Structure of PDB 6yqh Chain AAA Binding Site BS01

Receptor Information
>6yqh Chain AAA (length=773) Species: 226186 (Bacteroides thetaiotaomicron VPI-5482) [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
RIDKAAKKNLTLMIRIPEWAYEITINGKKHLSDIQTGASTYLPIRRKWKK
GDMITFHLPMKVSLEQIPDKKDYYAFLYGPIVLATSTGTENLDGIYADDS
RGGHIAHGRQTPLQEIPMLIGNPDSIRHSLHKLSGSKLAFSYDGNVYPTQ
SLELIPFFRLHNSRYAVYFRQASEEQFKTIQEEMATAERKATELANRTVD
LIFPGEQQPESDHSIQYEASETGTHKDRHFRRAKGWFSYNLKIKEEASQL
MITVRQEDRNKAVILLNNEKLTVHPTVSKADKDGFIRLCYLLPRKLKVGS
CEILFKPDGTEWTSAVYEVRLLK
Ligand information
Ligand IDPJ5
InChIInChI=1S/C6H12O4/c7-2-3-1-4(8)6(10)5(3)9/h3-10H,1-2H2/t3-,4-,5-,6-/m0/s1
InChIKeyPHKHGSSZAJVEQK-BXKVDMCESA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC[CH]1C[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7C1C(C(C(C1O)O)O)CO
OpenEye OEToolkits 2.0.7C1[C@H]([C@@H]([C@H]([C@H]1O)O)O)CO
CACTVS 3.385OC[C@@H]1C[C@H](O)[C@H](O)[C@H]1O
FormulaC6 H12 O4
Name(1~{S},2~{S},3~{S},4~{S})-4-(hydroxymethyl)cyclopentane-1,2,3-triol
ChEMBL
DrugBank
ZINC
PDB chain6yqh Chain AAA Residue 1204 [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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PDB6yqh Cysteine Nucleophiles in Glycosidase Catalysis: Application of a Covalent beta-l-Arabinofuranosidase Inhibitor.
Resolution1.41 Å
Binding residue
(original residue number in PDB)		Y166 E217 H264 N266 E320 E339 Y395 C416 Q689
Binding residue
(residue number reindexed from 1)		Y143 E194 H241 N243 E297 E316 Y372 C393 Q658
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0046872 metal ion binding
Biological Process
GO:0005975 carbohydrate metabolic process

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:6yqh, PDBe:6yqh, PDBj:6yqh
PDBsum6yqh
PubMed33528085
UniProtQ8AAW3

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