Structure of PDB 3wgi Chain D Binding Site BS03

Receptor Information
>3wgi Chain D (length=217) 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
YRLNEEELFKKLKGETA
Ligand information
Ligand IDNAJ
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
OpenEye OEToolkits 1.7.5c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)([O-])OCC3C(C(C(O3)n4cnc5c4nc[nH+]c5N)O)O)O)O)C(=O)N
OpenEye OEToolkits 1.7.5c1cc(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)n4cnc5c4nc[nH+]c5N)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)[nH+]cnc45)[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)[nH+]cnc45)[CH](O)[CH]2O
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE (ACIDIC FORM)
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain3wgi Chain D Residue 900 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3wgi Distinct structural features of Rex-family repressors to sense redox levels in anaerobes and aerobes.
Resolution3.25 Å
Binding residue
(original residue number in PDB)		G91 G93 N94 L95 D117 I118 V135 C153 I154 P155 F177 L195 S196
Binding residue
(residue number reindexed from 1)		G88 G90 N91 L92 D114 I115 V132 C150 I151 P152 F174 L192 S193
Annotation score4
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:3wgi, PDBe:3wgi, PDBj:3wgi
PDBsum3wgi
PubMed25463021
UniProtD5KM69

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