Structure of PDB 7uy0 Chain A Binding Site BS01

Receptor Information
>7uy0 Chain A (length=448) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLFIALYDYEARTEDDLTFTKGEKFHILNNTEGDWWEARSLSSGKTGCIP
SNYVAPVDSIQAEEWYFGKIGRKDAERQLLSPGNPQGAFLIRESETTKGA
YSLSIRDWDQTRGDHVKHYKIRKLDMGGYYITTRVQFNSVQELVQHYMEV
NDGLCNLLIAPCTIMKPQTLGLAKDAWEISRSSITLERRLGTGCFGDVWL
GTWNGSTKVAVKTLKPGTMSPKAFLEEAQVMKLLRHDKLVQLYAVVSEEP
IYIVTEFMCHGSLLDFLKNPEGQDLRLPQLVDMAAQVAEGMAYMERMNYI
HRDLRAANILVGERLACKIADFGLARLIKDDEYNPCQGSKFPIKWTAPEA
ALFGRFTIKSDVWSFGILLTELITKGRIPYPGMNKREVLEQVEQGYHMPC
PPGCPASLYEAMEQTWRLDPEERPTFEYLQSFLEDYFTSAEPQYEEIP
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 chain7uy0 Chain A Residue 603 [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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PDB7uy0 ATP-site inhibitors induce unique conformations of the acute myeloid leukemia-associated Src-family kinase, Fgr.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		V281 A293 K295 M314 V323 I336 T338 F340 M341 S345 D348 L393 D404 F405
Binding residue
(residue number reindexed from 1)		V198 A210 K212 M231 V240 I253 T255 F257 M258 S262 D265 L310 D321 F322
Annotation score1
Enzymatic activity
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:7uy0, PDBe:7uy0, PDBj:7uy0
PDBsum7uy0
PubMed36115344
UniProtP09769|FGR_HUMAN Tyrosine-protein kinase Fgr (Gene Name=FGR)

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