Structure of PDB 6b0j Chain A Binding Site BS02

Receptor Information

>6b0j Chain A (length=452) Species: 53246 (Pseudoalteromonas)

QKPNIILIVADDLGYADVGFNGSKDIITPNIDDLAKSGTSFSDAYVAHPF
SGPSRAALMTGRYPHKIGSQFNLPTRGSNVGVPTDAKFISKLLNENNYFT
GALGKWHMGDTPQHHPNKRGFDEYYGFLGGGHNYFPDQYQPQYKKQKAQG
LKNIFEYITPLEHNGKEVKETQYITDALSREAVNFVDKAVNKKHPFFLYL
AYNAPHTPLQAKDEDMAMFPNIKNKDRKTYAGMVYAVDRGVGKLVEALKK
NNQYDNTLIVFMSDNGGKLSKGANNFPLKAGKGSTQEGGFRVPMLFHWPK
HVPAGKRFSHPVSALDLYPTFAALAGAKVEENQHLDGTNMWPAFIKNENP
HKDEPIYALRHRKGYSDAAIRMNQWKALKVNQQPWQLFNIENDISEKHDV
SKSNKALLTDMVREMEKWSWDNQQPSWFHETTEGVNWRLDAMPRFDKTFK
TT

Ligand information

• Ligand ID: DGS
• InChI: InChI=1S/C6H10O8S/c7-3-2-1-12-4(3)5(6(8)13-2)14-15(9,10)11/h2-8H,1H2,(H,9,10,11)/t2-,3+,4+,5-,6+/m1/s1
• InChIKey: BBGPRYFPTZDJIZ-PHYPRBDBSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: C1[C@@H]2[C@@H]([C@H](O1)[C@H]([C@H](O2)O)OS(=O)(=O)O)O
  CACTVS 3.352: O[CH]1O[CH]2CO[CH]([CH]2O)[CH]1O[S](O)(=O)=O
  ACDLabs 11.02: O=S(=O)(O)OC1C2OCC(OC1O)C2O
  OpenEye OEToolkits 1.7.0: C1C2C(C(O1)C(C(O2)O)OS(=O)(=O)O)O
  CACTVS 3.352: O[C@H]1O[C@@H]2CO[C@@H]([C@H]2O)[C@H]1O[S](O)(=O)=O
• Formula: C6 H10 O8 S
• Name: 3,6-anhydro-2-O-sulfo-alpha-D-galactopyranose;
  3,6-ANHYDRO-D-GALACTOSE-2-SULFATE;
  3,6-anhydro-2-O-sulfo-alpha-D-galactose;
  3,6-anhydro-2-O-sulfo-D-galactose;
  3,6-anhydro-2-O-sulfo-galactose
• DrugBank: DB01981
• ZINC: ZINC000005851134
• PDB chain: 6b0j Chain D Residue 2

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6b0j The Molecular Basis of Polysaccharide Sulfatase Activity and a Nomenclature for Catalytic Subsites in this Class of Enzyme.
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): F77 K309 G310 R387 H456
• Binding residue (residue number reindexed from 1): F50 K282 G283 R360 H429
• Annotation score: 1

External links

• PDB: RCSB:6b0j, PDBe:6b0j, PDBj:6b0j
• PDBsum: 6b0j
• PubMed: 29681469