Structure of PDB 5dgr Chain A Binding Site BS01

Receptor Information
>5dgr Chain A (length=573) Species: 74109 (Photobacterium profundum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQLLTNHLGYERLGAKQAILQAQHHADIICCQSGQSIMQLPLQACGPVAQ
WHIGDTYSIDFTALNICGDYRIRVGDTESASFCVAEGLLMQNTFSDVLHY
FKSQRCSGIYECADKKVPLFGTNETVDVHGGWYDASGDVSKYFSHLSYGN
YLNPQQTPMVVWNMLTAYEVLEDEESIADFTRVRLVEEALYGADFLLRMQ
HPQGYFYMTVFDKWSKSTEQREVCAFSTQDGHKSADYQAGFRQGAGVAIA
ALAAASRLSNLASTSRIPQCGDIKADTYLEAAKKGYWHLKEMNHQYLDNG
KENIIDEYCALLASVELYRSTQENNFLAEARMWADKLMARQMSDHNFAHY
WAANDDGSRPYFHAAEAGLPAIALMQYLQIETHAQRAEQCQSVLLNALNF
ELSITHEVNNPFGYPRQYTKAVNGDKQSAFFMPHDNETGYWWQGENARIA
SLITMAYMAQNTINDNEIKSQLMIYAHRLTDWILGLNPFDMCMLDGHGRN
NPDYLPELGFSNAKGGVCNGITSGFENEQGIAFKPEKQKDDMLQNWRWGE
QWIPHGAWYLLAITMQFKERNHV
Ligand information
Ligand IDGCS
InChIInChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1
InChIKeyMSWZFWKMSRAUBD-QZABAPFNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)N)O)O)O
CACTVS 3.341N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(O1)O)N)O)O)O
CACTVS 3.341N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
ACDLabs 10.04OC1C(O)C(OC(O)C1N)CO
FormulaC6 H13 N O5
Name2-amino-2-deoxy-beta-D-glucopyranose;
beta-D-glucosamine;
2-amino-2-deoxy-beta-D-glucose;
2-amino-2-deoxy-D-glucose;
2-amino-2-deoxy-glucose;
D-GLUCOSAMINE
ChEMBLCHEMBL234432
DrugBank
ZINCZINC000003860468
PDB chain5dgr 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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PDB5dgr The crystal structure of an inverting glycoside hydrolase family 9 exo-beta-D-glucosaminidase and the design of glycosynthase.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		D143 H150 W219 W446 Q448 N524 E555 W557
Binding residue
(residue number reindexed from 1)		D138 H145 W214 W441 Q443 N519 E550 W552
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0008810 cellulase activity
Biological Process
GO:0000272 polysaccharide catabolic process
GO:0005975 carbohydrate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5dgr, PDBe:5dgr, PDBj:5dgr
PDBsum5dgr
PubMed26621872
UniProtQ6LUT2

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