Structure of PDB 6hmh Chain A Binding Site BS04

Receptor Information

>6hmh Chain A (length=341) Species: 657309 (Bacteroides xylanisolvens XB1A)

GTELDYDTFCFYYDWYGSEAIDGQYRHWAHAIAPDPNNPGTIPGTQESIA
SNFYPQLGRYSSSDPNILTKHMDMFVMARTGVLALTWWNEQDETEAKRIG
LILDAADKKKIKVCFHLEPYPSRNVQNLRENIVKLITRYGNHPAFYRKDG
KPLFFIYDSYLIEPSEWEKLLSPGGSITIRNTAYDALMIGLWTSSPTVQR
PFILNAHFDGFYTYFAATGFTYGSTPTNWVSMQKWAKENGKIFIPSVGPG
YIDTRIRPWNGSVIRTRTDGQYYDAMYRKAIEAGVSAISITSFNEWHEGS
QIEPAVPYTSSEFTYLDYENREPDYYLTRTAYWVGKFRESK

Ligand information

• Ligand ID: GLC
• 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-DVKNGEFBSA-N
• SMILES:
  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
  CACTVS 3.341: OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
  ACDLabs 10.04: OC1C(O)C(OC(O)C1O)CO
• Formula: C6 H12 O6
• Name: alpha-D-glucopyranose;
  alpha-D-glucose;
  D-glucose;
  glucose
• ChEMBL: CHEMBL423707
• ZINC: ZINC000003861213
• PDB chain: 6hmh Chain A Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6hmh From 1,4-Disaccharide to 1,3-Glycosyl Carbasugar: Synthesis of a Bespoke Inhibitor of Family GH99 Endo-alpha-mannosidase.
• Resolution: 1.03 Å
• Binding residue (original residue number in PDB): H63 W126 R295 E333
• Binding residue (residue number reindexed from 1): H30 W88 R257 E295
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0004559 alpha-mannosidase activity
• GO:0016787 hydrolase activity
• GO:0016798 hydrolase activity, acting on glycosyl bonds

Cellular Component

• GO:0016020 membrane

External links

• PDB: RCSB:6hmh, PDBe:6hmh, PDBj:6hmh
• PDBsum: 6hmh
• PubMed: 30427198
• UniProt: D6D1V7