Structure of PDB 7fis Chain B Binding Site BS01

Receptor Information

>7fis Chain B (length=302) Species: 399726 (Thermoanaerobacter sp. X514)

MFRLTRLSNKPILSPIKEHEWEKEAVFNAAVIYEGNKFHLFYRASNNKFV
LNTEKPEEKYKFVSSIGYAVSEDGINFERFDKPVLVGEIPQEAWGVEDPR
ITKIDNKYYMLYTGFGGRDWLDFRICMVWSDDLKNWKGHRIVLDEPNKDA
ALLSEKINGKYVLFHRRMPDIWIAYSDDLVNWYNHKIIMSPKSHTWESKK
IGIAGPPIKREDGWLLIYHGVDNNNVYRLGVALLDLKDPSKVIARQKEPI
LEPELDWEINGLVPNVVFSCGAVEVNDMYYVYYGAADTHIGVAVIEKEKV
KF

Ligand information

• Ligand ID: M1P
• InChI: InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6-/m1/s1
• InChIKey: HXXFSFRBOHSIMQ-RWOPYEJCSA-N
• SMILES:
  CACTVS 3.341: OC[CH]1O[CH](O[P](O)(O)=O)[CH](O)[CH](O)[CH]1O
  CACTVS 3.341: OC[C@H]1O[C@H](O[P](O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O
  ACDLabs 10.04: O=P(OC1OC(C(O)C(O)C1O)CO)(O)O
  OpenEye OEToolkits 1.5.0: C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OP(=O)(O)O)O)O)O)O
  OpenEye OEToolkits 1.5.0: C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O
• Formula: C6 H13 O9 P
• Name: 1-O-phosphono-alpha-D-mannopyranose;
  ALPHA-D-MANNOSE 1-PHOSPHATE;
  1-O-phosphono-alpha-D-mannose;
  1-O-phosphono-D-mannose;
  1-O-phosphono-mannose
• ChEMBL: CHEMBL291890
• DrugBank: DB17678
• ZINC: ZINC000004095569
• PDB chain: 7fis Chain B Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7fis Structural investigation of a thermostable 1,2-beta-mannobiose phosphorylase from Thermoanaerobacter sp. X-514.
• Resolution: 2.19 Å
• Binding residue (original residue number in PDB): H194 N223
• Binding residue (residue number reindexed from 1): H194 N223
• Annotation score: 5

Enzymatic activity

• Enzyme Commision number: 2.4.1.339: beta-1,2-mannobiose phosphorylase.

Gene Ontology

Molecular Function

• GO:0016757 glycosyltransferase activity

Biological Process

• GO:0009298 GDP-mannose biosynthetic process

External links

• PDB: RCSB:7fis, PDBe:7fis, PDBj:7fis
• PDBsum: 7fis
• PubMed: 34587555
• UniProt: B0K2C3|BMBP_THEPX Beta-1,2-mannobiose phosphorylase (Gene Name=Teth514_1789)