Structure of PDB 3i3o Chain E Binding Site BS02

Receptor Information

>3i3o Chain E (length=279) Species: 261594 (Bacillus anthracis str. 'Ames Ancestor')

MPAQHQNKQPGIESLMNPLPQFEDPNYKGSEKLKGKNVLITGGDSGIGRA
VSIAFAKEGANIAIAYLDEEGDANETKQYVEKEGVKCVLLPGDLSDEQHC
KDIVQETVRQLGSLNILVNNVAQQYPQQGLEYITAEQLEKTFRINIFSYF
HVTKAALSHLKQGDVIINTASIVAYEGNETLIDYSATKGAIVAFTRSLSQ
SLVQKGIRVNGVAPGPIWTPLIPSSFDEKKVSQFGSNVPMQRPGQPYELA
PAYVYLASSDSSYVTGQMIHVNGGVIVNG

Ligand information

• Ligand ID: NAE
• InChI: InChI=1S/C24H31N7O15P2/c1-10(32)4-11-2-3-30(5-12(11)21(26)37)23-18(35)16(33)13(44-23)6-42-47(38,39)46-48(40,41)43-7-14-17(34)19(36)24(45-14)31-9-29-15-20(25)27-8-28-22(15)31/h2-3,5,8-9,13-14,16-19,23-24,33-36H,4,6-7H2,1H3,(H5-,25,26,27,28,37,38,39,40,41)/t13-,14-,16-,17-,18-,19-,23-,24-/m1/s1
• InChIKey: SGHBFOOIAAJJMI-YDKVLQLQSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(=O)Cc1cc[n+](cc1C(=O)N)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O
  OpenEye OEToolkits 1.5.0: CC(=O)Cc1cc[n+](cc1C(=O)N)[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
  CACTVS 3.341: CC(=O)Cc1cc[n+](cc1C(N)=O)[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
  CACTVS 3.341: CC(=O)Cc1cc[n+](cc1C(N)=O)[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
• Formula: C24 H31 N7 O15 P2
• Name: NICOTINAMIDE ADENINE DINUCLEOTIDE ACETONE ADDUCT
• DrugBank: DB02732
• PDB chain: 3i3o Chain E Residue 311

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3i3o 2.06 Angstrom resolution crystal structure of a short chain dehydrogenase from Bacillus anthracis str. 'Ames Ancestor' in complex with NAD-acetone
• Resolution: 2.06 Å
• Binding residue (original residue number in PDB): P19 D53 S54 G55 I56 Y75 L76 E78 G101 D102 L103 N129 V130 A131 Q132 Q133 I153 T178 S180 Y193 K197 P223 I226 T228 P229 L230
• Binding residue (residue number reindexed from 1): P10 D44 S45 G46 I47 Y66 L67 E69 G92 D93 L94 N120 V121 A122 Q123 Q124 I144 T169 S171 Y184 K188 P214 I217 T219 P220 L221
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): G55 S180 L190 Y193 K197 K238
• Catalytic site (residue number reindexed from 1): G46 S171 L181 Y184 K188 K229

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:3i3o, PDBe:3i3o, PDBj:3i3o
• PDBsum: 3i3o
• UniProt: A0A6L8PL20