Structure of PDB 6s21 Chain B Binding Site BS01

Receptor Information

>6s21 Chain B (length=485) Species: 226186 (Bacteroides thetaiotaomicron VPI-5482)

HPNIIYVFPDQYRNQAMGFWNQEGFRDKVNFRGDPVHTPNIDTFARESMV
LTSAQSNCPLSSPHRGMLLTGMYPNRSGVPLNCNSTRPISSLRDDAECIG
DVFSKAGYDCAYFGKLHADFPTPNDPENPGQYVETQRPVWDAYTPKEQRH
GFNYWYSYGTFDEHKNPHYWDTDGKRHDPKEWSPLHESGKVVSYLKNEGN
VRDTKKPFFIMVGMNPPHSPYRSLNDCEEQDFNLYKDQPLDSLLIRPNVD
LNMKKAESVRYYFASVTGVDRAFGQILEALKQLGLDKNTVVIFASDHGET
MCSQRTDDPKNSPYSESMNIPFLVRFPGKIQPRVDDLLLSAPDIMPTVLG
LCGLGDSIPSEVQGRNFAPLFFDEKAEIVRPAGALYIQNLDGEKDKDGLV
QSYFPSSRGIKTARYTLALYIDRKTKQLKKSLLFDDVNDPYQLNNLPLDE
NKEVVEQLYREMGTMLKEIDDPWYTEKILSDRIPY

Ligand information

• Ligand ID: BDP
• InChI: InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6+/m0/s1
• InChIKey: AEMOLEFTQBMNLQ-QIUUJYRFSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: [C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)O)C(=O)O)O)O
  OpenEye OEToolkits 1.7.0: C1(C(C(OC(C1O)O)C(=O)O)O)O
  CACTVS 3.370: O[CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(O)=O
  ACDLabs 12.01: O=C(O)C1OC(O)C(O)C(O)C1O
  CACTVS 3.370: O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
• Formula: C6 H10 O7
• Name: beta-D-glucopyranuronic acid;
  beta-D-glucuronic acid;
  D-glucuronic acid;
  glucuronic acid
• ChEMBL: CHEMBL1159524
• DrugBank: DB03156
• ZINC: ZINC000004097543
• PDB chain: 6s21 Chain E Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6s21 Metabolism of multiple glycosaminoglycans by Bacteroides thetaiotaomicron is orchestrated by a versatile core genetic locus.
• Resolution: 2.8 Å
• Binding residue (original residue number in PDB): D185 P243
• Binding residue (residue number reindexed from 1): D162 P220
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.1.6.-

Gene Ontology

Molecular Function

• GO:0004065 arylsulfatase activity
• GO:0016787 hydrolase activity

External links

• PDB: RCSB:6s21, PDBe:6s21, PDBj:6s21
• PDBsum: 6s21
• PubMed: 32005816
• UniProt: Q8A2F6|ENDSF_BACTN Endo-4-O-sulfatase (Gene Name=BT_3349)