Structure of PDB 3mpm Chain A Binding Site BS01

Receptor Information
>3mpm Chain A (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WEVPRETLKLVERLGAGQFGEVWMGYYNGHTKVAVKSLKQGSMSPDAFLA
EANLMKQLQHQRLVRLYAVVTQEPIYIITEYMENGSLVDFLKTPSGIKLT
INKLLDMAAQIAEGMAFIEERNYIHRNLRAANILVSDTLSCKIADFGLAR
LIEDNEYTARFPIKWTAPEAINYGTFTIKSDVWSFGILLTEIVTHGRIPY
PGMTNPEVIQNLERGYRMVRPDNCPEELYQLMRLCWKERPEDRPTFDYLR
SVLEDFF
Ligand information
Ligand ID5LK
InChIInChI=1S/C23H26N6O/c1-27-9-11-28(12-10-27)18-4-2-3-17(13-18)21-15-26-29-22(24)20(14-25-23(21)29)16-5-7-19(30)8-6-16/h2-8,13-15,20,22,30H,9-12,24H2,1H3/t20-,22+/m0/s1
InChIKeyKIMZUJNGIVVWNZ-RBBKRZOGSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CN1CCN(CC1)c2cccc(c2)c3cnn4[CH](N)[CH](C=Nc34)c5ccc(O)cc5
OpenEye OEToolkits 1.7.0CN1CCN(CC1)c2cccc(c2)c3cnn4c3N=CC(C4N)c5ccc(cc5)O
CACTVS 3.370CN1CCN(CC1)c2cccc(c2)c3cnn4[C@@H](N)[C@@H](C=Nc34)c5ccc(O)cc5
OpenEye OEToolkits 1.7.0CN1CCN(CC1)c2cccc(c2)c3cnn4c3N=C[C@H](C4N)c5ccc(cc5)O
ACDLabs 12.01N2=CC(c1ccc(O)cc1)C(N)n3ncc(c23)c5cccc(N4CCN(C)CC4)c5
FormulaC23 H26 N6 O
Name4-{(6R,7R)-7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl}phenol
ChEMBL
DrugBank
ZINCZINC000058660822
PDB chain3mpm 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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PDB3mpm New pyrazolo[1,5a]pyrimidines as orally active inhibitors of Lck.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		L251 A271 K273 E288 T316 Y318 M319 E320 G322 L371
Binding residue
(residue number reindexed from 1)		L14 A34 K36 E51 T79 Y81 M82 E83 G85 L134
Annotation score1
Binding affinityMOAD: ic50=30nM
PDBbind-CN: -logKd/Ki=7.52,IC50=30nM
Enzymatic activity
Catalytic site (original residue number in PDB) N364 R366 A368 N369 D382 F402
Catalytic site (residue number reindexed from 1) N127 R129 A131 N132 D145 F161
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein 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:3mpm, PDBe:3mpm, PDBj:3mpm
PDBsum3mpm
PubMed20483608
UniProtP06239|LCK_HUMAN Tyrosine-protein kinase Lck (Gene Name=LCK)

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