Structure of PDB 7ag4 Chain E Binding Site BS01

Receptor Information
>7ag4 Chain E (length=417) Species: 99287 (Salmonella enterica subsp. enterica serovar Typhimurium str. LT2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHSSGLVPRGSHMKWFNTLSHNRWLEQETDRIFNFGKNAVVPTGFGWLGN
KGQIKEEMGTHLWITARMLHVYSVAASMGRPGAYDLVDHGIKAMNGALRD
KKYGGWYACVNDQGVVDASKQGYQHFFALLGAASAVTTGHPEARKLLDYT
IEVIEKYFWSEEEQMCLESWDEAFSQTEDYRGGNANMHAVEAFLIVYDVT
HDKKWLDRALRIASVIIHDVARNGDYRVNEHFDSQWNPIRDYNKDRAYGG
TPGAWIEWGRLMLHLHAALEARFETPPAWLLEDAKGLFHATIRDAWAPDG
ADGFVYSVDWDGKPIVRERVRWPIVEAMGTAYALYTLTDDSQYEEWYQKW
WDYCIKYLMDYENGSWWQELDADNKVTTWDGKQDIYHLLHCLVIPRLPLA
PGLAPAVAAGLLDINAK
Ligand information
Ligand IDRB8
InChIInChI=1S/C6H12O8S/c7-2-6(10)5(9)4(8)3(14-6)1-15(11,12)13/h3-5,7-10H,1-2H2,(H,11,12,13)/t3-,4-,5+,6-/m1/s1
InChIKeyQTQNAYQDKCBJTC-ARQDHWQXSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC[C]1(O)O[CH](C[S](O)(=O)=O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7C(C1C(C(C(O1)(CO)O)O)O)S(=O)(=O)O
OpenEye OEToolkits 2.0.7C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)S(=O)(=O)O
CACTVS 3.385OC[C@@]1(O)O[C@H](C[S](O)(=O)=O)[C@@H](O)[C@@H]1O
FormulaC6 H12 O8 S
Name6-deoxy-6-sulfo-D-fructose;
[(2~{S},3~{S},4~{S},5~{R})-5-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxolan-2-yl]methanesulfonic acid
ChEMBL
DrugBank
ZINCZINC000096095523
PDB chain7ag4 Chain E Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ag4 Molecular Basis of Sulfosugar Selectivity in Sulfoglycolysis.
Resolution2.13 Å
Binding residue
(original residue number in PDB)		W51 R55 Y111 H176 W316 D380 H383
Binding residue
(residue number reindexed from 1)		W63 R67 Y123 H188 W322 D384 H387
Annotation score5
Enzymatic activity
Enzyme Commision number 5.3.1.31: sulfoquinovose isomerase.
Gene Ontology
Molecular Function
GO:0016853 isomerase activity
GO:0061593 sulfoquinovose isomerase activity
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0061720 6-sulfoquinovose(1-) catabolic process to glycerone phosphate and 3-sulfolactaldehyde
GO:1902777 6-sulfoquinovose(1-) catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7ag4, PDBe:7ag4, PDBj:7ag4
PDBsum7ag4
PubMed33791429
UniProtQ8ZKT7|SQUS_SALTY Sulfoquinovose isomerase (Gene Name=yihS)

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