Structure of PDB 8h2a Chain G Binding Site BS01

Receptor Information
>8h2a Chain G (length=365) Species: 320324 (Formosa agariphila) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SIISKCAIAKGDGTFSIETVQVESPKADEVLVKVKAAGLCHTDHDSLNWG
KPIVMGHEGAGFVEQVGSAVTNLNVGDYVILNWATPCMTCFQCQEGNQHI
CESNSPVTAGTPGHAHLEGTTWNDTPIERSFNIGTLSEYTLVKASACVKI
ETNMPMPSASIISCGVMTGYGSVVNSAKLQAGSSAVVLGTGGVGLNVIQG
ARISGAAKIIAIDINQERLDMALQFGATHTILADKNDIGLLKASEDVKKL
TNGRGADYAFECTAIPALGAAPLAMIRNAGTAVQVSGIEEEITIDMRLFE
WDKIYINPLYGKCRPQVDFPKLVSLYEKGDLMLDEMITRTYPLENLQQAF
DDMLTGKNAKGVIIF
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 chain8h2a Chain G 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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PDB8h2a Crystal structure of alcohol dehydrogenase from Formosa agariphila
Resolution2.5 Å
Binding residue
(original residue number in PDB)		C41 H42 T43 C169 G194 G196 G197 V198 D218 I219 R223 C267 T268 A269 I270 L273 V290 S291 M358
Binding residue
(residue number reindexed from 1)		C40 H41 T42 C164 G189 G191 G192 V193 D213 I214 R218 C262 T263 A264 I265 L268 V285 S286 M353
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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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8h2a, PDBe:8h2a, PDBj:8h2a
PDBsum8h2a
PubMed
UniProtT2KM87

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