Structure of PDB 4dn5 Chain A Binding Site BS01

Receptor Information

>4dn5 Chain A (length=331) Species: 9606 (Homo sapiens)

SVEEYLVHALQGSVSSGQAHSLTSLAKTWAARGSRSREPSPKTEDNEGVL
LTEKLKPVDYEYREEVHWATHQLRLGRGSFGEVHRMEDKQTGFQCAVKKV
RLEVFRAEELMACAGLTSPRIVPLYGAVREGPWVNIFMELLEGGSLGQLV
KEQGCLPEDRALYYLGQALEGLEYLHSRRILHGDVKADNVLLSSDGSHAA
LCDFGHAVCLQIPGTETHMAPEVVLGRSCDAKVDVWSSCCMMLHMLNGCH
PWTQFFRGPLCLKIASEPPPVREIPPSCAPLTAQAIQEGLRKEPIHRVSA
AELGGKVNRALQQVGGLKSPWRGEYKEPRHP

Ligand information

• Ligand ID: MG
• InChI: InChI=1S/Mg/q+2
• InChIKey: JLVVSXFLKOJNIY-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Mg+2]
  CACTVS 3.341: [Mg++]
• Formula: Mg
• Name: MAGNESIUM ION
• DrugBank: DB01378
• PDB chain: 4dn5 Chain A Residue 1001

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4dn5 Structure of Nuclear Factor Kappa B-inducing kinase domain reveals a constitutively active conformation
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): N520 D534
• Binding residue (residue number reindexed from 1): N189 D203
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D515 K517 N520 D534 T559
• Catalytic site (residue number reindexed from 1): D184 K186 N189 D203 T215
• 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

External links

• PDB: RCSB:4dn5, PDBe:4dn5, PDBj:4dn5
• PDBsum: 4dn5
• PubMed: 22718757
• UniProt: Q99558|M3K14_HUMAN Mitogen-activated protein kinase kinase kinase 14 (Gene Name=MAP3K14)