc1NC(=O)c2cc(c(nc2)N3CC[C@H](C3)O)c4cncnc4)OC(F)(F)F
CACTVS 3.385O[C@@H]1CCN(C1)c2ncc(cc2c3cncnc3)C(=O)Nc4ccc(OC(F)(F)F)cc4
FormulaC21 H18 F3 N5 O3
Name6-[(3~{R})-3-oxidanylpyrrolidin-1-yl]-5-pyrimidin-5-yl-~{N}-[4-(trifluoromethyloxy)phenyl]pyridine-3-carboxamide
ChEMBLCHEMBL4115154
DrugBank
ZINC
PDB chain6hd4 Chain A Residue 603 [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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PDB6hd4 Discovery of Asciminib (ABL001), an Allosteric Inhibitor of the Tyrosine Kinase Activity of BCR-ABL1.
Resolution2.03 Å
Binding residue
(original residue number in PDB)		A356 L359 L360 A452 T453 Y454 E481 P484 V487 I521 V525
Binding residue
(residue number reindexed from 1)		A114 L117 L118 A210 T211 Y212 E239 P242 V245 I279 V283
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.64,IC50=0.0023uM
Enzymatic activity
Catalytic site (original residue number in PDB) D382 A384 R386 N387 D400 P421
Catalytic site (residue number reindexed from 1) D140 A142 R144 N145 D158 P179
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:6hd4, PDBe:6hd4, PDBj:6hd4
PDBsum6hd4
PubMed30137981
UniProtP00520|ABL1_MOUSE Tyrosine-protein kinase ABL1 (Gene Name=Abl1)

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