Structure of PDB 8q1d Chain A Binding Site BS01

Receptor Information

>8q1d Chain A (length=221) Species: 272623 (Lactococcus lactis subsp. lactis Il1403)

MFKAVLFDLNGVITDTAEYHFRAWKALAEEIGINGVDRQFNEQLKGVSRE
DSLQKILDLADKKVSAEEFKELAKRKNDNYVKMIQDVSPADVYPGILQLL
KDLRSNKIKIALASASKNGPFLLERMNLTGYFDAIADPAEVAASKPAPDI
FIAAAHAVGVAPSESIGLEDSQAGIQAIKDSGALPIGVGRPEDLGDDIVI
VPDTSHYTLEFLKEVWLQKQK

Ligand information

• Ligand ID: FBP
• InChI: InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6-/m1/s1
• InChIKey: RNBGYGVWRKECFJ-ARQDHWQXSA-N
• SMILES:
  CACTVS 3.341: O[C@H]1[C@H](O)[C@@](O)(CO[P](O)(O)=O)O[C@@H]1CO[P](O)(O)=O
  CACTVS 3.341: O[CH]1[CH](O)[C](O)(CO[P](O)(O)=O)O[CH]1CO[P](O)(O)=O
  ACDLabs 10.04: O=P(O)(O)OCC1OC(O)(COP(=O)(O)O)C(O)C1O
  OpenEye OEToolkits 1.5.0: C(C1C(C(C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O
  OpenEye OEToolkits 1.5.0: C([C@@H]1[C@H]([C@@H]([C@](O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O
• Formula: C6 H14 O12 P2
• Name: 1,6-di-O-phosphono-beta-D-fructofuranose;
  BETA-FRUCTOSE-1,6-DIPHOSPHATE;
  FRUCTOSE-1,6-BISPHOSPHATE;
  1,6-di-O-phosphono-beta-D-fructose;
  1,6-di-O-phosphono-D-fructose;
  1,6-di-O-phosphono-fructose
• ChEMBL: CHEMBL97893
• DrugBank: DB04551
• ZINC: ZINC000004096694
• PDB chain: 8q1d Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8q1d Peri active site catalysis of proline isomerisation is the molecular basis of allomorphy in beta-phosphoglucomutase.
• Resolution: 1.75 Å
• Binding residue (original residue number in PDB): D8 L9 N10 K45 V47 S48 R49 S114 A115 S116 K117
• Binding residue (residue number reindexed from 1): D8 L9 N10 K45 V47 S48 R49 S114 A115 S116 K117
• Annotation score: 2

External links

• PDB: RCSB:8q1d, PDBe:8q1d, PDBj:8q1d
• PDBsum: 8q1d
• PubMed: 39068257
• UniProt: P71447|PGMB_LACLA Beta-phosphoglucomutase (Gene Name=pgmB)