Structure of PDB 4lgh Chain A Binding Site BS01
Receptor Information
>4lgh Chain A (length=243) Species:
9031
(Gallus gallus) [
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KDAWEIPRESLRLEVKLGQGGEVWMGTWNGTRVAIKTLEAQVMKKLRHEK
LVQLYAVVSEEPIYIVGEYMSKGSLLDFLKGEMGKYLRLPQLVDMAAQIA
SGMAYVERMNYVHRDLRAANILVGENLVCKVADFPIKWTAPEAALYGRFT
IKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPPECPES
LHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEPQYQPGENL
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 A 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 M314 I336 G338 Y340 M341 L393
Binding residue
(residue number reindexed from 1)
L17 A34 K36 M43 I65 G67 Y69 M70 L122
Annotation score
1
Binding affinity
PDBbind-CN
: -logKd/Ki=8.70,IC50=2nM
BindingDB: IC50=620nM
Enzymatic activity
Catalytic site (original residue number in PDB)
D386 R388 A390 N391 D404
Catalytic site (residue number reindexed from 1)
D115 R117 A119 N120 D133
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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