Structure of PDB 4k8k Chain A Binding Site BS03

Receptor Information

>4k8k Chain A (length=331) Species: 347834 (Rhizobium etli CFN 42)

SMTRFDVLTVGNAIVDIISRCNDQFLIDNQITKAAMNLIDAERAELLYSR
MGPALEASGGSAGNTAAGVANLGGKAAYFGNVAADQLGDIFTHDIRAQGV
HYQTKPKGAFPPTARSMIFVTEDGERSMNTYLGACVELGPEDVEADVVAD
AKVTYFEGYLWDPPRAKEAILDCARIAHQHGREMSMTLSDSFCVDRYRGE
FLDLMRSGKVDIVFANRQEALSLYQTDDFEEALNRIAADCKIAAVTMSEN
GAVILKGRERYYVNAIRIREVVDTTGAGDLFASGFLYGYTQGRSLEDCGK
LGCLAAGIVIQQIGPRPMTSLSEAAKQAGLI

Ligand information

• Ligand ID: 1PK
• InChI: InChI=1S/C11H9N3/c12-11-13-8-5-1-3-7-4-2-6-9(14-11)10(7)8/h1-6H,(H3,12,13,14)
• InChIKey: UNDUSVBXIVZGOQ-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.370: NC1=Nc2cccc3cccc(N1)c23
  ACDLabs 12.01: N=3c2cccc1cccc(c12)NC=3N
  OpenEye OEToolkits 1.7.6: c1cc2cccc3c2c(c1)NC(=N3)N
• Formula: C11 H9 N3
• Name: 1H-perimidin-2-amine
• ChEMBL: CHEMBL311074
• ZINC: ZINC000016978457
• PDB chain: 4k8k Chain A Residue 403

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4k8k Crystal structure of probable sugar kinase protein from Rhizobium etli CFN 42 complexed with 1-(4-methoxyphenyl)-1-cyclopropane and 2-aminoperimidine
• Resolution: 1.5 Å
• Binding residue (original residue number in PDB): A81 D82 D86
• Binding residue (residue number reindexed from 1): A84 D85 D89
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): R123 G273 A274 G275 D276
• Catalytic site (residue number reindexed from 1): R126 G276 A277 G278 D279

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:4k8k, PDBe:4k8k, PDBj:4k8k
• PDBsum: 4k8k
• UniProt: Q2KDX6