Structure of PDB 6smy Chain C Binding Site BS01

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 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
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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)		G10 Q11 M12 F30 D31 V32 M64 L65 T96 V121 R123 T124
Binding residue
(residue number reindexed from 1)		G9 Q10 M11 F29 D30 V31 M63 L64 T95 V120 R122 T123
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

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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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