Structure of PDB 2f2h Chain B Binding Site BS01

Receptor Information
>2f2h Chain B (length=773) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKISDGNWLIQPGLNLIHPLQVFEVEQQDNEMVVYAAPRDVRERTWQLDT
PLFTLRFFSPQEGIVGVRIEHFQGALNNGPHYPLNILQDVKVTIENTERY
AEFKSGNLSARVSKGEFWSLDFLRNGERITGSQVKNNGYVQDTNNQRNYM
FERLDLGVGETVYGLGERFTALVRNGQTVETWNRDGGTSTEQAYKNIPFY
MTNRGYGVLVNHPQCVSFEVGSEKVSKVQFSVESEYLEYFVIDGPTPKAV
LDRYTRFTGRPALPPAWSFGLWLTTSFTTNYDEATVNSFIDGMAERNLPL
HVFHFDCFWMKAFQWCDFEWDPLTFPDPEGMIRRLKAKGLKICVWINPYI
GQKSPVFKELQEKGYLLKRPDGSLWQWDKWQPGLAIYDFTNPDACKWYAD
KLKGLVAMGVDCFKTDFGERIPTDVQWFDGSDPQKMHNHYAYIYNELVWN
VLKDTVGEEEAVLFARSASVGAQKFPVHWGGDCYANYESMAESLRGGLSI
GLSGFGFWSHDIGGFENTAPAHVYKRWCAFGLLSSHSRLHGSKSYRVPWA
YDDESCDVVRFFTQLKCRMMPYLYREAARANARGTPMMRAMMMEFPDDPA
CDYLDRQYMLGDNVMVAPVFTEAGDVQFYLPEGRWTHLWHNDELDGSRWH
KQQHGFLSLPVYVRDNTLLALGNNDQRPDYVWHEGTAFHLFNLQDGHEAV
CEVPAADGSVIFTLKAARTGNTITVTGAGEAKNWTLCLRNVVKVNGLQDG
SQAESEQGLVVKPQGNALTITLH
Ligand information
Ligand IDXTG
InChIInChI=1S/C17H23NO11S/c19-9-5-27-17(15(24)11(9)20)30-6-10-12(21)13(22)14(23)16(29-10)28-8-3-1-7(2-4-8)18(25)26/h1-4,9-17,19-24H,5-6H2/t9-,10-,11+,12-,13+,14-,15-,16-,17-/m1/s1
InChIKeyHQYVHBCTLFPWRQ-ZMFOIVQCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CS[C@@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O
CACTVS 3.341O[C@@H]1CO[C@H](SC[C@H]2O[C@@H](Oc3ccc(cc3)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
CACTVS 3.341O[CH]1CO[CH](SC[CH]2O[CH](Oc3ccc(cc3)[N+]([O-])=O)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CSC3C(C(C(CO3)O)O)O)O)O)O
ACDLabs 10.04[O-][N+](=O)c3ccc(OC2OC(CSC1OCC(O)C(O)C1O)C(O)C(O)C2O)cc3
FormulaC17 H23 N O11 S
Name4-NITROPHENYL 6-THIO-6-S-ALPHA-D-XYLOPYRANOSYL-BETA-D-GLUCOPYRANOSIDE;
4-NITROPHENYL-(6-S-ALPHA-D-XYLOPYRANOSYL)-BETA-D-GLUCOPYRANOSIDE
ChEMBL
DrugBankDB04807
ZINCZINC000012504521
PDB chain2f2h Chain A Residue 3015 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2f2h Expanding the Thioglycoligase Strategy to the Synthesis of alpha-linked Thioglycosides Allows Structural Investigation of the Parent Enzyme/Substrate Complex
Resolution1.95 Å
Binding residue
(original residue number in PDB)		T45 D49
Binding residue
(residue number reindexed from 1)		T45 D49
Annotation score1
Binding affinityMOAD: Ki=2uM
PDBbind-CN: -logKd/Ki=5.70,Ki=2uM
Enzymatic activity
Enzyme Commision number 3.2.1.177: alpha-D-xyloside xylohydrolase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0030246 carbohydrate binding
GO:0042802 identical protein binding
GO:0061634 alpha-D-xyloside xylohydrolase
GO:0080176 xyloglucan 1,6-alpha-xylosidase activity
Biological Process
GO:0005975 carbohydrate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2f2h, PDBe:2f2h, PDBj:2f2h
PDBsum2f2h
PubMed16478160
UniProtP31434|XYLS_ECOLI Alpha-xylosidase (Gene Name=yicI)

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