Structure of PDB 3b2w Chain A Binding Site BS01

Receptor Information
>3b2w Chain A (length=261) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WEVPRETLKLVERLGAGQFGEVWMGYYNGHTKVAVKSLKQGSMSPDAFLA
EANLMKQLQHQRLVRLYAVVTQEPIYIITEYMENGSLVDFLKTPSGIKLT
INKLLDMAAQIAEGMAFIEERNYIHRDLRAANILVSDTLSCKIADFGLAR
LIEDNEYTAGAKFPIKWTAPEAINYGTFTIKSDVWSFGILLTEIVTHGRI
PYPGMTNPEVIQNLERGYRMVRPDNCPEELYQLMRLCWKERPEDRPTFDY
LRSVLEDFFTA
Ligand information
Ligand ID9NH
InChIInChI=1S/C31H29F4N7O3/c1-18-6-7-19(27(43)39-24-5-3-4-23(26(24)32)31(33,34)35)16-25(18)40-28(44)22-17-37-30(41-29(22)45-2)38-20-8-10-21(11-9-20)42-14-12-36-13-15-42/h3-11,16-17,36H,12-15H2,1-2H3,(H,39,43)(H,40,44)(H,37,38,41)
InChIKeyRZSXAGWVTKQZAS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1ccc(cc1NC(=O)c2cnc(nc2OC)Nc3ccc(cc3)N4CCNCC4)C(=O)Nc5cccc(c5F)C(F)(F)F
CACTVS 3.341COc1nc(Nc2ccc(cc2)N3CCNCC3)ncc1C(=O)Nc4cc(ccc4C)C(=O)Nc5cccc(c5F)C(F)(F)F
ACDLabs 10.04FC(F)(F)c1cccc(c1F)NC(=O)c2cc(c(cc2)C)NC(=O)c3c(OC)nc(nc3)Nc4ccc(cc4)N5CCNCC5
FormulaC31 H29 F4 N7 O3
NameN-[5-({[2-fluoro-3-(trifluoromethyl)phenyl]amino}carbonyl)-2-methylphenyl]-4-methoxy-2-[(4-piperazin-1-ylphenyl)amino]pyrimidine-5-carboxamide
ChEMBL
DrugBank
ZINCZINC000058626858
PDB chain3b2w Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3b2w N-(3-(phenylcarbamoyl)arylpyrimidine)-5-carboxamides as potent and selective inhibitors of Lck: structure, synthesis and SAR.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		V259 A271 K273 E288 M292 L300 T316 Y318 M319 G322 L371 A381 D382 F383
Binding residue
(residue number reindexed from 1)		V22 A34 K36 E51 M55 L63 T79 Y81 M82 G85 L134 A144 D145 F146
Annotation score1
Binding affinityMOAD: ic50=0.6nM
PDBbind-CN: -logKd/Ki=9.22,IC50=0.6nM
Enzymatic activity
Catalytic site (original residue number in PDB) D364 R366 A368 N369 D382 A400 F402
Catalytic site (residue number reindexed from 1) D127 R129 A131 N132 D145 A161 F163
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
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Biological Process
External links
PDB RCSB:3b2w, PDBe:3b2w, PDBj:3b2w
PDBsum3b2w
PubMed18083554
UniProtP06239|LCK_HUMAN Tyrosine-protein kinase Lck (Gene Name=LCK)

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