Structure of PDB 5iu2 Chain A Binding Site BS01

Receptor Information
>5iu2 Chain A (length=312) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSSVRYGTVEDLLAFANHISNFYGQRPQESGILLNMVITPQNGRYQIDSD
VLLIPWKLTYRNGSDFIPRGAFGKVYLAQDIKTKKRMACKLIPVDQFKPS
DVEIQACFRHENIAELYGAVLWGETVHLFMEAGEGGSVLEKLESCGPMRE
FEIIWVTKHVLKGLDFLHSKKVIHHDIKPSNIVFMSTKAVLVDFGLSVQM
TEDVYFPKDLRGTEIYMSPEVILCRGHSTKADIYSLGATLIHMQTGTPPW
VKRYPRSAYPSYLYIIHKQAPPLEDIADDCSPGMRELIEASLERNPNHRP
RAADLLKHEALN
Ligand information
Ligand ID6DA
InChIInChI=1S/C28H25N7OS/c1-2-4-19(5-3-1)23-15-21-24(16-30-23)31-17-25-27(21)35(18-32-25)20-6-7-22-26(14-20)37-28(33-22)29-8-9-34-10-12-36-13-11-34/h1-7,14-18H,8-13H2,(H,29,33)
InChIKeyWJOPLUBIUOVUKG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1ccc(cc1)c2cc3c(cn2)ncc4c3n(cn4)c5ccc6c(c5)sc(n6)NCCN7CCOCC7
CACTVS 3.385C(CN1CCOCC1)Nc2sc3cc(ccc3n2)n4cnc5cnc6cnc(cc6c45)c7ccccc7
ACDLabs 12.01C(CNc6nc5c(cc(n4cnc3cnc2c(cc(c1ccccc1)nc2)c34)cc5)s6)N7CCOCC7
FormulaC28 H25 N7 O S
NameN-[2-(morpholin-4-yl)ethyl]-6-(8-phenyl-1H-imidazo[4,5-c][1,7]naphthyridin-1-yl)-1,3-benzothiazol-2-amine
ChEMBLCHEMBL3899461
DrugBank
ZINCZINC000584904901
PDB chain5iu2 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5iu2 Discovery of Imidazoquinolines as a Novel Class of Potent, Selective, and in Vivo Efficacious Cancer Osaka Thyroid (COT) Kinase Inhibitors.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		W132 L134 F149 V152 A165 K167 M207 A209 G210 G213 E217 S257 V260 V269 D270
Binding residue
(residue number reindexed from 1)		W56 L58 F72 V75 A88 K90 M130 A132 G133 G136 E140 S180 V183 V192 D193
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.80,IC50=0.016uM
BindingDB: IC50=16nM
Enzymatic activity
Catalytic site (original residue number in PDB) D253 K255 N258 D270 T290
Catalytic site (residue number reindexed from 1) D176 K178 N181 D193 T213
Enzyme Commision number 2.7.11.25: mitogen-activated protein kinase kinase 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:5iu2, PDBe:5iu2, PDBj:5iu2
PDBsum5iu2
PubMed27502541
UniProtP41279|M3K8_HUMAN Mitogen-activated protein kinase kinase kinase 8 (Gene Name=MAP3K8)

[Back to BioLiP]