Structure of PDB 3vs2 Chain A Binding Site BS01

Receptor Information
>3vs2 Chain A (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
YSLSVRDYDPRQGDTVKHYKIRTLGFYISPRSTFSTLQELVDHYKKGNDG
LCQKLSVPCMSSKPQKPWEKDAWEIPRESLKLEKKLGAGQFGEVWMATYN
KHTKVAVKTMKPGSMSVEAFLAEANVMKTLQHDKLVKLHAVVTKEPIYII
TEFMAKGSLLDFLKSDEGSKQPLPKLIDFSAQIAEGMAFIEQRNYIHRDL
RAANILVSASLVCKIADFGLARVIPIKWTAPEAINFGSFTIKSDVWSFGI
LLMEIVTYGRIPYPGMSNPEVIRALERGYRMPRPENCPEELYNIMMRCWK
NRPEERPTFEYIQSVLDDFYTATESQYEEIP
Ligand information
Ligand IDVSB
InChIInChI=1S/C29H34N6O/c1-33-15-17-34(18-16-33)22-9-11-23(12-10-22)35-19-26(27-28(30)31-20-32-29(27)35)21-7-13-25(14-8-21)36-24-5-3-2-4-6-24/h2-8,13-14,19-20,22-23H,9-12,15-18H2,1H3,(H2,30,31,32)/t22-,23+
InChIKeyFDVSOQRNTAPCHB-ZRZAMGCNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN1CCN(CC1)C2CCC(CC2)n3cc(c4c3ncnc4N)c5ccc(cc5)Oc6ccccc6
ACDLabs 12.01O(c1ccccc1)c2ccc(cc2)c4c3c(ncnc3n(c4)C6CCC(N5CCN(CC5)C)CC6)N
CACTVS 3.370CN1CCN(CC1)[CH]2CC[CH](CC2)n3cc(c4ccc(Oc5ccccc5)cc4)c6c(N)ncnc36
CACTVS 3.370CN1CCN(CC1)[C@@H]2CC[C@@H](CC2)n3cc(c4ccc(Oc5ccccc5)cc4)c6c(N)ncnc36
FormulaC29 H34 N6 O
Name7-[cis-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
ChEMBLCHEMBL47203
DrugBank
ZINCZINC000100377362
PDB chain3vs2 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3vs2 A Pyrrolo-Pyrimidine Derivative Targets Human Primary AML Stem Cells in Vivo
Resolution2.609 Å
Binding residue
(original residue number in PDB)		L273 V281 A293 K295 V323 T338 M341 S345 L393 D404 F405
Binding residue
(residue number reindexed from 1)		L186 V194 A206 K208 V236 T251 M254 S258 L306 D317 F318
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D386 R388 A390 N391 D404
Catalytic site (residue number reindexed from 1) D299 R301 A303 N304 D317
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:3vs2, PDBe:3vs2, PDBj:3vs2
PDBsum3vs2
PubMed23596204
UniProtP08631|HCK_HUMAN Tyrosine-protein kinase HCK (Gene Name=HCK)

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