Structure of PDB 4nrr Chain B Binding Site BS01

Receptor Information
>4nrr Chain B (length=415) Species: 4839 (Rhizomucor miehei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSEFAFVKIASDGKGFTRYGEPYLIRGANYWQGMNLGADDCSGGDRKRME
LEIKQMAEMGINNLRVMASSEGPDDQPYRMRPSMMPQPGKYNEGVFVGLD
YLLDTMDRYNMTAVMTLGNFWQWSGGFGQYVAWITGNQTIPYPVGDVTYD
EFTQFAARFYNDSEIAPKANKLFKDHIYTVQNRRNTVNGKIYKEDPVIMS
WQIANAPQEAPASWFEEISTFIKKGAPKHLVSAGLESKLDEYDFDRAHDH
KNIDYTTCHCWVENWGIYDPADPDGLPHANEYMHDFLESRSKWAAQLNKP
IVMEEFGMARDAWRNPEDETYKYLPSTPTSHKDEYYQKAFNQIVSLASNR
SFSGSNFWAYGGEGRSTYPPNPYGMVWLGDPPHEPHGWYSVYSNDTTVQI
IKDYNANLLKVQKEL
Ligand information
Ligand IDFRU
InChIInChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1
InChIKeyRFSUNEUAIZKAJO-ARQDHWQXSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04OC1C(O)C(OC1(O)CO)CO
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)O
CACTVS 3.341OC[CH]1O[C](O)(CO)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0C(C1C(C(C(O1)(CO)O)O)O)O
CACTVS 3.341OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
FormulaC6 H12 O6
Namebeta-D-fructofuranose;
beta-D-fructose;
D-fructose;
fructose
ChEMBLCHEMBL604608
DrugBank
ZINCZINC000001529270
PDB chain4nrr Chain D Residue 1 [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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PDB4nrr Structural insights into the substrate specificity and transglycosylation activity of a fungal glycoside hydrolase family 5 beta-mannosidase.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		W117 Y145 E232 W261
Binding residue
(residue number reindexed from 1)		W121 Y149 E236 W265
Annotation score4
Enzymatic activity
Enzyme Commision number 3.2.1.78: mannan endo-1,4-beta-mannosidase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0004567 beta-mannosidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0016985 mannan endo-1,4-beta-mannosidase activity

View graph for
Molecular Function
External links
PDB RCSB:4nrr, PDBe:4nrr, PDBj:4nrr
PDBsum4nrr
PubMed25372687
UniProtA0A075C6T6

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