Structure of PDB 3ad5 Chain A Binding Site BS01

Receptor Information
>3ad5 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 ID5PB
InChIInChI=1S/C23H18ClN3O3S/c24-18-8-6-17(7-9-18)21(28)15-31-23-26-25-22(29)27(23)19-10-12-20(13-11-19)30-14-16-4-2-1-3-5-16/h1-13H,14-15H2,(H,25,29)
InChIKeyFNMAMFARXSOJGR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(cc1)COc2ccc(cc2)N3C(=O)NN=C3SCC(=O)c4ccc(cc4)Cl
CACTVS 3.352Clc1ccc(cc1)C(=O)CSC2=NNC(=O)N2c3ccc(OCc4ccccc4)cc3
FormulaC23 H18 Cl N3 O3 S
Name4-[4-(benzyloxy)phenyl]-5-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-2,4-dihydro-3H-1,2,4-triazol-3-one
ChEMBL
DrugBank
ZINCZINC000001324193
PDB chain3ad5 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ad5 Ab initio fragment molecular orbital study of ligand binding to leukocyte-specific protein tyrosine (LCK) kinase
Resolution2.0 Å
Binding residue
(original residue number in PDB)		V259 Y318 M319 G322 L371
Binding residue
(residue number reindexed from 1)		V29 Y88 M89 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

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Molecular Function
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Biological Process
External links
PDB RCSB:3ad5, PDBe:3ad5, PDBj:3ad5
PDBsum3ad5
PubMed
UniProtP06239|LCK_HUMAN Tyrosine-protein kinase Lck (Gene Name=LCK)

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