Structure of PDB 4kah Chain A Binding Site BS02

Receptor Information

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

MTRFDVLTVGNAIVDIISRCNDQFLIDNQITKAAMNLIDAERAELLYSRM
GPALEASGGSAGNTAAGVANLGGKAAYFGNVAADQLGDIFTHDIRAQGVH
YQTKPKGAFPPTARSMIFVTEDGERSMNTYLGACVELGPEDVEADVVADA
KVTYFEGYLWDPPRAKEAILDCARIAHQHGREMSMTLSDSFCVDRYRGEF
LDLMRSGKVDIVFANRQEALSLYQTDDFEEALNRIAADCKIAAVTMSENG
AVILKGRERYYVNAIRIREVVDTTGAGDLFASGFLYGYTQGRSLEDCGKL
GCLAAGIVIQQIGPRPMTSLSEAAKQAGLI

Ligand information

• Ligand ID: BYZ
• InChI: InChI=1S/C3H3BrN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)
• InChIKey: WVGCPEDBFHEHEZ-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: c1c(cn[nH]1)Br
  CACTVS 3.370: Brc1c[nH]nc1
  ACDLabs 12.01: Brc1cnnc1
• Formula: C3 H3 Br N2
• Name: 4-bromo-1H-pyrazole
• ChEMBL: CHEMBL4440111
• ZINC: ZINC000000967315
• PDB chain: 4kah Chain A Residue 404

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4kah Crystal structure of probable sugar kinase protein from Rhizobium etli CFN 42 complexed with 4-bromo-1H-pyrazole
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): I14 Y45 L84
• Binding residue (residue number reindexed from 1): I16 Y47 L86
• 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:4kah, PDBe:4kah, PDBj:4kah
• PDBsum: 4kah
• UniProt: Q2KDX6