Structure of PDB 3ijr Chain A Binding Site BS01

Receptor Information

>3ijr Chain A (length=281) Species: 261594 (Bacillus anthracis str. 'Ames Ancestor')

VTMPAQHQNKQPGIESLMNPLPQFEDPNYKGSEKLKGKNVLITGGDSGIG
RAVSIAFAKEGANIAIAYLDEEGDANETKQYVEKEGVKCVLLPGDLSDEQ
HCKDIVQETVRQLGSLNILVNNVAQQYPQQGLEYITAEQLEKTFRINIFS
YFHVTKAALSHLKQGDVIINTASIVAYEGNETLIDYSATKGAIVAFTRSL
SQSLVQKGIRVNGVAPGPIWTPLIPSSFDEKKVSQFGSNVPMQRPGQPYE
LAPAYVYLASSDSSYVTGQMIHVNGGVIVNG

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: 3ijr Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3ijr 2.05 Angstrom resolution crystal structure of a short chain dehydrogenase from Bacillus anthracis str. 'Ames Ancestor' in complex with NAD+
• Resolution: 2.05 Å
• Binding residue (original residue number in PDB): D53 S54 G55 I56 Y75 L76 E78 G101 D102 L103 N129 V130 A131 Q132 I153 T178 S180 Y193 K197 P223 G224 I226 T228 L230 I231
• Binding residue (residue number reindexed from 1): D46 S47 G48 I49 Y68 L69 E71 G94 D95 L96 N122 V123 A124 Q125 I146 T171 S173 Y186 K190 P216 G217 I219 T221 L223 I224
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): G55 S180 L190 Y193 K197 K238
• Catalytic site (residue number reindexed from 1): G48 S173 L183 Y186 K190 K231

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0016491 oxidoreductase activity
• GO:0016614 oxidoreductase activity, acting on CH-OH group of donors
• GO:0046872 metal ion binding

External links

• PDB: RCSB:3ijr, PDBe:3ijr, PDBj:3ijr
• PDBsum: 3ijr
• UniProt: A0A6L8PL20