Structure of PDB 3vig Chain A Binding Site BS01

Receptor Information
>3vig Chain A (length=472) Species: 60586 (Neotermes koshunensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVYTFPDEFKLGAATASYQIEGAWDENGKGPNIWDTLTHEHPDYVVDGAT
GDIADDSYHLYKEDVKILKELGAQVYRFSISWARVLPEGHDNIVNQDGID
YYNNLINELLANGIEPMVTMYHWDLPQALQDLGGWPNLVLAKYSENYARV
LFKNFGDRVKLWLTFNEPLTFMDGYASEIGMAPSINTPGIGDYLAAHTVI
HAHARIYHLYDQEFRAEQGGKVGISLNINWCEPATNSAEDRASCENYQQF
NLGLYAHPIFTEEGDYPAVLKDRVSRNSADEGYTDSRLPQFTAEEVEYIR
GTHDFLGINFYTALLGKSGVEGYEPSRYRDSGVILTQDAAWPISASSWLK
VVPWGFRKELNWIKNEYNNPPVFITENGFSDYGGLNDTGRVHYYTEHLKE
MLKAIHEDGVNVIGYTAWSLMDNFEWLRGYSEKFGIYAVDFEDPARPRIP
KESAKVLAEIMNTRKIPERFRD
Ligand information
Ligand IDNOJ
InChIInChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1
InChIKeyLXBIFEVIBLOUGU-JGWLITMVSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01OC1C(NCC(O)C1O)CO
OpenEye OEToolkits 1.7.0C1C(C(C(C(N1)CO)O)O)O
OpenEye OEToolkits 1.7.0C1[C@@H]([C@H]([C@@H]([C@H](N1)CO)O)O)O
CACTVS 3.370OC[CH]1NC[CH](O)[CH](O)[CH]1O
CACTVS 3.370OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
FormulaC6 H13 N O4
Name1-DEOXYNOJIRIMYCIN;
MORANOLINE
ChEMBLCHEMBL307429
DrugBankDB03206
ZINCZINC000003794714
PDB chain3vig Chain A Residue 507 [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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PDB3vig High-resolution structures of Neotermes koshunensis beta-glucosidase mutants provide insights into the catalytic mechanism and the synthesis of glucoconjugates
Resolution0.99 Å
Binding residue
(original residue number in PDB)		Q45 H148 N192 E193 Y337 E402 W444 E451 F460
Binding residue
(residue number reindexed from 1)		Q19 H122 N166 E167 Y311 E376 W418 E425 F434
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R103 H148 E193 T196 N335 Y337 E402
Catalytic site (residue number reindexed from 1) R77 H122 E167 T170 N309 Y311 E376
Enzyme Commision number 3.2.1.21: beta-glucosidase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0008422 beta-glucosidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
Biological Process
GO:0005975 carbohydrate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3vig, PDBe:3vig, PDBj:3vig
PDBsum3vig
PubMed22751668
UniProtQ8T0W7

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