Structure of PDB 5y80 Chain A Binding Site BS01

Receptor Information
>5y80 Chain A (length=306) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SQSDFVGQTVELGELRLRVRRVLAEGGFAFVYEAQDVGSGREYALKRLLS
NEEEKNRAIIQEVCFMKKLSGHPNIVQFCSAASIGKEESDTGQAEFLLLT
ELCKGQLVEFLKKMGPLSCDTVLKIFYQTCRAVQHMHRQKPPIIHRDLKV
ENLLLSNQGTIKLCDFGSATTISHYPDYSWSAQRRALVEEEITRNTTPMY
RTPEIIDLYSNFPIGEKQDIWALGCILYLLCFRQHPFEDGAKLRIVNGKY
SIPPHDTQYTVFHSLIRAMLQVNPEERLSIAEVVHQLQEIAAARNVNPKS
PITELL
Ligand information
Ligand IDIRE
InChIInChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
InChIKeyXGALLCVXEZPNRQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cc2c(cc1OCCCN3CCOCC3)c(ncn2)Nc4ccc(c(c4)Cl)F
ACDLabs 12.01Fc1ccc(cc1Cl)Nc1ncnc2cc(OC)c(cc12)OCCCN1CCOCC1
CACTVS 3.385COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN4CCOCC4
FormulaC22 H24 Cl F N4 O3
NameGefitinib
ChEMBLCHEMBL939
DrugBankDB00317
ZINCZINC000019632614
PDB chain5y80 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5y80 Structural Basis for the Inhibition of Cyclin G-Associated Kinase by Gefitinib.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L46 K69 C126 G128 Q129 L180
Binding residue
(residue number reindexed from 1)		L23 K46 C103 G105 Q106 L154
Annotation score1
Binding affinityMOAD: Kd=1.62nM
PDBbind-CN: -logKd/Ki=8.79,Kd=1.62nM
Enzymatic activity
Catalytic site (original residue number in PDB) D173 K175 N178 D191 T223
Catalytic site (residue number reindexed from 1) D147 K149 N152 D165 T197
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:5y80, PDBe:5y80, PDBj:5y80
PDBsum5y80
PubMed30214852
UniProtO14976|GAK_HUMAN Cyclin-G-associated kinase (Gene Name=GAK)

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