Structure of PDB 8usj Chain B Binding Site BS01

Receptor Information

>8usj Chain B (length=301) Species: 5087 (Thermoascus aurantiacus)

AQSVDQLIKARGKVYFGVATDQNRLTTGKNAAIIQADFGMVWPENSMQWD
ATEPSQGNFNFAGADYLVNWAQQNGKLIGGGCLVWHSQLPSWVSSITDKN
TLTNVMKNHITTLMTRYKGKIRTWDVVGEAFNEDGSLRQTVFLNVIGEDY
IPIAFQTARAADPNAKLYIMDYNLDSASYPKTQAIVNRVKQWRAAGVPID
GIGSQTHLSAGQGAGVLQALPLLASAGTPEVSILMLDVAGASPTDYVNVV
NACLNVQSCVGITVMGVADPDSWRASTTPLLFDGNFNPKPAYNAIVQDLQ
Q

Ligand information

• Ligand ID: 6NT
• InChI: InChI=1S/C6H4N4O2/c11-10(12)4-1-2-5-6(3-4)8-9-7-5/h1-3H,(H,7,8,9)
• InChIKey: AOCDQWRMYHJTMY-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: c1cc2c(cc1[N+](=O)[O-])[nH]nn2
  CACTVS 3.370: [O-][N+](=O)c1ccc2nn[nH]c2c1
  ACDLabs 12.01: [O-][N+](=O)c1ccc2nnnc2c1
• Formula: C6 H4 N4 O2
• Name: 6-NITROBENZOTRIAZOLE
• ChEMBL: CHEMBL1414349
• ZINC: ZINC000005425432
• PDB chain: 8usj Chain B Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8usj Harnessing the conformational ensemble to design efficient artificial enzymes
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): W44 Q50 G83 C84 D127 L236 M237 T265
• Binding residue (residue number reindexed from 1): W42 Q48 G81 C82 D125 L234 M235 T263
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.2.1.8: endo-1,4-beta-xylanase.

Gene Ontology

Molecular Function

• GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
• GO:0016798 hydrolase activity, acting on glycosyl bonds
• GO:0031176 endo-1,4-beta-xylanase activity

Biological Process

• GO:0005975 carbohydrate metabolic process
• GO:0045493 xylan catabolic process

External links

• PDB: RCSB:8usj, PDBe:8usj, PDBj:8usj
• PDBsum: 8usj
• PubMed: 38532610
• UniProt: P23360|XYNA_THEAU Endo-1,4-beta-xylanase (Gene Name=XYNA)