Structure of PDB 4lgh Chain B Binding Site BS01
Receptor Information
>4lgh Chain B (length=247) Species:
9031
(Gallus gallus) [
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AWEIPRESLRLEVKLGQCFGEVWMGTWNGTTRVAIKTLKPEAQVMKKLRH
EKLVQLYAVVSEEPIYIVGEYMSKGSLLDFLKGEMGKYLRLPQLVDMAAQ
IASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGLPIKWTAPEAALY
GRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPPE
CPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEPQYQPGENL
Ligand information
Ligand ID
0JN
InChI
InChI=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)
InChIKey
GDQXJQSQYMMKRA-UHFFFAOYSA-N
SMILES
Software
SMILES
CACTVS 3.370
CC(C)(C)n1nc(Cc2cccc3ccccc23)c4c(N)ncnc14
OpenEye OEToolkits 1.7.6
CC(C)(C)n1c2c(c(n1)Cc3cccc4c3cccc4)c(ncn2)N
ACDLabs 12.01
n1c(c2c(nc1)n(nc2Cc4c3ccccc3ccc4)C(C)(C)C)N
Formula
C20 H21 N5
Name
1-tert-butyl-3-(naphthalen-1-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ChEMBL
CHEMBL573578
DrugBank
ZINC
ZINC000013132888
PDB chain
4lgh Chain B Residue 601 [
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Receptor-Ligand Complex Structure
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PDB
4lgh
Structure-guided inhibitor design expands the scope of analog-sensitive kinase technology.
Resolution
2.84 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 score
1
Binding affinity
BindingDB: 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
View graph for
Molecular Function
View graph for
Biological Process
External links
PDB
RCSB:4lgh
,
PDBe:4lgh
,
PDBj:4lgh
PDBsum
4lgh
PubMed
23841803
UniProt
P00523
|SRC_CHICK Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)
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