Structure of PDB 4nrr Chain A Binding Site BS02

Receptor Information
>4nrr Chain A (length=416) Species: 4839 (Rhizomucor miehei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEFAFVKIASDGKGFTRYGEPYLIRGANYWQGMNLGADDCSGGDRKRMEL
EIKQMAEMGINNLRVMASSEGPDDQPYRMRPSMMPQPGKYNEGVFVGLDY
LLDTMDRYNMTAVMTLGNFWQWSGGFGQYVAWITGNQTIPYPVGDVTYDE
FTQFAARFYNDSEIAPKANKLFKDHIYTVQNRRNTVNGKIYKEDPVIMSW
QIANAPQEAPASWFEEISTFIKKGAPKHLVSAGLESKLDEYDFDRAHDHK
NIDYTTCHCWVENWGIYDPADPDGLPHANEYMHDFLESRSKWAAQLNKPI
VMEEFGMARDAWRNPEDETYKYLPSTPTSHKDEYYQKAFNQIVSLASNRS
FSGSNFWAYGGEGRSTYPPNPYGMVWLGDPPHEPHGWYSVYSNDTTVQII
KDYNANLLKVQKELSK
Ligand information
Ligand IDBMA
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-RWOPYEJCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
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
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
Namebeta-D-mannopyranose;
beta-D-mannose;
D-mannose;
mannose
ChEMBL
DrugBank
ZINCZINC000003830679
PDB chain4nrr Chain C Residue 2 [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)		W119 N201 W257 E301 W354 P377 E380 Y385
Binding residue
(residue number reindexed from 1)		W122 N204 W260 E304 W357 P380 E383 Y388
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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