Structure of PDB 2hk5 Chain A Binding Site BS01

Receptor Information
>2hk5 Chain A (length=269) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AQKPWEKDAWEIPRESLKLEKKLGAGQFGEVWMATYNKHTKVAVKTMKPG
SMSVEAFLAEANVMKTLQHDKLVKLHAVVTKEPIYIITEFMAKGSLLDFL
KSDEGSKQPLPKLIDFSAQIAEGMAFIEQRNYIHRDLRAANILVSASLVC
KIADFGLARVIEDNEYTAREGAKFPIKWTAPEAINFGSFTIKSDVWSFGI
LLMEIVTYGRIPYPGMSNPEVIRALERGYRMPRPENCPEELYNIMMRCWK
NRPEERPTFEYIQSVLDDF
Ligand information
Ligand ID1BM
InChIInChI=1S/C24H29N7O/c1-4-30(5-2)13-12-25-22-15-23(27-20-14-18(32)11-10-17(20)3)29-24(28-22)31-16-26-19-8-6-7-9-21(19)31/h6-11,14-16,32H,4-5,12-13H2,1-3H3,(H2,25,27,28,29)
InChIKeyOAILDJYOGMMAOQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Oc1cc(c(cc1)C)Nc2nc(nc(NCCN(CC)CC)c2)n3c4ccccc4nc3
OpenEye OEToolkits 1.5.0CCN(CC)CCNc1cc(nc(n1)n2cnc3c2cccc3)Nc4cc(ccc4C)O
CACTVS 3.341CCN(CC)CCNc1cc(Nc2cc(O)ccc2C)nc(n1)n3cnc4ccccc34
FormulaC24 H29 N7 O
Name3-{[2-(1H-BENZIMIDAZOL-1-YL)-6-{[2-(DIETHYLAMINO)ETHYL]AMINO}PYRIMIDIN-4-YL]AMINO}-4-METHYLPHENOL
ChEMBLCHEMBL434369
DrugBank
ZINCZINC000016052129
PDB chain2hk5 Chain A Residue 499 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2hk5 The development of 2-benzimidazole substituted pyrimidine based inhibitors of lymphocyte specific kinase (Lck).
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L251 A271 K273 E288 I314 T316 F318 M319 G322 A368 N369 L371 D382
Binding residue
(residue number reindexed from 1)		L23 A43 K45 E60 I86 T88 F90 M91 G94 A140 N141 L143 D154
Annotation score1
Binding affinityMOAD: ic50=46nM
PDBbind-CN: -logKd/Ki=7.34,IC50=46nM
BindingDB: IC50=46nM
Enzymatic activity
Catalytic site (original residue number in PDB) D364 R366 A368 N369 D382 F402
Catalytic site (residue number reindexed from 1) D136 R138 A140 N141 D154 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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2hk5, PDBe:2hk5, PDBj:2hk5
PDBsum2hk5
PubMed16997556
UniProtP08631|HCK_HUMAN Tyrosine-protein kinase HCK (Gene Name=HCK)

[Back to BioLiP]