Structure of PDB 4lgh Chain B Binding Site BS01

Receptor Information
>4lgh Chain B (length=247) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AWEIPRESLRLEVKLGQCFGEVWMGTWNGTTRVAIKTLKPEAQVMKKLRH
EKLVQLYAVVSEEPIYIVGEYMSKGSLLDFLKGEMGKYLRLPQLVDMAAQ
IASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGLPIKWTAPEAALY
GRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPPE
CPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEPQYQPGENL
Ligand information
Ligand ID0JN
InChIInChI=1S/C20H21N5/c1-20(2,3)25-19-17(18(21)22-12-23-19)16(24-25)11-14-9-6-8-13-7-4-5-10-15(13)14/h4-10,12H,11H2,1-3H3,(H2,21,22,23)
InChIKeyGDQXJQSQYMMKRA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(C)(C)n1nc(Cc2cccc3ccccc23)c4c(N)ncnc14
OpenEye OEToolkits 1.7.6CC(C)(C)n1c2c(c(n1)Cc3cccc4c3cccc4)c(ncn2)N
ACDLabs 12.01n1c(c2c(nc1)n(nc2Cc4c3ccccc3ccc4)C(C)(C)C)N
FormulaC20 H21 N5
Name1-tert-butyl-3-(naphthalen-1-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ChEMBLCHEMBL573578
DrugBank
ZINCZINC000013132888
PDB chain4lgh 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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PDB4lgh Structure-guided inhibitor design expands the scope of analog-sensitive kinase technology.
Resolution2.84 Å
Binding residue
(original residue number in PDB)		L273 A293 K295 V323 L325 I336 G338 E339 Y340 M341 L393 D404
Binding residue
(residue number reindexed from 1)		L15 A34 K36 V54 L56 I67 G69 E70 Y71 M72 L124 D135
Annotation score1
Binding affinityBindingDB: IC50=620nM
Enzymatic activity
Catalytic site (original residue number in PDB) D386 R388 A390 N391 D404
Catalytic site (residue number reindexed from 1) D117 R119 A121 N122 D135
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:4lgh, PDBe:4lgh, PDBj:4lgh
PDBsum4lgh
PubMed23841803
UniProtP00523|SRC_CHICK Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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