Structure of PDB 6f92 Chain B Binding Site BS02

Receptor Information
>6f92 Chain B (length=749) Species: 818 (Bacteroides thetaiotaomicron) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKLTDYVNPFVGTDGYGNVYPGAQIPFGGIQISPDTDSRFYDAASGYKYN
HLTLMGFSLTHLSGTGIPDLGDFLFIPGTGEMKLEPGTHEDPDQGYRSRY
SHDKEWASPNYYAVELADYGVKAEMTSGVRSGMFRFTYPESDNAFIMIDM
NHTLWQSCEWSNLRMINDSTITGYKLVKGWGPERHVYFTATFSKKLTGLR
FVQDKKPVIYNTSRFRSSYEAWGKNLMACISFDTKAGEEVTVKTAISAVS
TDGARNNMKELDGLTFNELRAKGEALWEKELGKYTLTADRKTKETFYTSA
YHAALHPFIFQDSDGQFRGLDKNIEKAEGFTNYTVFSLWDTYRALHPWFN
LVQQEVNADIANSMLAHYDKSVEKMLPIWSFYGNETWCMIGYHAVSVLAD
MIVKEVKGFDYERAYEAMKTTAMNSNYDCLPEYREMGYVPFDKEAESVSK
TLEYAYDDYCIAQAAKKLGKEDDYHYFLNRALSYQTLIDPETKYMRGRDS
KGDWRTPFTPVAYQGPGSVHGWGDITEGFTMQYTWYVPQDVQGYINEAGK
ELFRKRLDELFTVELPDDIPGAHDIQGRIGAYWHGNEPCHHVAYLYNYLK
EPWKCQKWIRTIVDRFYGNTPDALSGNDDCGQMSAWYMFNCIGFYPVAPS
SNIYNIGSPCAEAITVRMSNGKNIEMTADNWSPKNLYVKELYVNGKKYDK
SYLTYDDIRDGVKLRFVMSGKPNYKRAVSDEAVPPSISLPEKTMKYKSS
Ligand information
Ligand IDMVL
InChIInChI=1S/C8H12N2O4/c11-3-4-5(12)6(13)7(14)8-9-1-2-10(4)8/h1-2,4-7,11-14H,3H2/t4-,5-,6+,7+/m1/s1
InChIKeyRZRDQZQPTISYKY-JWXFUTCRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cn2c(n1)C(C(C(C2CO)O)O)O
OpenEye OEToolkits 1.7.6c1cn2c(n1)[C@H]([C@H]([C@@H]([C@H]2CO)O)O)O
CACTVS 3.385OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nccn12
ACDLabs 12.01n1ccn2c1C(O)C(O)C(O)C2CO
CACTVS 3.385OC[CH]1[CH](O)[CH](O)[CH](O)c2nccn12
FormulaC8 H12 N2 O4
Name(5R,6R,7S,8R)-5-(HYDROXYMETHYL)-5,6,7,8-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL;
Mannoimidazole
ChEMBLCHEMBL1213397
DrugBank
ZINCZINC000003821680
PDB chain6f92 Chain B Residue 804 [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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PDB6f92 Bacteroides thetaiotaomicron generates diverse alpha-mannosidase activities through subtle evolution of a distal substrate-binding motif.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		T69 G70 W184 W343 D344 W383 C392 M393 E531 D633
Binding residue
(residue number reindexed from 1)		T65 G66 W180 W339 D340 W379 C388 M389 E527 D629
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000224 peptide-N4-(N-acetyl-beta-glucosaminyl)asparagine amidase activity
GO:0030246 carbohydrate binding
GO:0046872 metal ion binding
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006516 glycoprotein catabolic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6f92, PDBe:6f92, PDBj:6f92
PDBsum6f92
PubMed29717710
UniProtQ8A0Q6

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