Structure of PDB 4k9i Chain A Binding Site BS02

Receptor Information

>4k9i Chain A (length=330) Species: 347834 (Rhizobium etli CFN 42)

MTRFDVLTVGNAIVDIISRCNDQFLIDNQITKAAMNLIDAERAELLYSRM
GPALEASGGSAGNTAAGVANLGGKAAYFGNVAADQLGDIFTHDIRAQGVH
YQTKPKGAFPPTARSMIFVTEDGERSMNTYLGACVELGPEDVEADVVADA
KVTYFEGYLWDPPRAKEAILDCARIAHQHGREMSMTLSDSFCVDRYRGEF
LDLMRSGKVDIVFANRQEALSLYQTDDFEEALNRIAADCKIAAVTMSENG
AVILKGRERYYVNAIRIREVVDTTGAGDLFASGFLYGYTQGRSLEDCGKL
GCLAAGIVIQQIGPRPMTSLSEAAKQAGLI

Ligand information

• Ligand ID: NRH
• InChI: InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H
• InChIKey: AIFRHYZBTHREPW-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: n3ccc2c1c(cccc1)nc2c3
  OpenEye OEToolkits 1.7.6: c1ccc2c(c1)c3ccncc3[nH]2
  CACTVS 3.370: [nH]1c2ccccc2c3ccncc13
• Formula: C11 H8 N2
• Name: Norharmane;
  9H-beta-carboline
• ChEMBL: CHEMBL275224
• ZINC: ZINC000000066039
• PDB chain: 4k9i Chain A Residue 404

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4k9i CRYSTAL STRUCTURE OF probable sugar kinase protein from Rhizobium etli CFN 42 complexed with Norharmane
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): S188 F189 D192 Q222
• Binding residue (residue number reindexed from 1): S190 F191 D194 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:4k9i, PDBe:4k9i, PDBj:4k9i
• PDBsum: 4k9i
• UniProt: Q2KDX6