Structure of PDB 3tn7 Chain A Binding Site BS01

Receptor Information

>3tn7 Chain A (length=234) Species: 604354 (Thermococcus sibiricus MM 739)

MKVAVITGASRGIGEAIARALARDGYALALGARSVDRLEKIAHELMQEQG
VEVFYHHLDVSKAESVEEFSKKVLERFGDVDVVVANAGLGYFKRLEELSE
EEFHEMIEVNLLGVWRTLKAFLDSLKRTGGLALVTTSDVSARLIPYGGGY
VSTKWAARALVRTFQIENPDVRFFELRPGAVDTYFGGSKPGKPKEKGYLK
PDEIAEAVRCLLKLPKDVRVEELMLRSVYQRPEY

Ligand information

• Ligand ID: NJP
• InChI: InChI=1S/C21H28N7O18P3/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(45-47(34,35)36)14(31)11(44-21)5-42-49(39,40)46-48(37,38)41-4-10-13(30)15(32)20(43-10)27-2-8(18(23)33)1-9(29)3-27/h1-3,6-7,10-11,13-16,20-21,30-32H,4-5H2,(H8-,22,23,24,25,29,33,34,35,36,37,38,39,40)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
• InChIKey: PDVSLSLEJOIQNF-NNYOXOHSSA-O
• SMILES:
  OpenEye OEToolkits 1.7.0: c1c(c[n+](cc1O)[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)OP(=O)(O)O)O)O)O)C(=O)N
  CACTVS 3.352: NC(=O)c1cc(O)c[n+](c1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
  CACTVS 3.352: NC(=O)c1cc(O)c[n+](c1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
  OpenEye OEToolkits 1.7.0: c1c(c[n+](cc1O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
• Formula: C21 H29 N7 O18 P3
• Name: 5-hydroxy-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
  5-hydroxy-NADP
• ZINC: ZINC000098209228
• PDB chain: 3tn7 Chain A Residue 235

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3tn7 Structural insight into the molecular basis of polyextremophilicity of short-chain alcohol dehydrogenase from the hyperthermophilic archaeon Thermococcus sibiricus.
• Resolution: 1.68 Å
• Binding residue (original residue number in PDB): G8 S10 R11 G12 I13 R33 S34 L58 D59 V60 N86 A87 G88 T135 T136 S137 Y150 K154 P178 G179 A180 V181 T183 Y184 F185
• Binding residue (residue number reindexed from 1): G8 S10 R11 G12 I13 R33 S34 L58 D59 V60 N86 A87 G88 T135 T136 S137 Y150 K154 P178 G179 A180 V181 T183 Y184 F185
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D138 Y150 K154 P193
• Catalytic site (residue number reindexed from 1): D138 Y150 K154 P193

Gene Ontology

Molecular Function

• GO:0016491 oxidoreductase activity

Cellular Component

• GO:0005829 cytosol

External links

• PDB: RCSB:3tn7, PDBe:3tn7, PDBj:3tn7
• PDBsum: 3tn7
• PubMed: 22885278
• UniProt: C6A190