Structure of PDB 8h2a Chain D Binding Site BS01

Receptor Information
>8h2a Chain D (length=364) Species: 320324 (Formosa agariphila) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IISKCAIAKGDGTFSIETVQVESPKADEVLVKVKAAGLCHTDHDSLNWGK
PIVMGHEGAGFVEQVGSAVTNLNVGDYVILNWATPCMTCFQCQEGNQHIC
ESNSPVTAGTPGHAHLEGTTWNDTPIERSFNIGTLSEYTLVKASACVKIE
TNMPMPSASIISCGVMTGYGSVVNSAKLQAGSSAVVLGTGGVGLNVIQGA
RISGAAKIIAIDINQERLDMALQFGATHTILADKNDIGLLKASEDVKKLT
NGRGADYAFECTAIPALGAAPLAMIRNAGTAVQVSGIEEEITIDMRLFEW
DKIYINPLYGKCRPQVDFPKLVSLYEKGDLMLDEMITRTYPLENLQQAFD
DMLTGKNAKGVIIF
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 D Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8h2a Crystal structure of alcohol dehydrogenase from Formosa agariphila
Resolution2.5 Å
Binding residue
(original residue number in PDB)		T173 G194 G196 G197 V198 D218 I219 R223 T268 I270 L273 V290 S291 Y315
Binding residue
(residue number reindexed from 1)		T167 G188 G190 G191 V192 D212 I213 R217 T262 I264 L267 V284 S285 Y309
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:8h2a, PDBe:8h2a, PDBj:8h2a
PDBsum8h2a
PubMed
UniProtT2KM87

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