Structure of PDB 1mx3 Chain A Binding Site BS01

Receptor Information
>1mx3 Chain A (length=326) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPLVALLDGRDCTVEMPILKDVATVAFCDAQSTQEIHEKVLNEAVGALMY
HTITLTREDLEKFKALRIIVRIGSGFDNIDIKSAGDLGIAVCNVPAASVE
ETADSTLCHILNLYRRATWLHQALREGTRVQSVEQIREVASGAARIRGET
LGIIGLGRVGQAVALRAKAFGFNVLFYDPYLSDGVERALGLQRVSTLQDL
LFHSDCVTLHCGLNEHNHHLINDFTVKQMRQGAFLVNTARGGLVDEKALA
QALKEGRIRGAALDVHESEPFSFSQGPLKDAPNLICTPHAAWYSEQASIE
MREEAAREIRRAITGRIPDSLKNCVN
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 chain1mx3 Chain A Residue 1000 [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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PDB1mx3 Transcription Corepressor CtBP Is an NAD+-Regulated Dehydrogenase
Resolution1.95 Å
Binding residue
(original residue number in PDB)		S100 T128 G181 G183 R184 V185 Y203 D204 P205 Y206 H236 C237 G238 N243 T264 A265 R266 H315 W318
Binding residue
(residue number reindexed from 1)		S74 T102 G155 G157 R158 V159 Y177 D178 P179 Y180 H210 C211 G212 N217 T238 A239 R240 H289 W292
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) S124 R266 D290 E295 H315
Catalytic site (residue number reindexed from 1) S98 R240 D264 E269 H289
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:1mx3, PDBe:1mx3, PDBj:1mx3
PDBsum1mx3
PubMed12419229
UniProtQ13363|CTBP1_HUMAN C-terminal-binding protein 1 (Gene Name=CTBP1)

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