Structure of PDB 2ofu Chain A Binding Site BS01

Receptor Information
>2ofu Chain A (length=273) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQKPWWEDEWEVPRETLKLVERLGAGQFGEVWMGYYNGHTKVAVKSLKQG
SMSPDAFLAEANLMKQLQHQRLVRLYAVVTQEPIYIITEYMENGSLVDFL
KTPSGIKLTINKLLDMAAQIAEGMAFIEERNYIHRDLRAANILVSDTLSC
KIADFGLARLIEDNEYTAREGAKFPIKWTAPEAINYGTFTIKSDVWSFGI
LLTEIVTHGRIPYPGMTNPEVIQNLERGYRMVRPDNCPEELYQLMRLCWK
ERPEDRPTFDYLRSVLEDFFTAT
Ligand information
Ligand ID1N9
InChIInChI=1S/C37H46N6O7/c1-25-10-8-11-26(2)34(25)50-37(44)43(29-13-12-28(45-4)24-30(29)46-5)33-14-15-38-36(40-33)39-27-22-31(47-6)35(32(23-27)48-7)49-21-9-16-42-19-17-41(3)18-20-42/h8,10-15,22-24H,9,16-21H2,1-7H3,(H,38,39,40)
InChIKeyVSJXTUFWPAOYLC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(Oc1c(cccc1C)C)N(c2ccc(OC)cc2OC)c3nc(ncc3)Nc5cc(OC)c(OCCCN4CCN(CC4)C)c(OC)c5
OpenEye OEToolkits 1.5.0Cc1cccc(c1OC(=O)N(c2ccc(cc2OC)OC)c3ccnc(n3)Nc4cc(c(c(c4)OC)OCCCN5CCN(CC5)C)OC)C
CACTVS 3.341COc1ccc(N(C(=O)Oc2c(C)cccc2C)c3ccnc(Nc4cc(OC)c(OCCCN5CCN(C)CC5)c(OC)c4)n3)c(OC)c1
FormulaC37 H46 N6 O7
Name2,6-DIMETHYLPHENYL 2-(3,5-DIMETHOXY-4-(3-(4-METHYLPIPERAZIN-1-YL)PROPOXY)PHENYLAMINO)PYRIMIDIN- 4-YL(2,4-DIMETHOXYPHENYL)CARBAMATE
ChEMBLCHEMBL386760
DrugBank
ZINCZINC000024815575
PDB chain2ofu 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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PDB2ofu Novel 2-Aminopyrimidine Carbamates as Potent and Orally Active Inhibitors of Lck: Synthesis, SAR, and in Vivo Antiinflammatory Activity
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L251 V259 A271 K273 E288 T316 Y318 M319 G322 S323 L371 D382
Binding residue
(residue number reindexed from 1)		L23 V31 A43 K45 E60 T88 Y90 M91 G94 S95 L143 D154
Annotation score1
Binding affinityMOAD: ic50=0.0006uM
PDBbind-CN: -logKd/Ki=9.00,IC50=1nM
BindingDB: 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) D136 R138 A140 N141 D154 A172 F174
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:2ofu, PDBe:2ofu, PDBj:2ofu
PDBsum2ofu
PubMed16884310
UniProtP06239|LCK_HUMAN Tyrosine-protein kinase Lck (Gene Name=LCK)

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