Structure of PDB 4uak Chain A Binding Site BS02

Receptor Information

>4uak Chain A (length=404) Species: 9606 (Homo sapiens)

GGSSAKVRLKKLEQLLLDGPWRNESALSVETLLDVLVCLYTECSHSALRR
DKYVAEFLEWAKPFTQLVKEMQLHREDFEIIKVIGRGAFGEVAVVKMKNT
ERIYAMKILNKWEMLKRAETACFREERDVLVNGDCQWITALHYAFQDENH
LYLVMDYYVGGDLLTLLSKFEDKLPEDMARFYIGEMVLAIDSIHQLHYVH
RDIKPDNVLLDVNGHIRLADFGSCLKMNDDGTVQSSVAVGTPDYISPEIL
QAMEDGMGKYGPECDWWSLGVCMYEMLYGETPFYAESLVETYGKIMNHEE
RFQFPSHVTDVSEEAKDLIQRLICSRERRLGQNGIEDFKKHAFFEGLNWE
NIRNLEAPYIPDVSSPSDTSNFDSHTGFSGLHLPFIGFTFTTESCFSDRG
SLKS

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: 4uak Chain A Residue 503

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4uak A novel small-molecule MRCK inhibitor blocks cancer cell invasion.
• Resolution: 1.73 Å
• Binding residue (original residue number in PDB): N205 D218
• Binding residue (residue number reindexed from 1): N207 D220
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D200 K202 N205 D218 T239
• Catalytic site (residue number reindexed from 1): D202 K204 N207 D220 T241
• 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:4uak, PDBe:4uak, PDBj:4uak
• PDBsum: 4uak
• PubMed: 25288205
• UniProt: Q9Y5S2|MRCKB_HUMAN Serine/threonine-protein kinase MRCK beta (Gene Name=CDC42BPB)