Structure of PDB 3keq Chain A Binding Site BS01

Receptor Information
>3keq Chain A (length=196) Species: 216495 (Streptococcus agalactiae serogroup III) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SIPKATAKRLSLYYRIFKRFNTDGIEKASSKQIADALGIDSATVRRDFSY
FGEYDVKKLMNFFAEILNTTNVMLVGCGNIGRALLHYRFHDRNKMQISMA
FDLDSNDLVGKTTEDGIPVYGISTINDHLIDSDIETAILTVPSTEAQEVA
DILVKAGIKGILSFSPVHLTLPKDIIVQYVDLTSELQTLLYFMNQQ
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 chain3keq Chain A Residue 213 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3keq NAD+ pool depletion as a signal for the Rex regulon involved in Streptococcus agalactiae virulence.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G93 N94 I95 D117 L118 I137 V156 P157 S158 V164 F179 S180
Binding residue
(residue number reindexed from 1)		G78 N79 I80 D102 L103 I122 V141 P142 S143 V149 F164 S165
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003700 DNA-binding transcription factor activity
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:3keq, PDBe:3keq, PDBj:3keq
PDBsum3keq
PubMed34370789
UniProtQ8E565|REX_STRA3 Redox-sensing transcriptional repressor Rex (Gene Name=rex)

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