Structure of PDB 3s2i Chain G Binding Site BS01

Receptor Information

>3s2i Chain G (length=340) Species: 264198 (Cupriavidus pinatubonensis JMP134)

AMMKAAVVRAFGAPLTIDEVPVPQPGPGQVQVKIEASGVCHTDLHAADGD
WPVKPTLPFIPGHEGVGYVSAVGSGVSRVKEGDRVGVPWLYSACGYCEHC
LQGWETLCEKQQNTGYSVNGGYGEYVVADPNYVGLLPDKVGFVEIAPILC
AGVTVYKGLKVTDTRPGQWVVISGIGGLGHVAVQYARAMGLRVAAVDIDD
AKLNLARRLGAEVAVNARDTDPAAWLQKEIGGAHGVLVTAVSPKAFSQAI
GMVRRGGTIALNGLPPGDFGTPIFDVVLKGITIRGSIVGTRSDLQESLDF
AAHGDVKATVSTAKLDDVNDVFGRLREGKVEGRVVLDFSR

Ligand information

• Ligand ID: NAD
• InChI: InChI=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
• InChIKey: BAWFJGJZGIEFAR-NNYOXOHSSA-N
• SMILES:
  CACTVS 3.341: NC(=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 1.5.0: c1cc(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 3.341: NC(=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 1.5.0: c1cc(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
• Formula: C21 H27 N7 O14 P2
• Name: NICOTINAMIDE-ADENINE-DINUCLEOTIDE
• ChEMBL: CHEMBL1234613
• DrugBank: DB14128
• PDB chain: 3s2i Chain G Residue 1250

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3s2i Crystal structures and furfural reduction mechanism of a bacterial zinc-dependent alcohol dehydrogenase
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): H43 T44 H47 T156 G179 L180 D199 I200 T241 A242 V243 S244 A247 N264 G265 L266 S288 I289 V290
• Binding residue (residue number reindexed from 1): H41 T42 H45 T154 G177 L178 D197 I198 T239 A240 V241 S242 A245 N262 G263 L264 S286 I287 V288
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): C42 H43 T44 H47 H65 E66 C96 C99 C102 C110 Q114 C152 T156 R335
• Catalytic site (residue number reindexed from 1): C40 H41 T42 H45 H63 E64 C94 C97 C100 C108 Q112 C150 T154 R333
• Enzyme Commision number: 1.1.1.1: alcohol dehydrogenase.

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0008270 zinc ion binding
• GO:0016491 oxidoreductase activity
• GO:0046872 metal ion binding

External links

• PDB: RCSB:3s2i, PDBe:3s2i, PDBj:3s2i
• PDBsum: 3s2i
• UniProt: Q46UZ9