Structure of PDB 6smy Chain C Binding Site BS02

Receptor Information
>6smy Chain C (length=294) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AAIAFIGLGQMGSPMASNLLQQGHQLRVFDVNAEAVRHLVDKGATPAANP
AQAAKDAEFIITMLPNGDLVRNVLFGENGVCEGLSTDALVIDMSTIHPLQ
TDKLIADMQAKGFSMMDVPVGRTSANAITGTLLLLAGGTAEQVERATPIL
MAMGSELINAGGPGMGIRVKLINNYMSIALNALSAEAAVLCEALNLPFDV
AVKVMSGTAAGKGHFTTSWPNKVLSGDLSPAFMIDLAHKDLGIALDVANQ
LHVPMPLGAASREVYSQARAAGRGRQDWSAILEQVRVSAGMTAK
Ligand information
Ligand IDLLQ
InChIInChI=1S/C3H8O5S/c4-1-3(5)2-9(6,7)8/h3-5H,1-2H2,(H,6,7,8)/t3-/m0/s1
InChIKeyYPFUJZAAZJXMIP-VKHMYHEASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C(C(CS(=O)(=O)O)O)O
OpenEye OEToolkits 2.0.7C([C@@H](CS(=O)(=O)O)O)O
CACTVS 3.385OC[C@H](O)C[S](O)(=O)=O
CACTVS 3.385OC[CH](O)C[S](O)(=O)=O
FormulaC3 H8 O5 S
Name(2~{S})-2,3-bis(oxidanyl)propane-1-sulfonic acid
ChEMBL
DrugBank
ZINCZINC000001603749
PDB chain6smy Chain C Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6smy Dynamic Structural Changes Accompany the Production of Dihydroxypropanesulfonate by Sulfolactaldehyde Reductase
Resolution2.45 Å
Binding residue
(original residue number in PDB)		G122 R123 K171 N174 N175 S178
Binding residue
(residue number reindexed from 1)		G121 R122 K170 N173 N174 S177
Annotation score5
Enzymatic activity
Enzyme Commision number 1.1.1.373: sulfolactaldehyde 3-reductase.
1.1.1.61: 4-hydroxybutyrate dehydrogenase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0042802 identical protein binding
GO:0047577 4-hydroxybutyrate dehydrogenase activity
GO:0050661 NADP binding
GO:0051287 NAD binding
GO:0061596 3-sulfolactaldehyde reductase activity
Biological Process
GO:0009407 toxin catabolic process
GO:0016054 organic acid catabolic process
GO:0051289 protein homotetramerization
GO:0061720 6-sulfoquinovose(1-) catabolic process to glycerone phosphate and 3-sulfolactaldehyde
GO:1902777 6-sulfoquinovose(1-) catabolic process
Cellular Component
GO:0032991 protein-containing complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6smy, PDBe:6smy, PDBj:6smy
PDBsum6smy
PubMed
UniProtP0A9V8|SQUU_ECOLI 3-sulfolactaldehyde reductase (Gene Name=yihU)

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