Structure of PDB 8ush Chain A Binding Site BS01

Receptor Information
>8ush Chain A (length=301) Species: 5087 (Thermoascus aurantiacus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AQSVDQLIKARGKVYFGVATDQNRLTTGKNAAIIQADFGMVWPENSMQWD
ATEPSQGNFNFAGADYLVNWAQQNGKLIGGGCLVWHSQLPSWVSSITDKN
TLTNVMKNHITTLMTRYKGKIRTWDVVGEAFNEDGSLRQTVFLNVIGEDY
IPIAFQTARAADPNAKLYIMDYNLDSASYPKTQAIVNRVKQWRAAGVPID
GIGSQTHLSAGQGAGVLQALPLLASAGTPEVSILMLDVAGASPTDYVNVV
NACLNVQSCVGITVMGVADPDSVRASTTPLLFDGNFNPKPAYNAIVQDLQ
Q
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 chain8ush Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8ush Harnessing the conformational ensemble to design efficient artificial enzymes
Resolution1.32 Å
Binding residue
(original residue number in PDB)		W44 G83 C84 D127 M237 T265
Binding residue
(residue number reindexed from 1)		W42 G81 C82 D125 M235 T263
Annotation score1
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

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8ush, PDBe:8ush, PDBj:8ush
PDBsum8ush
PubMed38532610
UniProtP23360|XYNA_THEAU Endo-1,4-beta-xylanase (Gene Name=XYNA)

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