Structure of PDB 6f90 Chain C Binding Site BS02

Receptor Information
>6f90 Chain C (length=692) Species: 818 (Bacteroides thetaiotaomicron) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EITKYVNPFIGTGGNNYPGATSPFGMIQLSPDTSEAPNWGDASGYDYNRN
TIFGFSHTRLSGTGASDLIDITLMPTSSGRTSSAFTHDEEKARPGYYQVM
LKDENINAELTTTQRNGIHRYQYPAGKDAEIILDMDHSADKGSWGRRIIN
SQIRILNDHAVEGYRIITGWAKLRKIYFYMEFSSPILTSTLRDGGRVHEN
TAVINGTNLHGCFRFGQLNGKPLTCKVALSSVSMENARQNMEQEAPHWDF
DRYVAAADADWEKQLGKIEVKGTEVQKEIFYTALYHTMIQPNTMSDVNGE
YMAADYTTRKVANNETHYTTFSLWDTFRASHPLYTLLEPERVTDFVKSMI
RQYEYYGYLPIWQLWGQDNYCMIGNHSIPVITDAILKGIPGIDMEKAYEA
VYNSSVTSHPNSPFEVWEKYGFMPENIQTQSVSITLEQAFDDWCVAQLAA
KLNKDADYQRFHKRSEYYRNLFHPKTKFFQSKNDKGEWIEPFDPYQYGGN
GGHPFTEGNAWQYFWYVPHNIQALMELTGGTKAFEQKLDTFFTSGFVGQY
AHGNEPSHHVAYLYNFAGQPWKTQKYVSHILNTLYNNTSSGYAGNDDCGQ
MSAWYVFSAMGFYPVNPADGRYIIGSPLLDECTLKLAGNKEFRIRTIRKS
PEDIYIQSVTLNGKKHKDFFITHQDIMNGGTMVFKMGKKPSG
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 chain6f90 Chain C Residue 802 [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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PDB6f90 Bacteroides thetaiotaomicron generates diverse alpha-mannosidase activities through subtle evolution of a distal substrate-binding motif.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		T91 G92 W352 D353 W390 C399 M400 E535 D637
Binding residue
(residue number reindexed from 1)		T63 G64 W324 D325 W362 C371 M372 E507 D597
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0030246 carbohydrate binding
Biological Process
GO:0005975 carbohydrate metabolic process

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:6f90, PDBe:6f90, PDBj:6f90
PDBsum6f90
PubMed29717710
UniProtQ8A325

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