Structure of PDB 8h7h Chain B Binding Site BS01

Receptor Information
>8h7h Chain B (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLEVEEFLKE
AAVMKEIKHPNLVQLLGVCYIITEFMTYGNLLDYLRECNRQEVNAVVLLY
MATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDT
YTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPG
IDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQA
FETMFQES
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 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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PDB8h7h 2-Ethynylbenzaldehyde-Based, Lysine-Targeting Irreversible Covalent Inhibitors for Protein Kinases and Nonkinases.
Resolution2.2779 Å
Binding residue
(original residue number in PDB)		L248 Y253 V256 A269 K271 E316 F317 M318 G321 L370 F382
Binding residue
(residue number reindexed from 1)		L17 Y22 V25 A38 K40 E74 F75 M76 G79 L128 F140
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:8h7h, PDBe:8h7h, PDBj:8h7h
PDBsum8h7h
PubMed36774655
UniProtP00519|ABL1_HUMAN Tyrosine-protein kinase ABL1 (Gene Name=ABL1)

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