Structure of PDB 1kob Chain A Binding Site BS01

Receptor Information

>1kob Chain A (length=352) Species: 6500 (Aplysia californica)

INDYDKFYEDIWKKYVPQPVEVKQGSVYDYYDILEELGSGAFGVVHRCVE
KATGRVFVAKFINTPYPLDKYTVKNEISIMNQLHHPKLINLHDAFEDKYE
MVLILEFLSGGELFDRIAAEDYKMSEAEVINYMRQACEGLKHMHEHSIVH
LDIKPENIMCETKKASSVKIIDFGLATKLNPDEIVKVTTATAEFAAPEIV
DREPVGFYTDMWAIGVLGYVLLSGLSPFAGEDDLETLQNVKRCDWEFDED
AFSSVSPEAKDFIKNLLQKEPRKRLTVHDALEHPWLKGDHSNLTSRIPSS
RYNKIRQKIKEKYADWPAPQPAIGRIANFSSLRKHRPQEYQIYDSYFDRK
EA

Ligand information

• Ligand ID: VAL
• InChI: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
• InChIKey: KZSNJWFQEVHDMF-BYPYZUCNSA-N
• SMILES:
  ACDLabs 10.04: O=C(O)C(N)C(C)C
  OpenEye OEToolkits 1.5.0: CC(C)C(C(=O)O)N
  OpenEye OEToolkits 1.5.0: CC(C)[C@@H](C(=O)O)N
  CACTVS 3.341: CC(C)[C@H](N)C(O)=O
  CACTVS 3.341: CC(C)[CH](N)C(O)=O
• Formula: C5 H11 N O2
• Name: VALINE
• ChEMBL: CHEMBL43068
• DrugBank: DB00161
• ZINC: ZINC000000895099
• PDB chain: 1kob Chain A Residue 388

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1kob Giant protein kinases: domain interactions and structural basis of autoregulation.
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): L201 E373 A374
• Binding residue (residue number reindexed from 1): L179 E351 A352
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): D174 K176 N179 D194 T213
• Catalytic site (residue number reindexed from 1): D152 K154 N157 D172 T191

Gene Ontology

Molecular Function

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

Biological Process

• GO:0006468 protein phosphorylation

External links

• PDB: RCSB:1kob, PDBe:1kob, PDBj:1kob
• PDBsum: 1kob
• PubMed: 9003756
• UniProt: Q16980