Structure of PDB 1fpu Chain A Binding Site BS01

Receptor Information
>1fpu Chain A (length=275) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDPSSPNYDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLK
EDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLL
DYLRECNRQEVSAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGEN
HLVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWA
FGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRA
CWQWNPSDRPSFAEIHQAFETMFQE
Ligand information
Ligand IDPRC
InChIInChI=1S/C22H18N6O/c1-15-6-7-18(26-21(29)17-5-3-10-24-14-17)12-20(15)28-22-25-11-8-19(27-22)16-4-2-9-23-13-16/h2-14H,1H3,(H,26,29)(H,25,27,28)
InChIKeyYWQVBESSYLICRX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ccc(NC(=O)c2cccnc2)cc1Nc3nccc(n3)c4cccnc4
ACDLabs 10.04O=C(c1cccnc1)Nc2cc(c(cc2)C)Nc3nc(ccn3)c4cccnc4
OpenEye OEToolkits 1.5.0Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)NC(=O)c4cccnc4
FormulaC22 H18 N6 O
NameN-[4-METHYL-3-[[4-(3-PYRIDINYL)-2-PYRIMIDINYL]AMINO]PHENYL]-3-PYRIDINECARBOXAMIDE
ChEMBL
DrugBankDB03878
ZINCZINC000008656718
PDB chain1fpu 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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PDB1fpu Structural mechanism for STI-571 inhibition of abelson tyrosine kinase.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L248 Y253 A269 K271 E286 M290 I313 T315 F317 M318 D381 F382
Binding residue
(residue number reindexed from 1)		L24 Y29 A45 K47 E62 M66 I89 T91 F93 M94 D157 F158
Annotation score1
Binding affinityMOAD: Ki=37nM
Enzymatic activity
Catalytic site (original residue number in PDB) D363 A365 R367 N368 D381 P402
Catalytic site (residue number reindexed from 1) D139 A141 R143 N144 D157 P178
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:1fpu, PDBe:1fpu, PDBj:1fpu
PDBsum1fpu
PubMed10988075
UniProtP00520|ABL1_MOUSE Tyrosine-protein kinase ABL1 (Gene Name=Abl1)

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