Structure of PDB 4bs0 Chain B Binding Site BS01

Receptor Information
>4bs0 Chain B (length=299) Species: 5087 (Thermoascus aurantiacus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QSIDQLIKARGKVYFGVATDQNRLTTGKNAAIIKADFGMVWPENSMQWDA
TEPSQGNFNFAGADYLVNWAQQNGKLIGAGCLVWHNFLPSWVSSITDKNT
LINVMKNHITTLMTRYKGKIRTWDVVGEAFNEDGSLRQNVFLNVIGEDYI
PIAFQTARAADPNAKLYIMDYNLDSASYPKTQAIVNRVKQWRAAGVPIDG
IGSQMHLSAGQGAGVLQALPLLASAGTPEVSILMLDVAGASPTDYVNVVN
ACLNVQSCVGITVMGVADPDSAFASSTPLLFDGNFNPKPAYNAIVQDLQ
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 chain4bs0 Chain B Residue 1305 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bs0 Precision is Essential for Efficient Catalysis in an Evolved Kemp Eliminase
Resolution1.09 Å
Binding residue
(original residue number in PDB)		W44 G83 C84 D127 L236 M237 T265 M267
Binding residue
(residue number reindexed from 1)		W41 G80 C81 D124 L233 M234 T262 M264
Annotation score1
Binding affinityMOAD: Ki=2uM
Enzymatic activity
Catalytic site (original residue number in PDB) E131 M172 H209 M237 D239
Catalytic site (residue number reindexed from 1) E128 M169 H206 M234 D236
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4bs0, PDBe:4bs0, PDBj:4bs0
PDBsum4bs0
PubMed24132235
UniProtP23360|XYNA_THEAU Endo-1,4-beta-xylanase (Gene Name=XYNA)

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