Structure of PDB 8kh3 Chain A Binding Site BS01

Receptor Information
>8kh3 Chain A (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 IDVWF
InChIInChI=1S/C7H4N4/c8-4-5-1-2-6-7(3-5)10-11-9-6/h1-3H,(H,9,10,11)
InChIKeyOEBMOZBCDOBXAN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N#Cc1ccc2[nH]nnc2c1
OpenEye OEToolkits 2.0.7c1cc2c(cc1C#N)nn[nH]2
FormulaC7 H4 N4
Name1H-benzotriazole-5-carbonitrile;
5-cyanobenzotriazole
ChEMBL
DrugBank
ZINC
PDB chain8kh3 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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PDB8kh3 Evolution of preorganized electric fields boosts catalysis in a designer enzyme
Resolution2.0 Å
Binding residue
(original residue number in PDB)		A21 W44 G83 C84 D127 M237
Binding residue
(residue number reindexed from 1)		A18 W41 G80 C81 D124 M234
Annotation score1
External links
PDB RCSB:8kh3, PDBe:8kh3, PDBj:8kh3
PDBsum8kh3
PubMed
UniProtP23360|XYNA_THEAU Endo-1,4-beta-xylanase (Gene Name=XYNA)

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