Structure of PDB 1opj Chain A Binding Site BS01

Receptor Information
>1opj 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]
AMDPSSPNYDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTL
KEDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNL
LDYLRECNRQEVSAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGE
NHLVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVW
AFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMR
ACWQWNPSDRPSFAEIHQAFETMFQESSISDEVEKEL
Ligand information
Ligand IDSTI
InChIInChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)
InChIKeyKTUFNOKKBVMGRW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)NC(=O)c4ccc(cc4)CN5CCN(CC5)C
CACTVS 3.341CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3
ACDLabs 10.04O=C(Nc3ccc(c(Nc2nc(c1cccnc1)ccn2)c3)C)c4ccc(cc4)CN5CCN(CC5)C
FormulaC29 H31 N7 O
Name4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE;
STI-571;
IMATINIB
ChEMBLCHEMBL941
DrugBankDB00619
ZINCZINC000019632618
PDB chain1opj Chain A Residue 3 [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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PDB1opj Structural basis for the autoinhibition of c-Abl tyrosine kinase
Resolution1.75 Å
Binding residue
(original residue number in PDB)		L267 Y272 V275 A288 K290 E305 M309 V318 I332 T334 F336 M337 I379 H380 A399 D400 F401
Binding residue
(residue number reindexed from 1)		L25 Y30 V33 A46 K48 E63 M67 V76 I90 T92 F94 M95 I137 H138 A157 D158 F159
Annotation score1
Binding affinityBindingDB: IC50=10.8nM
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:1opj, PDBe:1opj, PDBj:1opj
PDBsum1opj
PubMed12654251
UniProtP00520|ABL1_MOUSE Tyrosine-protein kinase ABL1 (Gene Name=Abl1)

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