Structure of PDB 8qf8 Chain B Binding Site BS01

Receptor Information
>8qf8 Chain B (length=771) Species: 818 (Bacteroides thetaiotaomicron) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NHQVSYFSLQDVKLLSSPFLQAQQTDLHYILALDPDRLSAPFLREAGLTP
KAPSYTNWENTGLDGHIGGHYLSALSMMYAATGDTAIYHRLNYMLNELHR
AQQAVGTGFIGGTPGSLQLWKEIKAGDIRAGGFSLNGKWVPLYNIHKTYA
GLRDAYLYAHSDLARQMLIDLTDWMIDITSGLSDNQMQDMLRSEHGGLNE
TFADVAEITGDKKYLKLARRFSHKVILDPLIKNEDRLNGMHANTQIPKVI
GYKRVAEVSKNDKDWNHAAEWDHAARFFWNTVVNHRSVCIGGNSVREHFH
PSDNFTSMLNDVQGPETCNTYNMLRLTKMLYQNSGDVDNSNKPDPRYVDY
YERALYNHILSSQEPDKGGFVYFTPMRPGHYRVYSQPETSMWCCVGSGLE
NHTKYGEFIYAHQQDTLYVNLFIPSQLNWKEQGVTLTQETLFPDDEKVTL
RIDKAAKKNLTLMIRIPEWAYEITINGKKHTGASTYLPIRRKWKKGDMIT
FHLPMKVSLEQIPDKKDYYAFLYGPIVLATSTGTENLDGIYADDSRGGHI
AHGRQTPLQEIPMLIGNPDSIRHSLHKLSGSKLAFSYDGNVYPTQKSKSL
ELIPFFRLHNSRYAVYFRQASEEQFKTIQEEMATAERKATELANRTVDLI
FPGEQQPESDHSIQYEASETGTHKDRHFRRAKGWFSYNLKIKEEASQLMI
TVRQEDRNKAVILLNNEKLTVHPTVSKADKDGFIRLCYLLPRKLKVGSCE
ILFKPDGTEWTSAVYEVRLLK
Ligand information
Ligand IDUHU
InChIInChI=1S/C6H11NO3/c8-1-2-3-4(7-3)6(10)5(2)9/h2-10H,1H2/t2-,3+,4+,5+,6+/m1/s1
InChIKeySXRBQPPVANNBHT-URLGYRAOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C([C@@H]1[C@H]2[C@H](N2)[C@@H]([C@H]1O)O)O
CACTVS 3.385OC[CH]1[CH](O)[CH](O)[CH]2N[CH]12
CACTVS 3.385OC[C@H]1[C@H](O)[C@@H](O)[C@H]2N[C@@H]12
OpenEye OEToolkits 2.0.7C(C1C2C(N2)C(C1O)O)O
FormulaC6 H11 N O3
Name(1~{S},2~{S},3~{S},4~{S},5~{S})-4-(hydroxymethyl)-6-azabicyclo[3.1.0]hexane-2,3-diol
ChEMBL
DrugBank
ZINC
PDB chain8qf8 Chain B Residue 901 [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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PDB8qf8 beta-l- Arabino furano-cyclitol Aziridines Are Covalent Broad-Spectrum Inhibitors and Activity-Based Probes for Retaining beta-l-Arabinofuranosidases.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		W79 Y164 E215 H262 N264 E318 E337 C414
Binding residue
(residue number reindexed from 1)		W58 Y143 E194 H241 N243 E297 E316 C393
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
Biological Process
GO:0005975 carbohydrate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8qf8, PDBe:8qf8, PDBj:8qf8
PDBsum8qf8
PubMed38051515
UniProtA0A6I0SRL5

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