Structure of PDB 5u8p Chain B Binding Site BS01

Receptor Information

>5u8p Chain B (length=292) Species: 216591 (Burkholderia cenocepacia J2315)

GLTNPVDLYPKPPFPHQVQAPPGLASRMQPRPDHGEQSYRGRGRLVGRKT
LVTGGDSGIGRAAAIAFAREGADVAIGYLPVEESDAREVVALIRAAGRQA
VALPGDIRDETFCQRLVARAAEALGGLDILVNNAARQQALDSIGEMTTEH
FDATVKTNLYGMFWITKAAIPHLPPGASIINTTSVQAVRASANLLDYATT
KAGIIAFTRSLAKQLGPRGIRVNAVAPGPYWTPLQSSGGQPPETVVNYAA
GSPYGRPGQPAEIAPLYVALAASETSYANGQVWGADGGLGIF

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: 5u8p Chain B Residue 400

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5u8p Crystal structure of a short chain dehydrogenase from Burkholderia cenocepacia J2315 in complex with NAD
• Resolution: 1.4 Å
• Binding residue (original residue number in PDB): G90 D92 S93 G94 I95 L115 E118 G141 D142 I143 N169 A170 A171 T218 S220 Y233 K237 P263 G264 P265 Y266 T268 L270 Q271
• Binding residue (residue number reindexed from 1): G54 D56 S57 G58 I59 L79 E82 G105 D106 I107 N133 A134 A135 T182 S184 Y197 K201 P227 G228 P229 Y230 T232 L234 Q235
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): G94 S220 L230 Y233 K237 P278
• Catalytic site (residue number reindexed from 1): G58 S184 L194 Y197 K201 P242

Gene Ontology

Molecular Function

• GO:0016491 oxidoreductase activity

External links

• PDB: RCSB:5u8p, PDBe:5u8p, PDBj:5u8p
• PDBsum: 5u8p
• UniProt: B4EEE3