Structure of PDB 4lue Chain A Binding Site BS01

Receptor Information
>4lue Chain A (length=423) 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
HTKVAVKTMKPGSLAEANVMKTLQHDKLVKLHAVVTKEPIYIITEFMAKG
SLLDFLKSDEGSKQPLPKLIDFSAQIAEGMAFIEQRNYIHRDLRAANILV
SASLVCKIADFGLARVIPIKWTAPEAINFGSFTIKSDVWSFGILLMEIVT
YGRIPYPGMSNPEVIRALERGYRMPRPENCPEELYNIMMRCWKNRPEERP
TFEYIQSVLDDFYTATESQYEEI
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 A Residue 602 [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 G344 D348 L393 D404 F405
Binding residue
(residue number reindexed from 1)		V193 A205 K207 V229 T244 M247 G250 D254 L299 D310 F311
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) D292 R294 A296 N297 D310
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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