Structure of PDB 3ms9 Chain B Binding Site BS01

Receptor Information
>3ms9 Chain B (length=272) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMDPSSPNYDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTL
TMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDY
LRECNRQEVSAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHL
VKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFG
VLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACW
QWNPSDRPSFAEIHQAFETMFQ
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 chain3ms9 Chain B Residue 1 [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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PDB3ms9 Binding or bending: distinction of allosteric Abl kinase agonists from antagonists by an NMR-based conformational assay.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		L248 Y253 V256 A269 K271 E286 M290 I313 T315 F317 M318 I360 H361 L370 A380 D381 F382
Binding residue
(residue number reindexed from 1)		L25 Y30 V33 A46 K48 E60 M64 I87 T89 F91 M92 I134 H135 L144 A154 D155 F156
Annotation score1
Binding affinityBindingDB: IC50=10.8nM
Enzymatic activity
Catalytic site (original residue number in PDB) D363 A365 R367 N368 D381 P402
Catalytic site (residue number reindexed from 1) D137 A139 R141 N142 D155 P176
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:3ms9, PDBe:3ms9, PDBj:3ms9
PDBsum3ms9
PubMed20450175
UniProtP00520|ABL1_MOUSE Tyrosine-protein kinase ABL1 (Gene Name=Abl1)

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