Structure of PDB 6smy Chain D Binding Site BS01

Receptor Information
>6smy Chain D (length=289) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AAIAFIGLGQMGSPMASNLLQQGHQLRVFDVNLVDKGATPAANPAQAAKD
AEFIITMLPNGDLVRNVLFGENGVCEGLSTDALVIDMSTIHPLQTDKLIA
DMQAKGFSMMDVPVGRTSANAITGTLLLLAGGTAEQVERATPILMAMGSE
LINAGGPGMGIRVKLINNYMSIALNALSAEAAVLCEALNLPFDVAVKVMS
GTAAGKGHFTTSWPNKVLSGDLSPAFMIDLAHKDLGIALDVANQLHVPMP
LGAASREVYSQARAAGRGRQDWSAILEQVRVSAGMTAKV
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain6smy Chain C Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6smy Dynamic Structural Changes Accompany the Production of Dihydroxypropanesulfonate by Sulfolactaldehyde Reductase
Resolution2.45 Å
Binding residue
(original residue number in PDB)		A232 F233 L237 K240
Binding residue
(residue number reindexed from 1)		A225 F226 L230 K233
Annotation score4
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

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

[Back to BioLiP]