Structure of PDB 4kal Chain A Binding Site BS02

Receptor Information

>4kal Chain A (length=330) Species: 347834 (Rhizobium etli CFN 42)

MTRFDVLTVGNAIVDIISRCNDQFLIDNQITKAAMNLIDAERAELLYSRM
GPALEASGGSAGNTAAGVANLGGKAAYFGNVAADQLGDIFTHDIRAQGVH
YQTKPKGAFPPTARSMIFVTEDGERSMNTYLGACVELGPEDVEADVVADA
KVTYFEGYLWDPPRAKEAILDCARIAHQHGREMSMTLSDSFCVDRYRGEF
LDLMRSGKVDIVFANRQEALSLYQTDDFEEALNRIAADCKIAAVTMSENG
AVILKGRERYYVNAIRIREVVDTTGAGDLFASGFLYGYTQGRSLEDCGKL
GCLAAGIVIQQIGPRPMTSLSEAAKQAGLI

Ligand information

• Ligand ID: Q3C
• InChI: InChI=1S/C10H7NO2/c12-10(13)8-5-7-3-1-2-4-9(7)11-6-8/h1-6H,(H,12,13)
• InChIKey: DJXNJVFEFSWHLY-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: O=C(O)c1cc2ccccc2nc1
  OpenEye OEToolkits 1.7.6: c1ccc2c(c1)cc(cn2)C(=O)O
  CACTVS 3.370: OC(=O)c1cnc2ccccc2c1
• Formula: C10 H7 N O2
• Name: quinoline-3-carboxylic acid
• ChEMBL: CHEMBL275098
• ZINC: ZINC000000265642
• PDB chain: 4kal Chain A Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4kal Crystal structure of probable sugar kinase protein from Rhizobium etli CFN 42 complexed with quinoline-3-carboxylic acid
• Resolution: 1.5 Å
• Binding residue (original residue number in PDB): S188 F189 D192 S219 Q222
• Binding residue (residue number reindexed from 1): S190 F191 D194 S221 Q224
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): R123 G273 A274 G275 D276
• Catalytic site (residue number reindexed from 1): R125 G275 A276 G277 D278

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0016301 kinase activity
• GO:0016772 transferase activity, transferring phosphorus-containing groups

Biological Process

• GO:0016310 phosphorylation

External links

• PDB: RCSB:4kal, PDBe:4kal, PDBj:4kal
• PDBsum: 4kal
• UniProt: Q2KDX6