Structure of PDB 3vry Chain B Binding Site BS02

Receptor Information
>3vry 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 IDB43
InChIInChI=1S/C23H22N4O/c24-22-21-20(14-27(17-6-4-5-7-17)23(21)26-15-25-22)16-10-12-19(13-11-16)28-18-8-2-1-3-9-18/h1-3,8-15,17H,4-7H2,(H2,24,25,26)
InChIKeyFMETVQKSDIOGPX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)Oc2ccc(cc2)c3cn(c4c3c(ncn4)N)C5CCCC5
ACDLabs 10.04n1c(c2c(nc1)n(cc2c4ccc(Oc3ccccc3)cc4)C5CCCC5)N
CACTVS 3.341Nc1ncnc2n(cc(c3ccc(Oc4ccccc4)cc3)c12)C5CCCC5
FormulaC23 H22 N4 O
Name4-Amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl-cyclopentane;
7-cyclopentyl-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
ChEMBLCHEMBL47940
DrugBank
ZINCZINC000002541690
PDB chain3vry 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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PDB3vry A Pyrrolo-Pyrimidine Derivative Targets Human Primary AML Stem Cells in Vivo
Resolution2.481 Å
Binding residue
(original residue number in PDB)		L273 V281 A293 K295 V323 T338 M341 L393 D404 F405
Binding residue
(residue number reindexed from 1)		L189 V197 A209 K211 V239 T254 M257 L309 D320 F321
Annotation score1
Binding affinityMOAD: ic50=7.7nM
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:3vry, PDBe:3vry, PDBj:3vry
PDBsum3vry
PubMed23596204
UniProtP08631|HCK_HUMAN Tyrosine-protein kinase HCK (Gene Name=HCK)

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