Structure of PDB 4u0v Chain A Binding Site BS01

Receptor Information
>4u0v Chain A (length=243) Species: 224308 (Bacillus subtilis subsp. subtilis str. 168) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMNINKQSPIPIYYQIMEQLKTQIKNGELQPDMPLPSEREYAEQFGISRM
TVRQALSNLVNEGLLYRLKGRGTFVSKPKMEQALQGLTSFTEDMKSRGMT
PGSRLIDYQLIDSTEELAAILGCGHPSSIHKITRVRLANDIPMAIESSHI
PFELAGELNESHFQSSIYDHIERYNSIPISRAKQELEPSAATTEEANILG
IQKGAPVLLIKRTTYLQNGTAFEHAKSVYRGDRYTFVHYMDRL
Ligand information
Ligand IDGLP
InChIInChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6+/m1/s1
InChIKeyXHMJOUIAFHJHBW-UKFBFLRUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N)O)O)OP(=O)(O)O
CACTVS 3.341N[CH]1[CH](O)O[CH](CO[P](O)(O)=O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(O1)O)N)O)O)OP(=O)(O)O
CACTVS 3.341N[C@H]1[C@@H](O)O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1O
ACDLabs 10.04O=P(O)(O)OCC1OC(O)C(N)C(O)C1O
FormulaC6 H14 N O8 P
Name2-amino-2-deoxy-6-O-phosphono-alpha-D-glucopyranose;
GLUCOSAMINE 6-PHOSPHATE;
6-O-phosphono-alpha-D-glucosamine;
2-amino-2-deoxy-6-O-phosphono-alpha-D-glucose;
2-amino-2-deoxy-6-O-phosphono-D-glucose;
2-amino-2-deoxy-6-O-phosphono-glucose
ChEMBL
DrugBankDB02657
ZINCZINC000004097103
PDB chain4u0v Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4u0v Structural insight into operator dre-sites recognition and effector binding in the GntR/HutC transcription regulator NagR.
Resolution2.051 Å
Binding residue
(original residue number in PDB)		S88 F89 T90 R133 R135 E145 S165 I166 Y167 R211 E222 Y228
Binding residue
(residue number reindexed from 1)		S89 F90 T91 R134 R136 E146 S166 I167 Y168 R212 E223 Y229
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4u0v, PDBe:4u0v, PDBj:4u0v
PDBsum4u0v
PubMed25564531
UniProtO34817|NAGR_BACSU HTH-type transcriptional repressor NagR (Gene Name=nagR)

[Back to BioLiP]