Structure of PDB 4ffg Chain A Binding Site BS03

Receptor Information
>4ffg Chain A (length=480) Species: 37931 (Paenarthrobacter ureafaciens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVYHMTPPSGWLCDPQRPVTTHGAYQLYYLHSDQNNGPGGWDHASTTDGV
AFTHHGTVMPLRPDFPVWSGSAVVDTANTAGFGAGAVVALATQPTDGVRK
YQEQYLYWSTDGGFTFTALPDPVIVNTDGRAATTPAEIENAEWFRDPKIH
WDTARGEWVCVIGRLRYAAFYTSPNLRDWTLRRNFDYPNHALGGIECPDL
FEITADDGTRHWVLAASMDAYGIGLPMTYAYWTGTWDGEQFHADDLTPQW
LDWGWDWYAAVTWPSIDAPETKRLAIAWMNNWKYAARDVPTDASDGYNGQ
NSIVRELRLARQPGGWYTLLSTPVAALTNYVTATTTLPDRTVDGSAVLPW
NGRAYEIELDIAWDTATNVGISVGRSPDGTRHTNIGKYGADLYVDRGPSD
LAGYSLAPYSRAAAPIDPGARSVHLRILVDTQSVEVFVNAGHTVLSQQVH
FAEGDTGISLYTDGGPAHFTGIVVREIGQA
Ligand information
Ligand ID0U8
InChIInChI=1S/C12H20O10/c13-3-11-10(18)8(16)6(22-11)2-20-12(4-14)9(17)7(15)5(21-12)1-19-11/h5-10,13-18H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12-/m1/s1
InChIKeyWMUHBTATSZQNJG-TWOHWVPZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C1C2C(C(C(O2)(OCC3C(C(C(O1)(O3)CO)O)O)CO)O)O
OpenEye OEToolkits 1.7.6C1[C@@H]2[C@H]([C@@H]([C@@](O2)(OC[C@@H]3[C@H]([C@@H]([C@](O1)(O3)CO)O)O)CO)O)O
CACTVS 3.370OC[C@@]12OC[C@H]3O[C@@](CO)(OC[C@@H](O1)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]3O
ACDLabs 12.01O1CC3OC(OCC2OC1(CO)C(O)C2O)(CO)C(O)C3O
CACTVS 3.370OC[C]12OC[CH]3O[C](CO)(OC[CH](O1)[CH](O)[CH]2O)[CH](O)[CH]3O
FormulaC12 H20 O10
Name(1R,4R,5S,6S,7R,10R,11S,12S)-1,7-bis(hydroxymethyl)-2,8,13,14-tetraoxatricyclo[8.2.1.1~4,7~]tetradecane-5,6,11,12-tetrol
ChEMBL
DrugBank
ZINCZINC000015043123
PDB chain4ffg Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ffg Structural and functional basis for substrate specificity and catalysis of levan fructotransferase.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		N408 Y433 D435 R451 D503
Binding residue
(residue number reindexed from 1)		N368 Y393 D395 R411 D463
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D54 E236
Catalytic site (residue number reindexed from 1) D14 E196
Enzyme Commision number 4.2.2.16: levan fructotransferase (DFA-IV-forming).
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0004575 sucrose alpha-glucosidase activity
GO:0016740 transferase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0005987 sucrose catabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4ffg, PDBe:4ffg, PDBj:4ffg
PDBsum4ffg
PubMed22810228
UniProtQ9KJD0

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