Structure of PDB 3vs5 Chain A Binding Site BS01

Receptor Information
>3vs5 Chain A (length=430) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RIIVVALYDYEAIHHEDLSFQKGDQMVVLEESGEWWKARSLATRKEGYIP
SNYVARVDSLETEEWFFKGISRKDAERQLLAPGNMLGSFMIRDSETTKGS
YSLSVRDYDPRQGDTVKHYKIRTGFYISPRSTFSTLQELVDHYKKGNDGL
CQKLSVPCMSSKPQKPWEKDAWEIPRESLKLEKKLGAGQFGEVWMATYNK
HTKVAVKTMKPGSMSVEAFLAEANVMKTLQHDKLVKLHAVVTKEPIYIIT
EFMAKGSLLDFLKSDEGSKQPLPKLIDFSAQIAEGMAFIEQRNYIHRDLR
AANILVSASLVCKIADFGLARVIPIKWTAPEAINFGSFTIKSDVWSFGIL
LMEIVTYGRIPYPGMSNPEVIRALERGYRMPRPENCPEELYNIMMRCWKN
RPEERPTFEYIQSVLDDFYTATESQYEEIP
Ligand information
Ligand IDVSG
InChIInChI=1S/C24H25N5O/c1-28-13-11-18(12-14-28)29-15-21(22-23(25)26-16-27-24(22)29)17-7-9-20(10-8-17)30-19-5-3-2-4-6-19/h2-10,15-16,18H,11-14H2,1H3,(H2,25,26,27)
InChIKeyBECDNGLTIXKWON-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O(c1ccccc1)c2ccc(cc2)c4cn(c3ncnc(N)c34)C5CCN(C)CC5
OpenEye OEToolkits 1.7.6CN1CCC(CC1)n2cc(c3c2ncnc3N)c4ccc(cc4)Oc5ccccc5
CACTVS 3.370CN1CCC(CC1)n2cc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25
FormulaC24 H25 N5 O
Name7-(1-methylpiperidin-4-yl)-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
ChEMBL
DrugBank
ZINCZINC000095921416
PDB chain3vs5 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3vs5 A Pyrrolo-Pyrimidine Derivative Targets Human Primary AML Stem Cells in Vivo
Resolution2.851 Å
Binding residue
(original residue number in PDB)		L273 V281 A293 V323 T338 M341 S345 L393 D404 F405
Binding residue
(residue number reindexed from 1)		L185 V193 A205 V235 T250 M253 S257 L305 D316 F317
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D386 R388 A390 N391 D404
Catalytic site (residue number reindexed from 1) D298 R300 A302 N303 D316
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:3vs5, PDBe:3vs5, PDBj:3vs5
PDBsum3vs5
PubMed23596204
UniProtP08631|HCK_HUMAN Tyrosine-protein kinase HCK (Gene Name=HCK)

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