Structure of PDB 8ohq Chain AAA Binding Site BS01

Receptor Information

>8ohq Chain AAA (length=385) Species: 9606 (Homo sapiens)

KFKNSTYSRSSVDVLYTFANCSGLDLIFGLNALLRTADLQWNSSNAQLLL
DYCSSKGYNISWELGNEPNSFLKKADIFINGSQLGEDFIQLHKLLRKSTF
KNAKLYGPDVGQPRRKTAKMLKSFLKAGGEVIDSVTWHHYYLNGRTATRE
DFLNPDVLDIFISSVQKVFQVVESTRPGKKVWLGETSSAYGGGAPLLSDT
FAAGFMWLDKLGLSARMGIEVVMRQVFFGAGNYHLVDENFDPLPDYWLSL
LFKKLVGTKVLMASVQGSKRRKLRVYLHCTNTDNPRYKEGDLTLYAINLH
NVTKYLRLPYPFSNKQVDKYLLRPLGPHGLLSKSVQLNGLTLKMVDDQTL
PPLMEKPLRPGSSLGLPAFSYSFFVIRNAKVAACI

Ligand information

• Ligand ID: FUC
• InChI: InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1
• InChIKey: SHZGCJCMOBCMKK-SXUWKVJYSA-N
• SMILES:
  CACTVS 3.341: C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O
  ACDLabs 10.04: OC1C(O)C(OC(O)C1O)C
  OpenEye OEToolkits 1.5.0: CC1C(C(C(C(O1)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
  CACTVS 3.341: C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
• Formula: C6 H12 O5
• Name: alpha-L-fucopyranose;
  alpha-L-fucose;
  6-deoxy-alpha-L-galactopyranose;
  L-fucose;
  fucose
• ChEMBL: CHEMBL1232862
• DrugBank: DB04473
• ZINC: ZINC000001532814
• PDB chain: 8ohq Chain AeA Residue 2

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8ohq Molecular Basis for Inhibition of Heparanases and beta-Glucuronidases by Siastatin B.
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): H458 K462
• Binding residue (residue number reindexed from 1): H300 K304
• Annotation score: 4

Enzymatic activity

• Enzyme Commision number: 3.2.1.166: heparanase.

Gene Ontology

Molecular Function

• GO:0016798 hydrolase activity, acting on glycosyl bonds

Cellular Component

• GO:0016020 membrane

External links

• PDB: RCSB:8ohq, PDBe:8ohq, PDBj:8ohq
• PDBsum: 8ohq
• PubMed: 38118176
• UniProt: Q9Y251|HPSE_HUMAN Heparanase (Gene Name=HPSE)