Structure of PDB 4k9c Chain B Binding Site BS04

Receptor Information

>4k9c Chain B (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: 4k9c Chain B Residue 405

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4k9c CRYSTAL STRUCTURE OF probable sugar kinase protein from Rhizobium etli CFN 42 complexed with N-(HYDROXYMETHYL)BENZAMIDE and 4-METHYL-3,4-DIHYDRO-2H-1,4-BENZOXAZINE-7-CARBOXYLIC ACID
• Resolution: 1.5 Å
• Binding residue (original residue number in PDB): Y45 L84 P109 R112
• Binding residue (residue number reindexed from 1): Y47 L86 P111 R114
• 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:4k9c, PDBe:4k9c, PDBj:4k9c
• PDBsum: 4k9c
• UniProt: Q2KDX6