Structure of PDB 4kbe Chain A Binding Site BS02

Receptor Information

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

MTRFDVLTVGNAIVDIISRCNDQFLIDNQITKAAMNLIDAERAELLYSRM
GPALEASGGSAGNTAAGVANLGGKAAYFGNVAADQLGDIFTHDIRAQGVH
YQTKPKGAFPPTARSMIFVTEDGERSMNTYLGACVELGPEDVEADVVADA
KVTYFEGYLWDPPRAKEAILDCARIAHQHGREMSMTLSDSFCVDRYRGEF
LDLMRSGKVDIVFANRQEALSLYQTDDFEEALNRIAADCKIAAVTMSENG
AVILKGRERYYVNAIRIREVVDTTGAGDLFASGFLYGYTQGRSLEDCGKL
GCLAAGIVIQQIGPRPMTSLSEAAKQAGLI

Ligand information

• Ligand ID: BZE
• InChI: InChI=1S/C9H9N5/c10-8-12-7(13-9(11)14-8)6-4-2-1-3-5-6/h1-5H,(H4,10,11,12,13,14)
• InChIKey: GZVHEAJQGPRDLQ-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: c1ccc(cc1)c2nc(nc(n2)N)N
  CACTVS 3.370: Nc1nc(N)nc(n1)c2ccccc2
  ACDLabs 12.01: n1c(nc(nc1c2ccccc2)N)N
• Formula: C9 H9 N5
• Name: 6-phenyl-1,3,5-triazine-2,4-diamine;
  BENZOGUANAMINE
• ChEMBL: CHEMBL337319
• ZINC: ZINC000004428660
• PDB chain: 4kbe Chain A Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4kbe Crystal structure of probable sugar kinase protein from Rhizobium etli CFN 42 complexed with benzoguanamine
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): I15 S16 R17 P50 A51 L52
• Binding residue (residue number reindexed from 1): I17 S18 R19 P52 A53 L54
• 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:4kbe, PDBe:4kbe, PDBj:4kbe
• PDBsum: 4kbe
• UniProt: Q2KDX6