Structure of PDB 4ni3 Chain A Binding Site BS01

Receptor Information
>4ni3 Chain A (length=581) Species: 5518 (Fusarium graminearum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPYEATWESTDKHNAAPEWYRDAKFGVYWHWGAFTTAQYASEWYPRNMYE
PDSDQRKHHTETYGPPEEWGYENFIKGAKDKKGNFVQFKPVLKSKGGEFD
PEAIIKIVKGSGARFAGPVAEHHDGFSMWDSKVNEWNPVNYGPKLDLVKL
WADLVRENDMKLVIAMHQAYNYNGFFQWAPKTNDTSLQKLLGQLPRDEED
QLWFDKHREMLDHVQPDIIWNDFSLDSPGECGSFEGPCAVDEQKRLEFLA
YYFNRGEEWGKEVVTTYKHHDHGFRNTSAVDDWERGGPSNLVRPYWQTDD
AISASSWSYTVGIKYYSSKAMVHSLLDRVSKNGNMLLNISPMANGVLPEE
QIKVLNDIGDFLSRYGEAVYDTRAWDIYGEGPNQVEGGSFTAPLQGNSSD
IRFTRNKEDDVLYVTVLGWPEDNLVSVKNLGSNALVDLESLKSVELLGDK
AGDYVKVSEWEQSKDALDITLPSQPAESLAYVLKLTFDGGIPVPQPERGA
AVFSKADATGKGVALALGTFDTVFLTEAGLKPEEIRSIRVSDGTKATLFS
GFRFTGESKELSAGEHEVEDGSVGSIVVSKI
Ligand information
Ligand IDMAN
InChIInChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1
InChIKeyWQZGKKKJIJFFOK-PQMKYFCFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(O1)O)O)O)O)O
CACTVS 3.341OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
CACTVS 3.341OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O
ACDLabs 10.04OC1C(O)C(OC(O)C1O)CO
FormulaC6 H12 O6
Namealpha-D-mannopyranose;
alpha-D-mannose;
D-mannose;
mannose
ChEMBLCHEMBL365590
DrugBank
ZINCZINC000003860903
PDB chain4ni3 Chain D Residue 4 [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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PDB4ni3 Structure and Substrate Specificity of a Eukaryotic Fucosidase from Fusarium graminearum.
Resolution1.3993 Å
Binding residue
(original residue number in PDB)		D230 P232
Binding residue
(residue number reindexed from 1)		D226 P228
Annotation score2
Enzymatic activity
Enzyme Commision number 3.2.1.51: alpha-L-fucosidase.
Gene Ontology
Molecular Function
GO:0004560 alpha-L-fucosidase activity
GO:0015928 fucosidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006004 fucose metabolic process
GO:0016139 glycoside catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4ni3, PDBe:4ni3, PDBj:4ni3
PDBsum4ni3
PubMed25086049
UniProtJ9UN47

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