Structure of PDB 8h2b Chain D Binding Site BS01

Receptor Information
>8h2b Chain D (length=370) Species: 63186 (Zobellia galactanivorans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SIQSKSAVAKGDGSFTITHVTVAEPKADELLVKIKAAGLCHTDYDSLSWG
KPIVMGHEGAGVVEKVGSDIKDLKKGDQVLLNWATPCMHCFQCQEGNQHI
CENNSPVVAGGNGHTPGHAHLEGSQWEGKPIERSFNLGTLSEYALVKESA
VVKIEEENLNFSAASIISCGVMTGYGSVVNSAKLAAGSSAVILGCGGVGL
NVINACEISGAGRIIAVDINPNKLELAKQFGATDVILADKTDVGLANVAE
QVKEVLGGRGADYAFECTAIPALGAAPLAMVRNAGTAVQVSGIEEDITID
MRLFEWDKIYINPLYGKCRPQIDFPKLMQLYKKGDLKLDEMITKEYKLDD
LQQALDDMLAGKNAKGVVVF
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 chain8h2b Chain D Residue 401 [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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PDB8h2b Crystal structure of alcohol dehydrogenase from Zobellia galactanivorans
Resolution2.1 Å
Binding residue
(original residue number in PDB)		T174 G195 G197 V199 D219 I220 C268 A270 L274 V291 S292 L315 Y316
Binding residue
(residue number reindexed from 1)		T173 G194 G196 V198 D218 I219 C267 A269 L273 V290 S291 L314 Y315
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.1: alcohol dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004022 alcohol dehydrogenase (NAD+) activity
GO:0008270 zinc ion binding
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0051903 S-(hydroxymethyl)glutathione dehydrogenase [NAD(P)+] activity
Biological Process
GO:0046294 formaldehyde catabolic process
Cellular Component
GO:0005829 cytosol

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Biological Process
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Cellular Component
External links
PDB RCSB:8h2b, PDBe:8h2b, PDBj:8h2b
PDBsum8h2b
PubMed
UniProtG0L712

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