Structure of PDB 5y7z Chain B Binding Site BS01

Receptor Information
>5y7z Chain B (length=312) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SQSDFVGQTVELGELRLRVRRVLAEGGFAFVYEAQDVGSGREYALKRLLS
NEEEKNRAIIQEVCFMKKLSGHPNIVQFCSAASIGKEESDTGQAEFLLLT
ELCKGQLVEFLKKMESRGPLSCDTVLKIFYQTCRAVQHMHRQKPPIIHRD
LKVENLLLSNQGTIKLCDFGSATTISHYPDYSWSAQRRALVEEEITRNTT
PMYRTPEIIDLYSNFPIGEKQDIWALGCILYLLCFRQHPFEDGAKLRIVN
GKYSIPPHDTQYTVFHSLIRAMLQVNPEERLSIAEVVHQLQEIAAARNVN
PKSPITELLEQN
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 chain5y7z Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5y7z Structural Basis for the Inhibition of Cyclin G-Associated Kinase by Gefitinib.
Resolution2.804 Å
Binding residue
(original residue number in PDB)		K69 E124 L125 C126 G128 E132 L180 C190 D191
Binding residue
(residue number reindexed from 1)		K46 E101 L102 C103 G105 E109 L157 C167 D168
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D173 K175 N178 D191 T223
Catalytic site (residue number reindexed from 1) D150 K152 N155 D168 T200
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

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5y7z, PDBe:5y7z, PDBj:5y7z
PDBsum5y7z
PubMed30214852
UniProtO14976|GAK_HUMAN Cyclin-G-associated kinase (Gene Name=GAK)

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