Structure of PDB 3ac4 Chain A Binding Site BS01

Receptor Information
>3ac4 Chain A (length=271) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPWWEDEWEVPRETLKLVERLGAGQFGEVWMGYYNGHTKVAVKSLKQGSM
SPDAFLAEANLMKQLQHQRLVRLYAVVTQEPIYIITEYMENGSLVDFLKT
PSGIKLTINKLLDMAAQIAEGMAFIEERNYIHRDLRAANILVSDTLSCKI
ADFGLARLIEDNEYTAREGAKFPIKWTAPEAINYGTFTIKSDVWSFGILL
TEIVTHGRIPYPGMTNPEVIQNLERGYRMVRPDNCPEELYQLMRLCWKER
PEDRPTFDYLRSVLEDFFTAT
Ligand information
Ligand IDKZL
InChIInChI=1S/C18H24N8O3/c1-18(2,8-19)24-17-23-15(13(14(20)27)16-25-21-9-26(16)17)22-10-5-11(28-3)7-12(6-10)29-4/h5-7,9,22H,8,19H2,1-4H3,(H2,20,27)(H,23,24)
InChIKeyAEEITZXNPLOKQJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C)(CN)Nc1nc(c(c2n1cnn2)C(=O)N)Nc3cc(cc(c3)OC)OC
CACTVS 3.352COc1cc(Nc2nc(NC(C)(C)CN)n3cnnc3c2C(N)=O)cc(OC)c1
FormulaC18 H24 N8 O3
Name5-[(2-amino-1,1-dimethylethyl)amino]-7-[(3,5-dimethoxyphenyl)amino][1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide
ChEMBL
DrugBank
ZINCZINC000058660900
PDB chain3ac4 Chain A Residue 513 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ac4 Ab initio fragment molecular orbital study of ligand binding to leukocyte-specific protein tyrosine (LCK) kinase
Resolution2.7 Å
Binding residue
(original residue number in PDB)		L251 Y318 G322 L371
Binding residue
(residue number reindexed from 1)		L21 Y88 G92 L141
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D364 R366 A368 N369 D382 A400 F402
Catalytic site (residue number reindexed from 1) D134 R136 A138 N139 D152 A170 F172
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:3ac4, PDBe:3ac4, PDBj:3ac4
PDBsum3ac4
PubMed
UniProtP06239|LCK_HUMAN Tyrosine-protein kinase Lck (Gene Name=LCK)

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