Structure of PDB 6sxv Chain B Binding Site BS01

Receptor Information
>6sxv Chain B (length=499) Species: 1422 (Geobacillus stearothermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TKKATMIIEKDFKIAEIDKRIYGSFIEHLGRAVYGGIYEPGHPQADENGF
RQDVIELVKELQVPIIRYPGGNFVSGYNWEDGVGPKEQRPRRLDLAWKSV
ETNEIGLNEFMDWAKMVGAEVNMAVNLGTRGIDAARNLVEYCNHPSGSYY
SDLRIAHGYKEPHKIKTWCLGNEMDGPWQIGHKTAVEYGRIACEAAKVMK
WVDPTIELVVCGSSNRNMPTFAEWEATVLDHTYDHVDYISLHQYYGNRDN
DTANYLALSLEMDDFIRSVVAIADYVKAKKRSKKTIHLSFDEWNVWYHSN
EADKLIEPWTVAPPLLEDIYNFEDALLVGCMLITLMKHADRVKIACLAQL
VNVIAPIMTEKNGPAWKQTIYYPFMHASVYGRGVALHPVISSPKYDSKDF
TDVPYLESIAVYNEEKEEVTIFAVNRDMEDALLLECDVRSFEDYRVIEHI
VLEHDNVKQTNSAQSSPVVPHRNGDAQLSDRKVSATLPKLSWNVIRLGK
Ligand information
Ligand IDLXE
InChIInChI=1S/C6H13NO3/c7-4-1-5(9)6(10)3(4)2-8/h3-6,8-10H,1-2,7H2/p+1/t3-,4+,5+,6+/m1/s1
InChIKeyXJKPQBOZNVQXOP-VANKVMQKSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C1C(C(C(C1O)O)CO)[NH3+]
CACTVS 3.385[NH3+][CH]1C[CH](O)[CH](O)[CH]1CO
OpenEye OEToolkits 2.0.7C1[C@@H]([C@H]([C@@H]([C@H]1O)O)CO)[NH3+]
CACTVS 3.385[NH3+][C@H]1C[C@H](O)[C@@H](O)[C@@H]1CO
FormulaC6 H14 N O3
Name[(1~{S},2~{S},3~{S},4~{S})-2-(hydroxymethyl)-3,4-bis(oxidanyl)cyclopentyl]azanium
ChEMBL
DrugBank
ZINC
PDB chain6sxv Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6sxv Rational Design of Mechanism-Based Inhibitors and Activity-Based Probes for the Identification of Retaining alpha-l-Arabinofuranosidases.
Resolution1.402 Å
Binding residue
(original residue number in PDB)		E29 G73 N74 N174 E175 Y246 E294 Q351
Binding residue
(residue number reindexed from 1)		E27 G71 N72 N172 E173 Y244 E292 Q349
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.1.55: non-reducing end alpha-L-arabinofuranosidase.
Gene Ontology
Molecular Function
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0046556 alpha-L-arabinofuranosidase activity
Biological Process
GO:0000272 polysaccharide catabolic process
GO:0031222 arabinan catabolic process
GO:0046373 L-arabinose metabolic process
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6sxv, PDBe:6sxv, PDBj:6sxv
PDBsum6sxv
PubMed32053363
UniProtQ9XBQ3|IABF_GEOSE Intracellular exo-alpha-(1->5)-L-arabinofuranosidase (Gene Name=abfA)

[Back to BioLiP]