Structure of PDB 4g3f Chain A Binding Site BS01

Receptor Information
>4g3f Chain A (length=312) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGSVSSGQAHSLASLAKTWSGPETEDNEGVLLTEKLKPVDYEYREEVHWM
THQPRVGRGSFGEVHRMKDKQTGFQCAVKKVRLEVFRVEELVACAGLSSP
RIVPLYGAVREGPWVNIFMELLEGGSLGQLIKQMGCLPEDRALYYLGQAL
EGLEYLHTRRILHGDVKADNVLLSSDGSRAALCDFGHALCLDYIPGTETH
MAPEVVMGKPCDAKVDIWSSCCMMLHMLNGCHPWTQYFRGPLCLKIASEP
PPIREIPPSCAPLTAQAIQEGLRKEPVHRASAMELRRKVGKALQEVGGLK
SPWKGEYKEPRG
Ligand information
Ligand ID0WB
InChIInChI=1S/C16H10FN3OS/c17-12-4-5-15(21)13(7-12)19-16-20-14(9-22-16)11-3-1-2-10(6-11)8-18/h1-7,9,21H,(H,19,20)
InChIKeyWLSORBAAVBPTGJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Oc1ccc(F)cc1Nc2scc(n2)c3cccc(c3)C#N
ACDLabs 12.01N#Cc3cccc(c1nc(sc1)Nc2c(O)ccc(F)c2)c3
OpenEye OEToolkits 1.7.6c1cc(cc(c1)c2csc(n2)Nc3cc(ccc3O)F)C#N
FormulaC16 H10 F N3 O S
Name3-{2-[(5-fluoro-2-hydroxyphenyl)amino]-1,3-thiazol-4-yl}benzonitrile
ChEMBL
DrugBank
ZINCZINC000095920706
PDB chain4g3f Chain A Residue 701 [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]
PDB4g3f The crystal structure of the catalytic domain of the NF-kappaB inducing kinase reveals a narrow but flexible active site.
Resolution1.642 Å
Binding residue
(original residue number in PDB)		V408 V416 A429 V430 K431 E442 I469 M471 L473 L524 C535 D536
Binding residue
(residue number reindexed from 1)		V56 V64 A77 V78 K79 E90 I117 M119 L121 L172 C183 D184
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.36,Ki=4.4nM
Enzymatic activity
Catalytic site (original residue number in PDB) D517 K519 N522 D536 T561
Catalytic site (residue number reindexed from 1) D165 K167 N170 D184 T197
Enzyme Commision number 2.7.11.25: mitogen-activated protein kinase kinase kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine 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:4g3f, PDBe:4g3f, PDBj:4g3f
PDBsum4g3f
PubMed22921830
UniProtQ9WUL6|M3K14_MOUSE Mitogen-activated protein kinase kinase kinase 14 (Gene Name=Map3k14)

[Back to BioLiP]