Structure of PDB 3vrz Chain B Binding Site BS02

Receptor Information
>3vrz Chain B (length=431) 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
AANILVSASLVCKIADFGLARVIFPIKWTAPEAINFGSFTIKSDVWSFGI
LLMEIVTYGRIPYPGMSNPEVIRALERGYRMPRPENCPEELYNIMMRCWK
NRPEERPTFEYIQSVLDDFYTATESQYEEIP
Ligand information
Ligand IDVRZ
InChIInChI=1S/C25H26N6O/c26-23-22-21(15-31(20-8-4-5-9-20)24(22)29-16-28-23)18-10-12-19(13-11-18)30-25(32)27-14-17-6-2-1-3-7-17/h1-3,6-7,10-13,15-16,20H,4-5,8-9,14H2,(H2,26,28,29)(H2,27,30,32)
InChIKeyURGKVSPXHKAWNJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cc(c3ccc(NC(=O)NCc4ccccc4)cc3)c12)C5CCCC5
ACDLabs 12.01O=C(NCc1ccccc1)Nc5ccc(c3c2c(ncnc2n(c3)C4CCCC4)N)cc5
OpenEye OEToolkits 1.7.6c1ccc(cc1)CNC(=O)Nc2ccc(cc2)c3cn(c4c3c(ncn4)N)C5CCCC5
FormulaC25 H26 N6 O
Name1-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-benzylurea
ChEMBL
DrugBank
ZINCZINC000095920867
PDB chain3vrz Chain B Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3vrz A Pyrrolo-Pyrimidine Derivative Targets Human Primary AML Stem Cells in Vivo
Resolution2.218 Å
Binding residue
(original residue number in PDB)		L273 V281 A293 F307 L325 T338 M341 L393 D404
Binding residue
(residue number reindexed from 1)		L185 V193 A205 F219 L237 T250 M253 L305 D316
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D386 R388 A390 N391 D404 F424
Catalytic site (residue number reindexed from 1) D298 R300 A302 N303 D316 F324
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:3vrz, PDBe:3vrz, PDBj:3vrz
PDBsum3vrz
PubMed23596204
UniProtP08631|HCK_HUMAN Tyrosine-protein kinase HCK (Gene Name=HCK)

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