Structure of PDB 3vs6 Chain B Binding Site BS02

Receptor Information
>3vs6 Chain B (length=435) 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
RDLRAANILVSASLVCKIADFGLARVIFPIKWTAPEAINFGSFTIKSDVW
SFGILLMEIVTYGRIPYPGMSNPEVIRALERGYRMPRPENCPEELYNIMM
RCWKNRPEERPTFEYIQSVLDDFYTATESQYEEIP
Ligand information
Ligand IDVSH
InChIInChI=1S/C20H26N6O3/c1-11(2)26-18-15(17(21)22-10-23-18)16(25-26)12-7-8-13(14(9-12)28-6)24-19(27)29-20(3,4)5/h7-11H,1-6H3,(H,24,27)(H2,21,22,23)
InChIKeyLVOBTCONHRNJJA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)n1c2c(c(n1)c3ccc(c(c3)OC)NC(=O)OC(C)(C)C)c(ncn2)N
CACTVS 3.370COc1cc(ccc1NC(=O)OC(C)(C)C)c2nn(C(C)C)c3ncnc(N)c23
ACDLabs 12.01O=C(OC(C)(C)C)Nc3ccc(c2nn(c1ncnc(c12)N)C(C)C)cc3OC
FormulaC20 H26 N6 O3
Nametert-butyl {4-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl}carbamate
ChEMBLCHEMBL1241481
DrugBank
ZINCZINC000008581989
PDB chain3vs6 Chain B Residue 603 [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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PDB3vs6 A Pyrrolo-Pyrimidine Derivative Targets Human Primary AML Stem Cells in Vivo
Resolution2.373 Å
Binding residue
(original residue number in PDB)		V281 A293 V294 K295 T338 F340 M341 L393 A403 D404 F405
Binding residue
(residue number reindexed from 1)		V197 A209 V210 K211 T254 F256 M257 L309 A319 D320 F321
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D386 R388 A390 N391 D404 F424
Catalytic site (residue number reindexed from 1) D302 R304 A306 N307 D320 F328
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:3vs6, PDBe:3vs6, PDBj:3vs6
PDBsum3vs6
PubMed23596204
UniProtP08631|HCK_HUMAN Tyrosine-protein kinase HCK (Gene Name=HCK)

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