Structure of PDB 3wgg Chain A Binding Site BS01

Receptor Information
>3wgg Chain A (length=213) Species: 509192 (Thermoanaerobacter ethanolicus JW 200) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTIVSMAVIRRLPRYHRYLEELLKNDVKRISSRELSEKMGVTASQIRQDL
NNFGGFGQQGYGYNVEELYNNLTKILGLDKTYNTIIIGAGNLGQAIANYT
SFEKSGFNLKGIFDINPRLFGLKIRDVEVMDVETVEDFIARNKIDIGILC
IPKDNAQYTADRLVRAGIKAIWNFLPIDLKVPDDVILENVHLSDSLFTVS
YRLNEEELFKKLK
Ligand information
Ligand ID8NA
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-OPDHFMQKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(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 3.385NC(=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
CACTVS 3.385NC(=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 1.7.6c1cc(c[n+](c1)[C@@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=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
Namealpha-Diphosphopyridine nucleotide;
alpha-NAD
ChEMBL
DrugBank
ZINC
PDB chain3wgg Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3wgg Binding mode of the oxidized alpha-anomer of NAD(+) to RSP, a Rex-family repressor
Resolution2.1 Å
Binding residue
(original residue number in PDB)		I90 G93 N94 L95 D117 I118 I154 P155 F177 P179
Binding residue
(residue number reindexed from 1)		I87 G90 N91 L92 D114 I115 I151 P152 F174 P176
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.40,Kd=39.9uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003677 DNA binding
GO:0003700 DNA-binding transcription factor activity
GO:0046872 metal ion binding
Biological Process
GO:0006355 regulation of DNA-templated transcription
GO:0045892 negative regulation of DNA-templated transcription
GO:0051775 response to redox state
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3wgg, PDBe:3wgg, PDBj:3wgg
PDBsum3wgg
PubMed25527330
UniProtD5KM69

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