Structure of PDB 5zku Chain B Binding Site BS02

Receptor Information
>5zku Chain B (length=442) Species: 452863 (Pseudarthrobacter chlorophenolicus A6) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNNRYDVTEWPAGNPAKDIGEVINSIIADIKARQGAADVDDGGKPGAVIY
LPPGDYHLRTQVLIDISFLRIEGSGHGFTSSSIRFNVPEEEWPDLHELWP
GGSRVIVDLPAGGAGDSAAGAAFLVAREGSPRISSVEFSNFCIDGLHFTA
DGSGRHPENTYANGKTGIHVASANDSFRVTDMGFVYLENALTIHKADALS
IHHNFIAECGSCIELRGWGQASKITDNLVGAGPRGHSIYAENHGGLLVTA
NNVFPRGASSVHFKGVTRSSVTNNRLHAFYPGMVRLEENSSENLVATNHF
LRDHEPWTPFFGVDNGLDDLTGLLSISGNNNSVIGNHFSEVVDANEIRPE
GATPVIIRLTAGTGNFVSTNHVVAMDVDAASSDSCFEAQVDALLATEAAD
LAVTAVLVDPGSARNTILDSGSDTQVVADRAVNAIRATPTVG
Ligand information
Ligand ID9F3
InChIInChI=1S/C12H20O10/c13-1-5-7(16)9(18)12(21-5)4-19-11(3-15)10(22-12)8(17)6(2-14)20-11/h5-10,13-18H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12-/m1/s1
InChIKeyKSRQDWNGXKYIDO-TWOHWVPZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C1[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H](O[C@]3(O1)CO)CO)O
OpenEye OEToolkits 2.0.6C1C2(C(C(C(O2)CO)O)O)OC3C(C(OC3(O1)CO)CO)O
CACTVS 3.385OC[CH]1O[C]2(CO[C]3(CO)O[CH](CO)[CH](O)[CH]3O2)[CH](O)[CH]1O
CACTVS 3.385OC[C@H]1O[C@@]2(CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O2)[C@@H](O)[C@@H]1O
FormulaC12 H20 O10
Name(2R,3'S,4'S,4aR,5'R,6R,7R,7aS)-4a,5',6-tris(hydroxymethyl)spiro[3,6,7,7a-tetrahydrofuro[2,3-b][1,4]dioxine-2,2'-oxolane ]-3',4',7-triol;
Beta-2,1'-alpha-2',3-Difructofuranose anhydride
ChEMBL
DrugBank
ZINCZINC000005426437
PDB chain5zku Chain B Residue 501 [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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PDB5zku Structural and functional basis of difructose anhydride III hydrolase, which sequentially converts inulin using the same catalytic residue
Resolution2.32 Å
Binding residue
(original residue number in PDB)		S84 E210 F256 P257 R258 F281 W309 Q391
Binding residue
(residue number reindexed from 1)		S82 E208 F254 P255 R256 F279 W307 Q389
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.30,Kd=50.5uM
Enzymatic activity
Enzyme Commision number 4.2.2.17: inulin fructotransferase (DFA-I-forming).
Gene Ontology
Molecular Function
GO:0016740 transferase activity
GO:0016829 lyase activity
GO:0033997 inulin fructotransferase (DFA-I-forming) activity

View graph for
Molecular Function
External links
PDB RCSB:5zku, PDBe:5zku, PDBj:5zku
PDBsum5zku
PubMed
UniProtB8HDZ1

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