Structure of PDB 4kad Chain B Binding Site BS02

Receptor Information

>4kad Chain B (length=330) Species: 347834 (Rhizobium etli CFN 42)

MTRFDVLTVGNAIVDIISRCNDQFLIDNQITKAAMNLIDAERAELLYSRM
GPALEASGGSAGNTAAGVANLGGKAAYFGNVAADQLGDIFTHDIRAQGVH
YQTKPKGAFPPTARSMIFVTEDGERSMNTYLGACVELGPEDVEADVVADA
KVTYFEGYLWDPPRAKEAILDCARIAHQHGREMSMTLSDSFCVDRYRGEF
LDLMRSGKVDIVFANRQEALSLYQTDDFEEALNRIAADCKIAAVTMSENG
AVILKGRERYYVNAIRIREVVDTTGAGDLFASGFLYGYTQGRSLEDCGKL
GCLAAGIVIQQIGPRPMTSLSEAAKQAGLI

Ligand information

• Ligand ID: 1QB
• InChI: InChI=1S/C11H13NO/c1-8(13)12-11-6-5-9-3-2-4-10(9)7-11/h2-3,6H,4-5,7H2,1H3,(H,12,13)
• InChIKey: KSMIDXVYBNGOED-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.370: CC(=O)NC1=CCC2=C(CC=C2)C1
  OpenEye OEToolkits 1.7.6: CC(=O)NC1=CCC2=C(C1)CC=C2
  ACDLabs 12.01: O=C(NC2=CCC=1C=CCC=1C2)C
• Formula: C11 H13 N O
• Name: N-(4,7-dihydro-1H-inden-6-yl)acetamide
• ZINC: ZINC000095920953
• PDB chain: 4kad Chain B Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4kad Crystal structure of probable sugar kinase protein from Rhizobium etli CFN 42 complexed with N1-(2.3-dihydro-1H-inden-5-yl)acetam
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): S245 E246 G248 A303 I307
• Binding residue (residue number reindexed from 1): S247 E248 G250 A305 I309
• 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:4kad, PDBe:4kad, PDBj:4kad
• PDBsum: 4kad
• UniProt: Q2KDX6