Structure of PDB 4y83 Chain B Binding Site BS01

Receptor Information
>4y83 Chain B (length=302) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSSVRYGTVEDLLAFANHISPQESGILLNMVITPQNGRYQIDSDVLLIPW
KLTYRNIGSDFIPRFGKVYLAQDIKTKKRMACKLIPVDQFKPSDVEIQAC
FRHENIAELYGAVLWGETVHLFMEAGEGGSVLEKLESCGPMREFEIIWVT
KHVLKGLDFLHSKKVIHHDIKPSNIVFMSTKAVLVDFGLSVQMTEDVYFP
KDLRGTEIYMSPEVILCRGHSTKADIYSLGATLIHMQTGTPPWVKRYPPS
YLYIIHKQAPPLEDIADDCSPGMRELIEASLERNPNHRPRAADLLKHEAL
NP
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 B 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 A165 K167 M207 G210 G213 S214 E217 V260 V269
Binding residue
(residue number reindexed from 1)		W50 I62 R64 A81 K83 M123 G126 G129 S130 E133 V176 V185
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D253 K255 N258 D270 T290
Catalytic site (residue number reindexed from 1) D169 K171 N174 D186 T206
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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