Structure of PDB 4lue Chain B Binding Site BS02

Receptor Information
>4lue Chain B (length=418) 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
HTKVAVKTMKPLAEANVMKTLQHDKLVKLHAVVTKEPIYIITEFMAKGSL
LDFLKSDEGSKQPLPKLIDFSAQIAEGMAFIEQRNYIHRDLRAANILVSA
SLVCKIADFGLARVIPIKWTAPEAINFTIKSDVWSFGILLMEIVTYGRIP
YPGMSNPEVIRALERGYRMPRPENCPEELYNIMMRCWKNRPEERPTFEYI
QSVLDDFYTATESQYEEI
Ligand information
Ligand IDVSE
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-YHBQERECSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CN1CCN(CC1)[C@@H]2CC[C@H](CC2)n3cc(c4ccc(Oc5ccccc5)cc4)c6c(N)ncnc36
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
FormulaC29 H34 N6 O
Name7-[trans-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
ChEMBLCHEMBL45177
DrugBank
ZINCZINC000100798339
PDB chain4lue 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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PDB4lue Kinase crystal identification and ATP-competitive inhibitor screening using the fluorescent ligand SKF86002.
Resolution3.04 Å
Binding residue
(original residue number in PDB)		V281 A293 K295 V323 T338 M341 S345 D348 L393 D404 F405
Binding residue
(residue number reindexed from 1)		V193 A205 K207 V227 T242 M245 S249 D252 L297 D308 F309
Annotation score1
Binding affinityBindingDB: IC50=0.426580nM
Enzymatic activity
Catalytic site (original residue number in PDB) D386 R388 A390 N391 D404
Catalytic site (residue number reindexed from 1) D290 R292 A294 N295 D308
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:4lue, PDBe:4lue, PDBj:4lue
PDBsum4lue
PubMed24531473
UniProtP08631|HCK_HUMAN Tyrosine-protein kinase HCK (Gene Name=HCK)

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