Structure of PDB 5iu2 Chain B Binding Site BS01

Receptor Information
>5iu2 Chain B (length=313) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSSVRYGTVEDLLAFANHISNHFYGQRPQESGILLNMVITPQNGRYQIDS
DVLLIPWKLTYRNGSDFIPRGAFGKVYLAQDIKTKKRMACKLIPVDQFKP
SDVEIQACFRHENIAELYGAVLWGETVHLFMEAGEGGSVLEKLESCGPMR
EFEIIWVTKHVLKGLDFLHSKKVIHHDIKPSNIVFMSTKAVLVDFGLSVQ
MTEDVYFPKDLRGTEIYMSPEVILCRGHSTKADIYSLGATLIHMQTGTPP
WVKRYPRSAYPSYLYIIHKQAPPLEDIADDCSPGMRELIEASLERNPNHR
PRAADLLKHEALN
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 B Residue 401 [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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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 G150 V152 A165 K167 M207 A209 G210 G213 E217 S257 V260 V269 D270
Binding residue
(residue number reindexed from 1)		W57 L59 G74 V76 A89 K91 M131 A133 G134 G137 E141 S181 V184 V193 D194
Annotation score1
Binding affinityBindingDB: IC50=16nM
Enzymatic activity
Catalytic site (original residue number in PDB) D253 K255 N258 D270 T290
Catalytic site (residue number reindexed from 1) D177 K179 N182 D194 T214
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

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Molecular Function
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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)

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