Structure of PDB 8ohq Chain AAA Binding Site BS02

Receptor Information

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

KFKNSTYSRSSVDVLYTFANCSGLDLIFGLNALLRTADLQWNSSNAQLLL
DYCSSKGYNISWELGNEPNSFLKKADIFINGSQLGEDFIQLHKLLRKSTF
KNAKLYGPDVGQPRRKTAKMLKSFLKAGGEVIDSVTWHHYYLNGRTATRE
DFLNPDVLDIFISSVQKVFQVVESTRPGKKVWLGETSSAYGGGAPLLSDT
FAAGFMWLDKLGLSARMGIEVVMRQVFFGAGNYHLVDENFDPLPDYWLSL
LFKKLVGTKVLMASVQGSKRRKLRVYLHCTNTDNPRYKEGDLTLYAINLH
NVTKYLRLPYPFSNKQVDKYLLRPLGPHGLLSKSVQLNGLTLKMVDDQTL
PPLMEKPLRPGSSLGLPAFSYSFFVIRNAKVAACI

Ligand information

• Ligand ID: VGO
• InChI: InChI=1S/C6H11NO5/c8-4-3(5(9)10)1-7-2-6(4,11)12/h3-4,7-8,11-12H,1-2H2,(H,9,10)/t3-,4-/m0/s1
• InChIKey: VJJFPBNJYGLWRR-IMJSIDKUSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: C1C(C(C(CN1)(O)O)O)C(=O)O
  CACTVS 3.385: O[C@H]1[C@H](CNCC1(O)O)C(O)=O
  CACTVS 3.385: O[CH]1[CH](CNCC1(O)O)C(O)=O
  OpenEye OEToolkits 2.0.7: C1[C@@H]([C@@H](C(CN1)(O)O)O)C(=O)O
• Formula: C6 H11 N O5
• Name: (3~{S},4~{S})-4,5,5-tris(oxidanyl)piperidine-3-carboxylic acid
• PDB chain: 8ohq Chain AAA Residue 609

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): E225 E343 Y348 G349 G350 Q383 Y391
• Binding residue (residue number reindexed from 1): E67 E185 Y190 G191 G192 Q225 Y233
• Annotation score: 1

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)