Structure of PDB 4y83 Chain A Binding Site BS01

Receptor Information
>4y83 Chain A (length=299) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSSVRYGTVEDLLAFANHRPQESGILLNMVITPQNGRYQIDSDVLLIPWK
LTYRNIGSDFIPRGAFGKVYLAQDIKTKKRMACKLIPVDQFKPSDVEIQA
CFRHENIAELYGAVLWGETVHLFMEAGEGGSVLEKLESCGPMREFEIIWV
TKHVLKGLDFLHSKKVIHHDIKPSNIVFMSTKAVLVDFGLSVQMTEDVYF
PKDLRGTEIYMSPEVILCRGHSTKADIYSLGATLIHMQTGTPPWVKRYYL
YIIHKQAPPLEDIADDCSPGMRELIEASLERNPNHRPRAADLLKHEALN
Ligand information
Ligand ID49B
InChIInChI=1S/C16H11N5OS/c17-14-12(15-20-21-16(23)22-15)6-11(8-19-14)10-5-9-3-1-2-4-13(9)18-7-10/h1-8H,(H2,17,19)(H,21,23)
InChIKeyBIPBSLWNCVJIOQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ncc(cc1C2=NNC(=S)O2)c3cnc4ccccc4c3
ACDLabs 12.01S=C1OC(=NN1)c4c(ncc(c2cc3ccccc3nc2)c4)N
OpenEye OEToolkits 1.9.2c1ccc2c(c1)cc(cn2)c3cc(c(nc3)N)C4=NNC(=S)O4
FormulaC16 H11 N5 O S
Name5-[2-amino-5-(quinolin-3-yl)pyridin-3-yl]-1,3,4-oxadiazole-2(3H)-thione
ChEMBL
DrugBank
ZINCZINC000230458382
PDB chain4y83 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4y83 The Crystal Structure of Cancer Osaka Thyroid Kinase Reveals an Unexpected Kinase Domain Fold.
Resolution2.89 Å
Binding residue
(original residue number in PDB)		W132 I144 R146 V152 A165 K167 M207 G210 G213 S214 E217 V260 D270
Binding residue
(residue number reindexed from 1)		W49 I61 R63 V69 A82 K84 M124 G127 G130 S131 E134 V177 D187
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.77,IC50=17nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4y83, PDBe:4y83, PDBj:4y83
PDBsum4y83
PubMed25918157
UniProtP41279|M3K8_HUMAN Mitogen-activated protein kinase kinase kinase 8 (Gene Name=MAP3K8)

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