Structure of PDB 3oy3 Chain A Binding Site BS01

Receptor Information
>3oy3 Chain A (length=284) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSPNYDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDT
MEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIIIEFMTYGNLLDYL
RECNRQEVSAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLV
KVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGV
LLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQ
WNPSDRPSFAEIHQAFETMFQESSISDEVEKELG
Ligand information
Ligand IDXY3
InChIInChI=1S/C29H31F3N6O3/c1-19-3-4-21(15-20(19)6-8-24-17-34-27(26(33)40)36(24)2)28(41)35-23-7-5-22(25(16-23)29(30,31)32)18-38-11-9-37(10-12-38)13-14-39/h3-5,7,15-17,39H,9-14,18H2,1-2H3,(H2,33,40)(H,35,41)
InChIKeyGOLRXYBFRBKBAG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(N)c4ncc(C#Cc1c(ccc(c1)C(=O)Nc2ccc(c(c2)C(F)(F)F)CN3CCN(CCO)CC3)C)n4C
CACTVS 3.370Cn1c(cnc1C(N)=O)C#Cc2cc(ccc2C)C(=O)Nc3ccc(CN4CCN(CCO)CC4)c(c3)C(F)(F)F
OpenEye OEToolkits 1.7.0Cc1ccc(cc1C#Cc2cnc(n2C)C(=O)N)C(=O)Nc3ccc(c(c3)C(F)(F)F)CN4CCN(CC4)CCO
FormulaC29 H31 F3 N6 O3
Name5-[(5-{[4-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-3-(trifluoromethyl)phenyl]carbamoyl}-2-methylphenyl)ethynyl]-1-methyl-1H-imidazole-2-carboxamide
ChEMBLCHEMBL1236871
DrugBank
ZINCZINC000058649382
PDB chain3oy3 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3oy3 Structural Mechanism of the Pan-BCR-ABL Inhibitor Ponatinib (AP24534): Lessons for Overcoming Kinase Inhibitor Resistance.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		L248 A269 V270 E286 M290 V299 I315 F317 M318 I360 H361 V379 A380 D381 F382
Binding residue
(residue number reindexed from 1)		L21 A42 V43 E59 M63 V72 I88 F90 M91 I133 H134 V152 A153 D154 F155
Annotation score1
Binding affinityMOAD: ic50=35.8nM
PDBbind-CN: -logKd/Ki=7.45,IC50=35.8nM
Enzymatic activity
Catalytic site (original residue number in PDB) D363 A365 R367 N368 D381 P402
Catalytic site (residue number reindexed from 1) D136 A138 R140 N141 D154 P175
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:3oy3, PDBe:3oy3, PDBj:3oy3
PDBsum3oy3
PubMed21118377
UniProtP00520|ABL1_MOUSE Tyrosine-protein kinase ABL1 (Gene Name=Abl1)

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