Structure of PDB 1hl3 Chain A Binding Site BS02

Receptor Information
>1hl3 Chain A (length=331) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRPLVALLDGRDCTVEMPILKDVATVAFCDAQSTQEIHEKVLNEAVGALM
YHTITLTREDLEKFKALRIIVRIGSGFDNIDIKSAGDLGIAVCNVPAASV
EETADSTLCHILNLYRRTTWLHQALREGTRVQSVEQIREVASGAARIRGE
TLGIIGLGRVGQAVALRAKAFGFNVLFYDPYLSDGIERALGLQRVSTLQD
LLFHSDCVTLHCGLNEHNHHLINDFTVKQMRQGAFLVNTARGGLVDEKAL
AQALKEGRIRGAALDVHESEPFSFSQGPLKDAPNLICTPHAAWYSEQASI
EMREEAAREIRRAITGRIPDSLKNCVNKDHL
Ligand information
Ligand IDNAD
InChIInChI=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
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=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 1.5.0c1cc(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 3.341NC(=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 1.5.0c1cc(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
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain1hl3 Chain A Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1hl3 Ctbp/Bars: A Dual-Function Protein Involved in Transcription Co-Repression and Golgi Membrane Fission
Resolution3.1 Å
Binding residue
(original residue number in PDB)		T117 G172 R173 V174 D193 Y195 H225 C226 G227 N232 T253 A254 R255 D279 H304
Binding residue
(residue number reindexed from 1)		T103 G158 R159 V160 D179 Y181 H211 C212 G213 N218 T239 A240 R241 D265 H290
Annotation score4
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

View graph for
Molecular Function
External links
PDB RCSB:1hl3, PDBe:1hl3, PDBj:1hl3
PDBsum1hl3
PubMed12805226
UniProtQ9Z2F5|CTBP1_RAT C-terminal-binding protein 1 (Gene Name=Ctbp1)

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