Structure of PDB 2ome Chain D Binding Site BS01

Receptor Information
>2ome Chain D (length=330) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RPLVALLDGRDCTVEMPILKDLATVAFCDAQSTQEIHEKVLNEAVGAMMY
HTITLTREDLEKFKALRVIVRIGSGYDNVDIKAAGELGIAVCNIPSAAVE
ETADSTICHILNLYRRNTWLYQALREGTRVQSVEQIREVASGAARIRGET
LGLIGFGRTGQAVAVRAKAFGFSVIFYDPYLQDGIERSLGVQRVYTLQDL
LYQSDCVSLHCNLNEHNHHLINDFTIKQMRQGAFLVNAARGGLVDEKALA
QALKEGRIRGAALDVHESEPFSFAQGPLKDAPNLICTPHTAWYSEQASLE
MREAAATEIRRAITGRIPESLRNCVNKEFF
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 chain2ome Chain D Residue 901 [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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PDB2ome Crystal structure of human CTBP2 dehydrogenase complexed with NAD(H)
Resolution2.8 Å
Binding residue
(original residue number in PDB)		T134 R190 T191 Y209 D210 P211 Y212 C243 N244 N246 N249 A270 A271 R272 A323 W324
Binding residue
(residue number reindexed from 1)		T102 R158 T159 Y177 D178 P179 Y180 C211 N212 N214 N217 A238 A239 R240 A291 W292
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) A130 R272 D296 E301 H321
Catalytic site (residue number reindexed from 1) A98 R240 D264 E269 H289
Enzyme Commision number ?
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:2ome, PDBe:2ome, PDBj:2ome
PDBsum2ome
PubMed
UniProtP56545|CTBP2_HUMAN C-terminal-binding protein 2 (Gene Name=CTBP2)

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