Structure of PDB 3vry Chain A Binding Site BS01

Receptor Information
>3vry Chain A (length=429) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RIIVVALYDYEAIHHEDLSFQKGDQMVVLEESGEWWKARSLATRKEGYIP
SNYVARVDSLETEEWFFKGISRKDAERQLLAPGNMLGSFMIRDSETTKGS
YSLSVRDYDPRQGDTVKHYKIRFYISPRSTFSTLQELVDHYKKGNDGLCQ
KLSVPCMSSKPQKPWEKDAWEIPRESLKLEKKLGAGQFGEVWMATYNKHT
KVAVKTMKPGSMSVEAFLAEANVMKTLQHDKLVKLHAVVTKEPIYIITEF
MAKGSLLDFLKSDEGSKQPLPKLIDFSAQIAEGMAFIEQRNYIHRDLRAA
NILVSASLVCKIADFGLARVIFPIKWTAPEAINFGSFTIKSDVWSFGILL
MEIVTYGRIPYPGMSNPEVIRALERGYRMPRPENCPEELYNIMMRCWKNR
PEERPTFEYIQSVLDDFYTATESQYEEIP
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 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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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 A403 D404 F405
Binding residue
(residue number reindexed from 1)		L183 V191 A203 K205 V233 T248 M251 L303 A313 D314 F315
Annotation score1
Binding affinityMOAD: ic50=7.7nM
PDBbind-CN: -logKd/Ki=8.11,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) D296 R298 A300 N301 D314 F322
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:3vry, PDBe:3vry, PDBj:3vry
PDBsum3vry
PubMed23596204
UniProtP08631|HCK_HUMAN Tyrosine-protein kinase HCK (Gene Name=HCK)

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