Structure of PDB 6tpa Chain A Binding Site BS03

Receptor Information

>6tpa Chain A (length=336) Species: 9606 (Homo sapiens)

SKMDYDFKVKLSSERERVEDLFEYEGCKVGRGTYGHVYKAKRKDGKDDKD
YALKQIEGTGISMSACREIALLRELKHPNVISLQKVFLSHADRKVWLLFD
YAEHDLWHIIKFHRASKKPVQLPRGMVKSLLYQILDGIHYLHANWVLHRD
LKPANILVMGEGPERGRVKIADMGFARLTFWYRAPELLLGARHYTKAIDI
WAIGCIFAELLTSEPIFHCRQNPYHHDQLDRIFNVMGFPADKDWEDIKKM
PEHSTLMKDFRRNTYTNCSLIKYMEKHKVKPDSKAFHLLQKLLTMDPIKR
ITSEQAMQDPYFLEDPLPTSDVFAGCQIPYPKREFL

Ligand information

• Ligand ID: NZ5
• InChI: InChI=1S/C4H10O2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3/t4-/m1/s1
• InChIKey: BMRWNKZVCUKKSR-SCSAIBSYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CC[C@H](CO)O
  CACTVS 3.385: CC[CH](O)CO
  CACTVS 3.385: CC[C@@H](O)CO
  OpenEye OEToolkits 2.0.7: CCC(CO)O
• Formula: C4 H10 O2
• Name: (2~{R})-butane-1,2-diol
• ZINC: ZINC000002034660
• PDB chain: 6tpa Chain A Residue 507

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6tpa Pyrido[2,3-b][1,5]benzoxazepin-5(6H)-one derivatives as CDK8 inhibitors.
• Resolution: 2.8 Å
• Binding residue (original residue number in PDB): R125 A308 Y334
• Binding residue (residue number reindexed from 1): R124 A285 Y311
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D151 K153 N156 D173 T196
• Catalytic site (residue number reindexed from 1): D150 K152 N155 D172 T179
• Enzyme Commision number: 2.7.11.22: cyclin-dependent kinase.
  2.7.11.23: [RNA-polymerase]-subunit kinase.

Gene Ontology

Molecular Function

• GO:0004672 protein kinase activity
• GO:0005524 ATP binding

Biological Process

• GO:0006468 protein phosphorylation

External links

• PDB: RCSB:6tpa, PDBe:6tpa, PDBj:6tpa
• PDBsum: 6tpa
• PubMed: 32599324
• UniProt: P49336|CDK8_HUMAN Cyclin-dependent kinase 8 (Gene Name=CDK8)