Structure of PDB 5aee Chain A Binding Site BS03

Receptor Information
>5aee Chain A (length=667) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QFHQNNDSFTLHFQQRLILTHSKDNPCLWIGSGIADIDMFRGNFSIKDKL
QEKIALTDAIVSQSPDGWLIHFSRGSDISATLNISADDQGRLLLELQNDN
LNHNRIWLRLAAQPEDHIYGCGEQFSYFDLRGKPFPLWTSEQGVGRNKQT
YVTWQADCKENAGGDYYWTFFPQPTFVSTQKYYCHVDNSCYMNFDFSAPE
YHELALWEDKATLRFECADTYISLLEKLTALLGRQPELPDWIYDGVTLGI
QGGTEVCQKKLDTMRNAGVKVNGIWAQDWSGIRMTSFGKRVMWNWKWNSE
NYPQLDSRIKQWNQEGVQFLAYINPYVASDKDLCEEAAQHGYLAKDASGG
DYLVEFGEFYGGVVDLTNPEAYAWFKEVIKKNMIELGCGGWMADFGEYLP
TDTYLHNGVSAEIMHNAWPALWAKCNYEALEETGKLGEILFFMRAGSTGS
QKYSTMMWAGNQNVDWSLDDGLASVVPAALSLAMTGHGLHHSDIGGYTTL
FEMKRSKELLLRWCDFSAFTPMMRTHEGNRPGDNWQFDGDAETIAHFARM
TTVFTTLKPYLKEAVALNAKSGLPVMRPLFLHYEDDAHTYTLKYQYLLGR
DILVAPVHEEGRSDWTLYLPEDNWVHAWTGEAFRGGEVTVNAPIGKPPVF
YRADSEWAALFASLKSI
Ligand information
Ligand IDNSQ
InChIInChI=1S/C12H15NO10S/c14-9-8(5-24(19,20)21)23-12(11(16)10(9)15)22-7-3-1-6(2-4-7)13(17)18/h1-4,8-12,14-16H,5H2,(H,19,20,21)/t8-,9-,10+,11-,12+/m1/s1
InChIKeyJRVQBBIDMNDOQV-ZIQFBCGOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1[N+](=O)[O-])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CS(=O)(=O)O)O)O)O
CACTVS 3.385O[C@H]1[C@H](O)[C@@H](C[S](O)(=O)=O)O[C@H](Oc2ccc(cc2)[N+]([O-])=O)[C@@H]1O
OpenEye OEToolkits 1.7.6c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CS(=O)(=O)O)O)O)O
CACTVS 3.385O[CH]1[CH](O)[CH](C[S](O)(=O)=O)O[CH](Oc2ccc(cc2)[N+]([O-])=O)[CH]1O
FormulaC12 H15 N O10 S
Name4-nitrophenyl alpha-D-6-sulfoquinovoside;
4-NITROPHENYL-ALPHA-D-SULFOQUINOVOSIDE
ChEMBL
DrugBank
ZINCZINC000263620619
PDB chain5aee Chain A Residue 1681 [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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PDB5aee Yihq is a Sulfoquinovosidase that Cleaves Sulfoquinovosyl Diacylglyceride Sulfolipids.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		Q288 R301 V302 W304 Y333 M403 D405 F406 Y409 R455 W469 N472 Y508 H537
Binding residue
(residue number reindexed from 1)		Q277 R290 V291 W293 Y322 M392 D394 F395 Y398 R444 W458 N461 Y497 H526
Annotation score2
Enzymatic activity
Enzyme Commision number 3.2.1.199: sulfoquinovosidase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0030246 carbohydrate binding
GO:1990929 sulfoquinovosidase activity
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0061720 6-sulfoquinovose(1-) catabolic process to glycerone phosphate and 3-sulfolactaldehyde

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5aee, PDBe:5aee, PDBj:5aee
PDBsum5aee
PubMed26878550
UniProtP32138|SQASE_ECOLI Sulfoquinovosidase (Gene Name=yihQ)

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