Structure of PDB 1wb6 Chain B Binding Site BS01

Receptor Information
>1wb6 Chain B (length=283) Species: 1515 (Acetivibrio thermocellus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SFKYESAVQYRPAPDSYLNPCPQAGRIVKETYTGINGTKSLNVYLPYGYD
PNKKYNIFYLMHGGGENENTIFSNDVKLQNILDHAIMNGELEPLIVVTPT
FNGGNCTAQNFYQEFRQNVIPFVESKYSTYAESTTPQGIAASRMHRGFGG
FAMGGLTTWYVMVNCLDYVAYFMPLSGDYWYGNSPQDKANSIAEAINRSG
LSKREYFVFAATGSEDIAYANMNPQIEAMKALPHFDYTSDFSKGNFYFLV
APGATHWWGYVRHYIYDALPYFFHELEHHHHHH
Ligand information
Ligand IDVXX
InChIInChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3
InChIKeyBVWTXUYLKBHMOX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(OC)c1cc(OC)c(O)cc1
CACTVS 3.341COC(=O)c1ccc(O)c(OC)c1
OpenEye OEToolkits 1.5.0COc1cc(ccc1O)C(=O)OC
FormulaC9 H10 O4
NameMETHYL VANILLATE
ChEMBLCHEMBL486214
DrugBankDB08711
ZINCZINC000000388238
PDB chain1wb6 Chain B Residue 2086 [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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PDB1wb6 Molecular Determinants of Substrate Specificity in the Feruloyl Esterase Module of Xylanase 10B from Clostridium Thermocellum
Resolution1.4 Å
Binding residue
(original residue number in PDB)		G979 D980 W982 A1020 N1023 H1058
Binding residue
(residue number reindexed from 1)		G177 D178 W180 A218 N221 H256
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.1.8: endo-1,4-beta-xylanase.
External links
PDB RCSB:1wb6, PDBe:1wb6, PDBj:1wb6
PDBsum1wb6
PubMed15681871
UniProtP51584|XYNY_ACETH Endo-1,4-beta-xylanase Y (Gene Name=xynY)

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