Structure of PDB 1hku Chain A Binding Site BS01

Receptor Information

>1hku Chain A (length=331) Species: 10116 (Rattus norvegicus)

PRPLVALLDGRDCTVEMPILKDVATVAFCDAQSTQEIHEKVLNEAVGALM
YHTITLTREDLEKFKALRIIVRIGSGFDNIDIKSAGDLGIAVCNVPAASV
EETADSTLCHILNLYRRTTWLHQALREGTRVQSVEQIREVASGAARIRGE
TLGIIGLGRVGQAVALRAKAFGFNVLFYDPYLSDGIERALGLQRVSTLQD
LLFHSDCVTLHCGLNEHNHHLINDFTVKQMRQGAFLVNTARGGLVDEKAL
AQALKEGRIRGAALDVHESEPFSFSQGPLKDAPNLICTPHAAWYSEQASI
EMREEAAREIRRAITGRIPDSLKNCVNKDHL

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: 1hku Chain A Residue 600

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1hku Ctbp/Bars: A Dual-Function Protein Involved in Transcription Co-Repression and Golgi Membrane Fission
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): S89 T117 G170 G172 R173 V174 Y192 D193 P194 Y195 C226 N232 T253 A254 R255 H304 W307 L345
• Binding residue (residue number reindexed from 1): S75 T103 G156 G158 R159 V160 Y178 D179 P180 Y181 C212 N218 T239 A240 R241 H290 W293 L331
• Annotation score: 4
• Binding affinity: MOAD: ic50~65nM

Enzymatic activity

• Catalytic site (original residue number in PDB): S113 R255 D279 E284 H304
• Catalytic site (residue number reindexed from 1): S99 R241 D265 E270 H290
• Enzyme Commision number: 1.1.1.-

Gene Ontology

Molecular Function

• GO:0003714 transcription corepressor activity
• GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
• GO:0051287 NAD binding

External links

• PDB: RCSB:1hku, PDBe:1hku, PDBj:1hku
• PDBsum: 1hku
• PubMed: 12805226
• UniProt: Q9Z2F5|CTBP1_RAT C-terminal-binding protein 1 (Gene Name=Ctbp1)