Structure of PDB 3emq Chain A Binding Site BS01

Receptor Information
>3emq Chain A (length=331) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STEIPSLSASYANSFKIGAAVHTRMLQTEGEFIAKHYNSVTAENQMKFEE
VHPREHEYTFEAADEIVDFAVARGIGVRGHTLVWHNQTPAWMFEDASGGT
ASREMMLSRLKQHIDTVVGRYKDQIYAWDVVNEAIEDKTDLIMRDTKWLR
LLGEDYLVQAFNMAHEADPNALLFYNDYNETDPVKREKIYNLVRSLLDQG
APVHGIGMQGHWNIHGPSMDEIRQAIERYASLDVQLHVTELDLSVFRHED
QRTDLTEPTAEMAELQQKRYEDIFGLFREYRSNITSVTFWGVADNYTWLD
NFPVRGRKNWPFVFDTELQPKDSFWRIIGQD
Ligand information
Ligand IDHAH
InChIInChI=1S/C13H17NO4/c15-10-4-2-1-3-8(10)7-14-9-5-6-11(16)13(18)12(9)17/h1-6,9,11-18H,7H2/t9-,11-,12+,13+/m1/s1
InChIKeyIXUCFEUMPUFAGK-XEZLXBQYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[CH]1C=C[CH](NCc2ccccc2O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0c1ccc(c(c1)CN[C@@H]2C=C[C@H]([C@@H]([C@H]2O)O)O)O
CACTVS 3.341O[C@@H]1C=C[C@@H](NCc2ccccc2O)[C@H](O)[C@H]1O
OpenEye OEToolkits 1.5.0c1ccc(c(c1)CNC2C=CC(C(C2O)O)O)O
ACDLabs 10.04OC2C(NCc1ccccc1O)C=CC(O)C2O
FormulaC13 H17 N O4
Name(1S,2S,3R,6R)-6-[(2-hydroxybenzyl)amino]cyclohex-4-ene-1,2,3-triol
ChEMBL
DrugBank
ZINCZINC000035924078
PDB chain3emq Chain A Residue 1000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3emq Structural insights into the specificity of Xyn10B from Paenibacillus barcinonensis and its improved stability by forced protein evolution.
Resolution2.73 Å
Binding residue
(original residue number in PDB)		K48 H81 E134 Y179 Q210 E241 W291 W299
Binding residue
(residue number reindexed from 1)		K47 H80 E133 Y178 Q209 E240 W290 W298
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
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3emq, PDBe:3emq, PDBj:3emq
PDBsum3emq
PubMed19940147
UniProtO69231|XYNB_PAEBA Endo-1,4-beta-xylanase B (Gene Name=xynB)

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