Structure of PDB 4k93 Chain A Binding Site BS02

Receptor Information

>4k93 Chain A (length=330) Species: 347834 (Rhizobium etli CFN 42)

MTRFDVLTVGNAIVDIISRCNDQFLIDNQITKAAMNLIDAERAELLYSRM
GPALEASGGSAGNTAAGVANLGGKAAYFGNVAADQLGDIFTHDIRAQGVH
YQTKPKGAFPPTARSMIFVTEDGERSMNTYLGACVELGPEDVEADVVADA
KVTYFEGYLWDPPRAKEAILDCARIAHQHGREMSMTLSDSFCVDRYRGEF
LDLMRSGKVDIVFANRQEALSLYQTDDFEEALNRIAADCKIAAVTMSENG
AVILKGRERYYVNAIRIREVVDTTGAGDLFASGFLYGYTQGRSLEDCGKL
GCLAAGIVIQQIGPRPMTSLSEAAKQAGLI

Ligand information

• Ligand ID: 1Q8
• InChI: InChI=1S/C8H9NO2/c10-6-9-8(11)7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11)
• InChIKey: UOUBPDZUBVJZOQ-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: c1ccc(cc1)C(=O)NCO
  ACDLabs 12.01: O=C(NCO)c1ccccc1
  CACTVS 3.370: OCNC(=O)c1ccccc1
• Formula: C8 H9 N O2
• Name: N-(hydroxymethyl)benzamide
• ZINC: ZINC000000236520
• PDB chain: 4k93 Chain A Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4k93 CRYSTAL STRUCTURE OF probable sugar kinase protein from Rhizobium etli CFN 42 complexed with N-(HYDROXYMETHYL)BENZAMIDE
• Resolution: 1.5 Å
• Binding residue (original residue number in PDB): S188 F189 D192 L218 S219 D224
• Binding residue (residue number reindexed from 1): S190 F191 D194 L220 S221 D226
• 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:4k93, PDBe:4k93, PDBj:4k93
• PDBsum: 4k93
• UniProt: Q2KDX6