Structure of PDB 6n1b Chain A Binding Site BS02

Receptor Information

>6n1b Chain A (length=385) Species: 292800 (Flavonifractor plautii)

SALNKAPGYQDFPAYYSDSAHADDQVTHPDVVVLEEPWNGYRYWAVYTPN
VMRISIYENPSIVASSDGVHWVEPEGLSNPIEPQPPSTRYHNCDADMVYN
AEYDAMMAYWNWADDQGGGVGAEVRLRISYDGVHWGVPVTYDEMTRVWSK
PTSDAERQVADGEDDFITAIASPDRYDMLSPTIVYDDFRDVFILWANNTG
DVGYQNGQANFVEMRYSDDGITWGEPVRVNGFLGLDENGQQLAPWHQDVQ
YVPDLKEFVCISQCFAGRNPDGSVLHLTTSKDGVNWEQVGTKPLLSPGPD
GSWDDFQIYRSSFYYEPGSSAGDGTMRVWYSALQKDTNNKMVADSSGNLT
IQAKSEDDRIWRIGYAENSFVEMMRVLLDDPGYTT

Ligand information

• Ligand ID: GLA
• InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1
• InChIKey: WQZGKKKJIJFFOK-PHYPRBDBSA-N
• SMILES:
  CACTVS 3.341: OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
  OpenEye OEToolkits 1.5.0: C(C1C(C(C(C(O1)O)O)O)O)O
  OpenEye OEToolkits 1.5.0: C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O
  CACTVS 3.341: OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
  ACDLabs 10.04: OC1C(O)C(OC(O)C1O)CO
• Formula: C6 H12 O6
• Name: alpha-D-galactopyranose;
  alpha-D-galactose;
  D-galactose;
  galactose;
  ALPHA D-GALACTOSE
• ChEMBL: CHEMBL1233058
• ZINC: ZINC000000901155
• PDB chain: 6n1b Chain B Residue 3

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6n1b An enzymatic pathway in the human gut microbiome that converts A to universal O type blood.
• Resolution: 1.3 Å
• Binding residue (original residue number in PDB): H97 C99 Y182 G209 Y210 W251
• Binding residue (residue number reindexed from 1): H91 C93 Y176 G203 Y204 W245
• Annotation score: 4

External links

• PDB: RCSB:6n1b, PDBe:6n1b, PDBj:6n1b
• PDBsum: 6n1b
• PubMed: 31182795
• UniProt: G9YSP4