Structure of PDB 1w3l Chain A Binding Site BS03

Receptor Information
>1w3l Chain A (length=300) Species: 76935 (Salipaludibacillus agaradhaerens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVVEEHGQLSISNGELVNERGEQVQLKGMSSHGLQWYGQFVNYESMKWLR
DDWGINVFRAAMYTSSGGYIDDPSVKEKVKEAVEAAIDLDIYVIIDWHIL
SDNDPNIYKEEAKDFFDEMSELYGDYPNVIYEIANEPNGSDVTWGNQIKP
YAEEVIPIIRNNDPNNIIIVGTGTWSQDVHHAADNQLADPNVMYAFHFYA
GTHGQNLRDQVDYALDQGAAIFVSEWGTSAATGDGGVFLDEAQVWIDFMD
ERNLSWANWSLTHKDESSAALMPGANPTGGWTEAELSPSGTFVREKIRES
Ligand information
Ligand IDOXZ
InChIInChI=1S/C5H11NO4/c7-2-4-5(9)3(8)1-6-10-4/h3-9H,1-2H2/t3-,4-,5+/m1/s1
InChIKeyKHVCOYGKHDJPBZ-WDCZJNDASA-N
SMILES
SoftwareSMILES
ACDLabs 10.04OC1C(ONCC1O)CO
CACTVS 3.341OC[C@H]1ONC[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0C1C(C(C(ON1)CO)O)O
CACTVS 3.341OC[CH]1ONC[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0C1[C@H]([C@@H]([C@H](ON1)CO)O)O
FormulaC5 H11 N O4
NameTETRAHYDROOXAZINE
ChEMBLCHEMBL1213467
DrugBankDB03862
ZINC
PDB chain1w3l Chain A Residue 1309 [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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PDB1w3l Structural, Thermodynamic, and Kinetic Analyses of Tetrahydrooxazine-Derived Inhibitors Bound to {Beta}-Glucosidases
Resolution1.04 Å
Binding residue
(original residue number in PDB)		Y66 H101 E139 Y202 E228 A234 T235 G236 W262
Binding residue
(residue number reindexed from 1)		Y63 H98 E136 Y199 E225 A231 T232 G233 W259
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.28,Ki=0.52uM
Enzymatic activity
Enzyme Commision number 3.2.1.4: cellulase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
Biological Process
GO:0000272 polysaccharide catabolic process
GO:0005975 carbohydrate metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:1w3l, PDBe:1w3l, PDBj:1w3l
PDBsum1w3l
PubMed15356002
UniProtO85465|GUN5_SALAG Endoglucanase 5A (Gene Name=cel5A)

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