Structure of PDB 7n9g Chain C Binding Site BS01

Receptor Information
>7n9g Chain C (length=233) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KWEMERTDITMKHKLVYEGVWTVAVKTEVEEFLKEAAVMKEIKHPNLVQL
LIITEFMTYGNLLDYLRECNRQEVNAVVLLYMATQISSAMEYLEKKNFIH
RDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAFPIKWTAPESLAYNKF
SIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPE
KVYELMRACWQWNPSDRPSFAEIHQAFETMFQE
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 chain7n9g Chain C Residue 601 [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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PDB7n9g Imatinib can act as an Allosteric Activator of Abl Kinase.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		A356 V357 L359 L360 A452 E481 G482 P484 V487
Binding residue
(residue number reindexed from 1)		A76 V77 L79 L80 A167 E196 G197 P199 V202
Annotation score1
Enzymatic activity
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:7n9g, PDBe:7n9g, PDBj:7n9g
PDBsum7n9g
PubMed34774565
UniProtP00519|ABL1_HUMAN Tyrosine-protein kinase ABL1 (Gene Name=ABL1)

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