Structure of PDB 8ohr Chain AAA Binding Site BS01

Receptor Information

>8ohr Chain AAA (length=383) Species: 9606 (Homo sapiens)

KNSTYSRSSVDVLYTFANCSGLDLIFGLNALLRTADLQWNSSNAQLLLDY
CSSKGYNISWELGNEPNSFLKKADIFINGSQLGEDFIQLHKLLRKSTFKN
AKLYGPDVGQPRRKTAKMLKSFLKAGGEVIDSVTWHHYYLNGRTATREDF
LNPDVLDIFISSVQKVFQVVESTRPGKKVWLGETSSAYGGGAPLLSDTFA
AGFMWLDKLGLSARMGIEVVMRQVFFGAGNYHLVDENFDPLPDYWLSLLF
KKLVGTKVLMASVQGSKRRKLRVYLHCTNTDNPRYKEGDLTLYAINLHNV
TKYLRLPYPFSNKQVDKYLLRPLGPHGLLSKSVQLNGLTLKMVDDQTLPP
LMEKPLRPGSSLGLPAFSYSFFVIRNAKVAACI

Ligand information

• Ligand ID: VP5
• 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-IUYQGCFVSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: C1C(C(C(CN1)(O)O)O)C(=O)O
  OpenEye OEToolkits 2.0.7: C1[C@@H]([C@H](C(CN1)(O)O)O)C(=O)O
  CACTVS 3.385: O[CH]1[CH](CNCC1(O)O)C(O)=O
  CACTVS 3.385: O[C@@H]1[C@H](CNCC1(O)O)C(O)=O
• Formula: C6 H11 N O5
• Name: (3~{S},4~{R})-4,5,5-tris(oxidanyl)piperidine-3-carboxylic acid
• PDB chain: 8ohr Chain AAA Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8ohr Molecular Basis for Inhibition of Heparanases and beta-Glucuronidases by Siastatin B.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): E225 E343 Y348 G349 Q383 Y391
• Binding residue (residue number reindexed from 1): E65 E183 Y188 G189 Q223 Y231
• 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:8ohr, PDBe:8ohr, PDBj:8ohr
• PDBsum: 8ohr
• PubMed: 38118176
• UniProt: Q9Y251|HPSE_HUMAN Heparanase (Gene Name=HPSE)