Structure of PDB 7w7y Chain B Binding Site BS01

Receptor Information
>7w7y Chain B (length=267) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEMEVEEF
LKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECNRQ
EVNAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFG
LSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIA
TYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDR
PSFAEIHQAFETMFQES
Ligand information
Ligand ID8IW
InChIInChI=1S/C23H20N4O4/c1-27(2)23(30)15-4-13(8-24-9-15)14-5-18-19(11-26-22(18)25-10-14)17-6-16(12-28)20(29)7-21(17)31-3/h4-12,29H,1-3H3,(H,25,26)
InChIKeyJYBKYHQDAOGLCV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)C(=O)c1cc(cnc1)c2cc3c(c[nH]c3nc2)c4cc(c(cc4OC)O)C=O
CACTVS 3.385COc1cc(O)c(C=O)cc1c2c[nH]c3ncc(cc23)c4cncc(c4)C(=O)N(C)C
FormulaC23 H20 N4 O4
Name5-[3-(5-methanoyl-2-methoxy-4-oxidanyl-phenyl)-1~{H}-pyrrolo[2,3-b]pyridin-5-yl]-~{N},~{N}-dimethyl-pyridine-3-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7w7y Chain B 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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PDB7w7y Cell-Active, Reversible, and Irreversible Covalent Inhibitors That Selectively Target the Catalytic Lysine of BCR-ABL Kinase.
Resolution2.20003 Å
Binding residue
(original residue number in PDB)		L248 G249 Y253 V256 A269 K271 T315 M318 G321 N322 L370 F382
Binding residue
(residue number reindexed from 1)		L17 G18 Y22 V25 A38 K40 T82 M85 G88 N89 L137 F149
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
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Biological Process
External links
PDB RCSB:7w7y, PDBe:7w7y, PDBj:7w7y
PDBsum7w7y
PubMed35438229
UniProtP00519|ABL1_HUMAN Tyrosine-protein kinase ABL1 (Gene Name=ABL1)

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