Structure of PDB 8rd5 Chain A Binding Site BS01

Receptor Information
>8rd5 Chain A (length=300) Species: 5087 (Thermoascus aurantiacus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QSVDQLMKARGKVYFGVATDQNRLTTGKNAAIIQADFGMVWPENSLQWDA
VEPSQGNFNFAGADYVVNWAQQNGKLIGGGMLVWHSHLPSWVSSITDKET
LTNVMKNHITTLMTRYKGKIRVWDVVGSAFNEDGSLRQTVFLNVIGEDYI
KIAFQTARAADPNAKLYIADSNLDSASYPKTQAIVNKVKQWRAAGVPIDG
IGSMTNLSAGQGAGVLQALPLLASAGTPEVSILMLDVAGASPTDYVNVVN
ACLNVQSCVGITSFGVADPDSWRASTTPLLFDGNFNPKPAYNAIVQDLQQ
Ligand information
Ligand ID6NT
InChIInChI=1S/C6H4N4O2/c11-10(12)4-1-2-5-6(3-4)8-9-7-5/h1-3H,(H,7,8,9)
InChIKeyAOCDQWRMYHJTMY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc2c(cc1[N+](=O)[O-])[nH]nn2
CACTVS 3.370[O-][N+](=O)c1ccc2nn[nH]c2c1
ACDLabs 12.01[O-][N+](=O)c1ccc2nnnc2c1
FormulaC6 H4 N4 O2
Name6-NITROBENZOTRIAZOLE
ChEMBLCHEMBL1414349
DrugBank
ZINCZINC000005425432
PDB chain8rd5 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8rd5 Enriching productive mutational paths accelerates enzyme evolution.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		A21 W44 G83 M84 D127 L236 M237 T265
Binding residue
(residue number reindexed from 1)		A18 W41 G80 M81 D124 L233 M234 T262
Annotation score1
External links
PDB RCSB:8rd5, PDBe:8rd5, PDBj:8rd5
PDBsum8rd5
PubMed39261644
UniProtP23360|XYNA_THEAU Endo-1,4-beta-xylanase (Gene Name=XYNA)

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