Structure of PDB 8h7h Chain A Binding Site BS01

Receptor Information
>8h7h Chain A (length=269) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDTMEVE
EFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECN
RQEVNAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVAD
FGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWE
IATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPS
DRPSFAEIHQAFETMFQES
Ligand information
Ligand IDQH9
InChIInChI=1S/C27H21N5O2/c1-4-7-32(2)27(33)21-8-18(13-29-14-21)20-10-23-24(16-31-26(23)30-15-20)22-9-19-12-28-6-5-17(19)11-25(22)34-3/h1,5-6,8-16H,7H2,2-3H3,(H,30,31)
InChIKeyQXTMJRCMHUDTRX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc2ccncc2cc1c3c[nH]c4ncc(cc34)c5cncc(c5)C(=O)N(C)CC#C
OpenEye OEToolkits 2.0.7CN(CC#C)C(=O)c1cc(cnc1)c2cc3c(c[nH]c3nc2)c4cc5cnccc5cc4OC
FormulaC27 H21 N5 O2
Name5-[3-(6-methoxyisoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-prop-2-ynyl-pyridine-3-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8h7h Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8h7h 2-Ethynylbenzaldehyde-Based, Lysine-Targeting Irreversible Covalent Inhibitors for Protein Kinases and Nonkinases.
Resolution2.2779 Å
Binding residue
(original residue number in PDB)		V256 A269 K271 E316 M318 G321 L370 F382
Binding residue
(residue number reindexed from 1)		V25 A38 K40 E85 M87 G90 L139 F151
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:8h7h, PDBe:8h7h, PDBj:8h7h
PDBsum8h7h
PubMed36774655
UniProtP00519|ABL1_HUMAN Tyrosine-protein kinase ABL1 (Gene Name=ABL1)

[Back to BioLiP]