Structure of PDB 8h7f Chain B Binding Site BS01

Receptor Information
>8h7f Chain B (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLEVEEFLKEA
AVMKEIKHPNLVQLLGVCYIITEFMTYGNLLDYLRECNRQEVNAVVLLYM
ATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTY
TAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGI
DLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQAF
ETMFQES
Ligand information
Ligand IDQEW
InChIInChI=1S/C20H16N4O3S/c1-27-17-9-12-4-5-21-11-14(12)8-15(17)13-2-3-16-18(10-13)28-20(23-16)24-19(26)22-6-7-25/h2-5,7-11H,6H2,1H3,(H2,22,23,24,26)
InChIKeyBTOGRSOLMDUWDV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc2ccncc2cc1c3ccc4nc(NC(=O)NCC=O)sc4c3
OpenEye OEToolkits 3.1.0.0COc1cc2ccncc2cc1c3ccc4c(c3)sc(n4)NC(=O)NCC=O
FormulaC20 H16 N4 O3 S
Name1-[6-(6-methoxyisoquinolin-7-yl)-1,3-benzothiazol-2-yl]-3-(2-oxidanylideneethyl)urea
ChEMBL
DrugBank
ZINC
PDB chain8h7f Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8h7f 2-Ethynylbenzaldehyde-Based, Lysine-Targeting Irreversible Covalent Inhibitors for Protein Kinases and Nonkinases.
Resolution2.45013 Å
Binding residue
(original residue number in PDB)		Y253 V256 A269 K271 F317 M318 T319 G321 L370 F382
Binding residue
(residue number reindexed from 1)		Y21 V24 A37 K39 F74 M75 T76 G78 L127 F139
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

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Molecular Function
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Biological Process
External links
PDB RCSB:8h7f, PDBe:8h7f, PDBj:8h7f
PDBsum8h7f
PubMed36774655
UniProtP00519|ABL1_HUMAN Tyrosine-protein kinase ABL1 (Gene Name=ABL1)

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