Structure of PDB 6pdj Chain A Binding Site BS01

Receptor Information
>6pdj Chain A (length=274) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GHMQKPWWEDEWEVPRETLKLVERLGAGQFGEVWMGYYNGHTKVAVKSLK
QGSMSPDAFLAEANLMKQLQHQRLVRLYAVVTQEPIYIITEYMENGSLVD
FLKTPSGIKLTINKLLDMAAQIAEGMAFIEERNYIHRDLRAANILVSDTL
SCKIADFGLARLIEDNEYTAREGAKFPIKWTAPEAINYGTFTIKSDVWSF
GILLTEIVTHGRIPYPGMTNPEVIQNLERGYRMVRPDNCPEELYQLMRLC
WKERPEDRPTFDYLRSVLEDFFTA
Ligand information
Ligand IDODJ
InChIInChI=1S/C25H22N6O3/c1-15-12-16(27-25(33)23-18-6-4-5-7-21(18)30(2)29-23)8-10-20(15)28-24(32)19-13-26-31-14-17(34-3)9-11-22(19)31/h4-14H,1-3H3,(H,27,33)(H,28,32)
InChIKeyLXWXQRLCBZDGSZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc2n(c1)ncc2C(=O)Nc3ccc(NC(=O)c4nn(C)c5ccccc45)cc3C
ACDLabs 12.01c4cc5c(C(Nc3ccc(NC(c2c1ccc(cn1nc2)OC)=O)c(C)c3)=O)nn(C)c5cc4
OpenEye OEToolkits 2.0.7Cc1cc(ccc1NC(=O)c2cnn3c2ccc(c3)OC)NC(=O)c4c5ccccc5n(n4)C
FormulaC25 H22 N6 O3
NameN-{4-[(6-methoxypyrazolo[1,5-a]pyridine-3-carbonyl)amino]-3-methylphenyl}-1-methyl-1H-indazole-3-carboxamide
ChEMBLCHEMBL4469360
DrugBank
ZINC
PDB chain6pdj 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

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PDB6pdj Discovery of Pyridazinone and Pyrazolo[1,5-a]pyridine Inhibitors of C-Terminal Src Kinase.
Resolution1.81 Å
Binding residue
(original residue number in PDB)		L251 A271 K273 M280 F285 N290 I314 T316 Y318 M319 G322 L371 D382 F383 G384
Binding residue
(residue number reindexed from 1)		L25 A45 K47 M54 F59 N64 I88 T90 Y92 M93 G96 L145 D156 F157 G158
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.38,IC50=42nM
BindingDB: IC50=42nM
Enzymatic activity
Catalytic site (original residue number in PDB) D364 A368 N369 D382
Catalytic site (residue number reindexed from 1) D138 A142 N143 D156
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:6pdj, PDBe:6pdj, PDBj:6pdj
PDBsum6pdj
PubMed31620238
UniProtP06239|LCK_HUMAN Tyrosine-protein kinase Lck (Gene Name=LCK)

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