Structure of PDB 8oht Chain AAA Binding Site BS01

Receptor Information

>8oht Chain AAA (length=459) Species: 33075 (Acidobacterium capsulatum)

SSPVRVGLSVDASALGHTIPPDYTGLSYEQAQMANPNYFSGANTQLAGFL
RTLGRQGVLRIGGNTSEYTFWNRHAKPTAADEHLAAGPDKGHHAAAREVI
TPEAVNNLSEFLDKTGWKLIYGLNLGKGTPENAADEAAYVMETIGADRLL
AFQLGNEPDLFYRNGIRPASYDFAAYAGDWQRFFTAIRKRVPNAPFAGPD
TAYNTKWLVPFADKFKHDVKFISSHYYAEGPPTDPSMTIERLMKPNPRLL
GETAGLKQVEADTGLPFRLTETNSCYQGGKQGVSDTFAAALWAGDLMYQQ
AAAGSTGINFHGGGYGWYTPVAGTPEDGFIARPEYYGMLLFAQAGAGQLL
GAKLTDNSAAPLLTAYALRGTDGRTRIALFNKNLDADVEVAISGVASPSG
TVLRLEAPRADDTTDVTFGGAPVGASGSWSPLVQEYVPGHSGQFVLHMRK
ASGALLEFA

Ligand information

• Ligand ID: VON
• InChI: InChI=1S/C6H11NO5/c8-3-2(6(11)12)1-7-5(10)4(3)9/h2-5,7-10H,1H2,(H,11,12)/t2-,3-,4-,5+/m0/s1
• InChIKey: ZIPHSWANMLXHEB-NEEWWZBLSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: C1[C@@H]([C@@H]([C@@H]([C@H](N1)O)O)O)C(=O)O
  CACTVS 3.385: O[C@H]1NC[C@@H]([C@H](O)[C@@H]1O)C(O)=O
  OpenEye OEToolkits 2.0.7: C1C(C(C(C(N1)O)O)O)C(=O)O
  CACTVS 3.385: O[CH]1NC[CH]([CH](O)[CH]1O)C(O)=O
• Formula: C6 H11 N O5
• Name: (3~{S},4~{S},5~{S},6~{R})-4,5,6-tris(oxidanyl)piperidine-3-carboxylic acid
• PDB chain: 8oht Chain AAA Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8oht Molecular Basis for Inhibition of Heparanases and beta-Glucuronidases by Siastatin B.
• Resolution: 1.05 Å
• Binding residue (original residue number in PDB): E45 G79 N80 D105 N172 E173 Y243 E287 Y292 Q293 Y334
• Binding residue (residue number reindexed from 1): E29 G63 N64 D89 N156 E157 Y227 E271 Y276 Q277 Y318
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0016798 hydrolase activity, acting on glycosyl bonds

Cellular Component

• GO:0016020 membrane

External links

• PDB: RCSB:8oht, PDBe:8oht, PDBj:8oht
• PDBsum: 8oht
• PubMed: 38118176
• UniProt: C1F2K5