Structure of PDB 4c59 Chain A Binding Site BS01

Receptor Information
>4c59 Chain A (length=266) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DFVGQTVELGELRLRVRRVLAEGGFAFVYEAQDVGSGREYALKRLLSNEE
EKNRAIIQEVCFMKKLSGHPNIVQFCSAASIGKEESDTGQAEFLLLTELC
KGQLVEFLKKMESRGPLSCDTVLKIFYQTCRAVQHMHRQKPPIIHRDLKV
ENLLLSNQGTIKLCDFGSATTISHYPDYSNFPIGEKQDIWALGCILYLLC
FRQHPFEKYSIPPHDTQYTVFHSLIRAMLQVNPEERLSIAEVVHQLQEIA
AARNVNPKSPITELLE
Ligand information
Ligand IDFEF
InChIInChI=1S/C20H19N3O4/c24-11-12(25)9-10-27-23-18-14-6-2-4-8-16(14)21-19(18)17-13-5-1-3-7-15(13)22-20(17)26/h1-8,12,21,24-25H,9-11H2,(H,22,26)/b19-17-,23-18+/t12-/m1/s1
InChIKeyRKUMZEVCWKZXFV-YOCZKUTFSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC[C@H](O)CCO/N=C1/C(Nc2ccccc12)=C3/C(=O)Nc4ccccc34
ACDLabs 10.04O=C2C(\c1ccccc1N2)=C4\C(=N\OCCC(O)CO)\c3ccccc3N4
OpenEye OEToolkits 1.5.0c1ccc2c(c1)/C(=C/3\C(=N\OCC[C@H](CO)O)\c4ccccc4N3)/C(=O)N2
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C(=C3C(=NOCCC(CO)O)c4ccccc4N3)C(=O)N2
CACTVS 3.341OC[CH](O)CCON=C1C(Nc2ccccc12)=C3C(=O)Nc4ccccc34
FormulaC20 H19 N3 O4
Name(2Z,3E)-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE 3-{O-[(3R)-3,4-DIHYDROXYBUTYL]OXIME}
ChEMBL
DrugBankDB07766
ZINCZINC000044681972
PDB chain4c59 Chain A Residue 1334 [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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PDB4c59 Structure of cyclin G-associated kinase (GAK) trapped in different conformations using nanobodies.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		L46 A47 A67 T123 E124 L125 C126 G128 N178 L180 C190
Binding residue
(residue number reindexed from 1)		L20 A21 A41 T97 E98 L99 C100 G102 N152 L154 C164
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D173 K175 N178 D191
Catalytic site (residue number reindexed from 1) D147 K149 N152 D165
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
View graph for
Biological Process
External links
PDB RCSB:4c59, PDBe:4c59, PDBj:4c59
PDBsum4c59
PubMed24438162
UniProtO14976|GAK_HUMAN Cyclin-G-associated kinase (Gene Name=GAK)

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