Structure of PDB 4y85 Chain A Binding Site BS01

Receptor Information
>4y85 Chain A (length=307) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSSVRYGTVEDLLAFANHISNTPQESGILLNMVITPQNGRYQIDSDVLLI
PWKLTYRNIFIPRGAFGKVYLAQDIKTKKRMACKLIPVDQFKPSDVEIQA
CFRHENIAELYGAVLWGETVHLFMEAGEGGSVLEKLESCGPMREFEIIWV
TKHVLKGLDFLHSKKVIHHDIKPSNIVFMSTKAVLVDFGLSVQMTEDVYF
PKDLRGTEIYMSPEVILCRGHSTKADIYSLGATLIHMQTGTPPWVKRYPR
SAYPSYLYIIHKQAPPLEDIADDCSPGMRELIEASLERNPNHRPRAADLL
KHEALNP
Ligand information
Ligand ID499
InChIInChI=1S/C17H12N6O/c18-17-23-22-16(24-17)13-8-21-15-11(13)5-9(6-20-15)12-7-19-14-4-2-1-3-10(12)14/h1-8,19H,(H2,18,23)(H,20,21)
InChIKeyUQPVGCWCXPFUTD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n1nc(oc1c4cnc5ncc(c3c2ccccc2nc3)cc45)N
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c(c[nH]2)c3cc4c(c[nH]c4nc3)c5nnc(o5)N
CACTVS 3.385Nc1oc(nn1)c2c[nH]c3ncc(cc23)c4c[nH]c5ccccc45
FormulaC17 H12 N6 O
Name5-[5-(1H-indol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazol-2-amine
ChEMBL
DrugBank
ZINCZINC000263621102
PDB chain4y85 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

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PDB4y85 The Crystal Structure of Cancer Osaka Thyroid Kinase Reveals an Unexpected Kinase Domain Fold.
Resolution2.33 Å
Binding residue
(original residue number in PDB)		W132 F143 P145 V152 A165 K167 E208 G210 G213 S214 E217 V260 V269 D270
Binding residue
(residue number reindexed from 1)		W52 F60 P62 V69 A82 K84 E125 G127 G130 S131 E134 V177 V186 D187
Annotation score1
Binding affinityMOAD: ic50=13nM
PDBbind-CN: -logKd/Ki=7.89,IC50=13nM
Enzymatic activity
Catalytic site (original residue number in PDB) D253 K255 N258 D270 T290
Catalytic site (residue number reindexed from 1) D170 K172 N175 D187 T207
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:4y85, PDBe:4y85, PDBj:4y85
PDBsum4y85
PubMed25918157
UniProtP41279|M3K8_HUMAN Mitogen-activated protein kinase kinase kinase 8 (Gene Name=MAP3K8)

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