Structure of PDB 8bqa Chain AAA Binding Site BS01

Receptor Information

>8bqa Chain AAA (length=298) Species: 155077 (Cellvibrio japonicus)

MVAPLSVQGNKILANGQPASFSGMSLFWSNTEWGGEKYYNAQVVSWLKSD
WNAKLVRAAMGVEDEGGYLTDPANKDRVTQVVDAAIANDMYVIIDWHSHN
AHQYQSQAIAFFQEMARKYGANNHVIYEIYNEPLQVSWSNTIKPYAQAVI
AAIRAIDPDNLIIVGTPTWSQDVDVAANDPITGYQNIAYTLHFYAGTHGQ
YLRDKAQTALNRGIALFVTEWGSVNANGDGAVANSETNAWVSFMKTNHIS
NANWALNDKVEGASALVPGASANGGWVNSQLTASGALAKSIISGWPSY

Ligand information

• Ligand ID: RBH
• InChI: InChI=1S/C14H26N4O9/c15-18-16-1-2-24-3-4-25-5-6-26-8-10(20)17-11-9(7-19)27-14(23)13(22)12(11)21/h9,11-15,19,21-23H,1-8H2/p+1/t9-,11-,12+,13-,14-/m1/s1
• InChIKey: RPRHCZBAXXPRCX-RGCYKPLRSA-O
• SMILES:
  CACTVS 3.385: OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1NC(=O)COCCOCCOCCN=[N+]=N
  OpenEye OEToolkits 3.1.0.0: C(COCCOCCOCC(=O)N[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)O)CO)N=[N+]=N
  CACTVS 3.385: OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1NC(=O)COCCOCCOCCN=[N+]=N
  OpenEye OEToolkits 3.1.0.0: C(COCCOCCOCC(=O)NC1C(OC(C(C1O)O)O)CO)N=[N+]=N
• Formula: C14 H27 N4 O9
• Name: ~{N}-[(2~{S},3~{S},4~{S},5~{R})-2-(hydroxymethyl)-4,5,6-tris(oxidanyl)oxan-3-yl]-2-oxidanyl-ethanamide
• PDB chain: 8bqa Chain AAA Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8bqa Dissection of a Native Bacterial Xyloglucan-degrading System using Activity-Based Probes
• Resolution: 1.67 Å
• Binding residue (original residue number in PDB): F27 W28 K259 E261
• Binding residue (residue number reindexed from 1): F27 W28 K259 E261
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.2.1.4: cellulase.

Gene Ontology

Molecular Function

• GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds

Biological Process

• GO:0000272 polysaccharide catabolic process
• GO:0005975 carbohydrate metabolic process

External links

• PDB: RCSB:8bqa, PDBe:8bqa, PDBj:8bqa
• PDBsum: 8bqa
• PubMed: 38161374
• UniProt: B3PCS3