Structure of PDB 3vs0 Chain B Binding Site BS02

Receptor Information
>3vs0 Chain B (length=434) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RIIVVALYDYEAIHHEDLSFQKGDQMVVLEESGEWWKARSLATRKEGYIP
SNYVARVDSLETEEWFFKGISRKDAERQLLAPGNMLGSFMIRDSETTKGS
YSLSVRDYDPRQGDTVKHYKIRTLDNGGFYISPRSTFSTLQELVDHYKKG
NDGLCQKLSVPCMSSKPQKPWEKDAWEIPRESLKLEKKLGAGQFGEVWMA
TYNKHTKVAVKTMKPGSMSVEAFLAEANVMKTLQHDKLVKLHAVVTKEPI
YIITEFMAKGSLLDFLKSDEGSKQPLPKLIDFSAQIAEGMAFIEQRNYIH
RDLRAANILVSASLVCKIADFGLARVIPIKWTAPEAINFGSFTIKSDVWS
FGILLMEIVTYGRIPYPGMSNPEVIRALERGYRMPRPENCPEELYNIMMR
CWKNRPEERPTFEYIQSVLDDFYTATESQYEEIP
Ligand information
Ligand IDVS0
InChIInChI=1S/C24H23N5O/c25-22-21-20(14-29(19-8-4-5-9-19)23(21)27-15-26-22)16-10-12-18(13-11-16)28-24(30)17-6-2-1-3-7-17/h1-3,6-7,10-15,19H,4-5,8-9H2,(H,28,30)(H2,25,26,27)
InChIKeyBKBPVPSOVVEBLR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(c1ccccc1)Nc5ccc(c3c2c(ncnc2n(c3)C4CCCC4)N)cc5
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(=O)Nc2ccc(cc2)c3cn(c4c3c(ncn4)N)C5CCCC5
CACTVS 3.370Nc1ncnc2n(cc(c3ccc(NC(=O)c4ccccc4)cc3)c12)C5CCCC5
FormulaC24 H23 N5 O
NameN-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide
ChEMBL
DrugBank
ZINCZINC000095920836
PDB chain3vs0 Chain B Residue 602 [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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PDB3vs0 A Pyrrolo-Pyrimidine Derivative Targets Human Primary AML Stem Cells in Vivo
Resolution2.934 Å
Binding residue
(original residue number in PDB)		L273 V281 A293 K295 T338 F340 M341 L393 D404 L407
Binding residue
(residue number reindexed from 1)		L189 V197 A209 K211 T254 F256 M257 L309 D320 L323
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D386 R388 A390 N391 D404
Catalytic site (residue number reindexed from 1) D302 R304 A306 N307 D320
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:3vs0, PDBe:3vs0, PDBj:3vs0
PDBsum3vs0
PubMed23596204
UniProtP08631|HCK_HUMAN Tyrosine-protein kinase HCK (Gene Name=HCK)

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