Structure of PDB 3b00 Chain A Binding Site BS01

Receptor Information
>3b00 Chain A (length=251) Species: 243274 (Thermotoga maritima MSB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDWQLVWSQEFDDGVIDPNIWNFEIGNGHAKGIPGWGNGELEYYTDENAF
VENGCLVIEARKEQVSDEYGTYDYTSARMTTEGKFEIKYGKIEIRAKLPK
GKGIWPALWMLGNNIGEVGWPTCGEIDIMEMLGHDTRTVYGTAHGPGYSG
GASIGVAYHLPEGVPDFSEDFHIFSIEWDEDEVEWYVDGQLYHVLSKDEL
AELGLEWVFDHPFFLILNVAVGGYWPGYPDETTQFPQRMYIDYIRVYKDM
N
Ligand information
Ligand ID16A
InChIInChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1
InChIKeyRLGQACBPNDBWTB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04C(CCCC[N+](C)(C)C)CCCCCCCCCCC
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CCCCCCCCCCCCCCCC[N+](C)(C)C
FormulaC19 H42 N
NameCETYL-TRIMETHYL-AMMONIUM
ChEMBLCHEMBL1183605
DrugBankDB01718
ZINCZINC000006846023
PDB chain3b00 Chain A Residue 300 [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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PDB3b00 Crystal structures of the laminarinase catalytic domain from Thermotoga maritima MSB8 in complex with inhibitors: essential residues for beta-1,3 and beta-1,4 glucan selection.
Resolution1.74 Å
Binding residue
(original residue number in PDB)		I40 W43 N45 R85 W116 W127 E132 E137
Binding residue
(residue number reindexed from 1)		I33 W36 N38 R78 W109 W120 E125 E130
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.1.39: glucan endo-1,3-beta-D-glucosidase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
Biological Process
GO:0005975 carbohydrate metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:3b00, PDBe:3b00, PDBj:3b00
PDBsum3b00
PubMed22065588
UniProtQ9WXN1

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