Structure of PDB 4aw0 Chain A Binding Site BS03

Receptor Information

>4aw0 Chain A (length=285) Species: 9606 (Homo sapiens)

RKKRPEDFKFGKILGEGSFSTVVLARELATSREYAIKILEKRHIIKENKV
PYVTRERDVMSRLDHPFFVKLYFTFQDDEKLYFGLSYAKNGELLKYIRKI
GSFDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQITDF
GTAKVLSPESKQARANSFVGTAQYVSPELLTEKSACKSSDLWALGCIIYQ
LVAGLPPFRAGNEGLIFAKIIKLEYDFPEKFFPKARDLVEKLLVLDATKR
LGCEEMEGYGPLKAHPFFESVTWENLHQQTPPKLT

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: 4aw0 Chain A Residue 850

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4aw0 Substrate-Selective Inhibition of Protein Kinase Pdk1 by Small Compounds that Bind to the Pif-Pocket Allosteric Docking Site.
• Resolution: 1.43 Å
• Binding residue (original residue number in PDB): N210 D223
• Binding residue (residue number reindexed from 1): N136 D149
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D205 K207 E209 N210 D223 T245
• Catalytic site (residue number reindexed from 1): D131 K133 E135 N136 D149 T171
• Enzyme Commision number: 2.7.11.1: non-specific serine/threonine protein 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:4aw0, PDBe:4aw0, PDBj:4aw0
• PDBsum: 4aw0
• PubMed: 22999883
• UniProt: O15530|PDPK1_HUMAN 3-phosphoinositide-dependent protein kinase 1 (Gene Name=PDPK1)