Structure of PDB 1v0l Chain A Binding Site BS01

Receptor Information
>1v0l Chain A (length=302) Species: 1916 (Streptomyces lividans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESTLGAAAAQSGRYFGTAIASGRLSDSTYTSIAGREFNMVTAENEMKIDA
TEPQRGQFNFSSADRVYNWAVQNGKQVRGHTLAWHSQQPGWMQSLSGSAL
RQAMIDHINGVMAHYKGKIVQWDVVNEAFADGSSGARRDSNLQRSGNDWI
EVAFRTARAADPSAKLCYNDYNVENWTWAKTQAMYNMVRDFKQRGVPIDC
VGFQSHFNSGSPYNSNFRTTLQNFAALGVDVAITELDIQGAPASTYANVT
NDCLAVSRCLGITVWGVRDSDSWRSEQTPLLFNNDGSKKAAYTAVLDALN
GG
Ligand information
Ligand IDXIF
InChIInChI=1S/C5H11NO2/c7-4-1-2-6-3-5(4)8/h4-8H,1-3H2/t4-,5-/m1/s1
InChIKeyIZXWMVPZODQBRB-RFZPGFLSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C1CNCC(C1O)O
OpenEye OEToolkits 1.7.6C1CNC[C@H]([C@@H]1O)O
CACTVS 3.370O[CH]1CCNC[CH]1O
ACDLabs 12.01OC1CCNCC1O
CACTVS 3.370O[C@@H]1CCNC[C@H]1O
FormulaC5 H11 N O2
NamePIPERIDINE-3,4-DIOL;
XYLOSE-DERIVED ISOFAGOMINE
ChEMBL
DrugBank
ZINCZINC000005847923
PDB chain1v0l Chain A Residue 1304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1v0l Atomic Resolution Analyses of the Binding of Xylobiose-Derived Deoxynojirimycin and Isofagomine to Xylanase Xyn10A
Resolution0.98 Å
Binding residue
(original residue number in PDB)		K48 H81 W85 E128 Q205 E236 W266 W274
Binding residue
(residue number reindexed from 1)		K47 H80 W84 E127 Q204 E235 W265 W273
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.55,Ki=0.028uM
Enzymatic activity
Catalytic site (original residue number in PDB) E128 N170 H207 E236 D238
Catalytic site (residue number reindexed from 1) E127 N169 H206 E235 D237
Enzyme Commision number 3.2.1.8: endo-1,4-beta-xylanase.
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:1v0l, PDBe:1v0l, PDBj:1v0l
PDBsum1v0l
PubMed15306887
UniProtP26514|XYNA_STRLI Endo-1,4-beta-xylanase A (Gene Name=xlnA)

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