Structure of PDB 4u0w Chain A Binding Site BS01

Receptor Information
>4u0w 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 ID16G
InChIInChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5-,6-,7-,8+/m1/s1
InChIKeyBRGMHAYQAZFZDJ-PVFLNQBWSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)N[CH]1[CH](O)O[CH](CO[P](O)(O)=O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0CC(=O)NC1C(C(C(OC1O)COP(=O)(O)O)O)O
ACDLabs 10.04O=P(O)(O)OCC1OC(O)C(NC(=O)C)C(O)C1O
CACTVS 3.341CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)COP(=O)(O)O)O)O
FormulaC8 H16 N O9 P
Name2-acetamido-2-deoxy-6-O-phosphono-alpha-D-glucopyranose;
N-ACETYL-D-GLUCOSAMINE-6-PHOSPHATE;
N-acetyl-6-O-phosphono-alpha-D-glucosamine;
2-acetamido-2-deoxy-6-O-phosphono-alpha-D-glucose;
2-acetamido-2-deoxy-6-O-phosphono-D-glucose;
2-acetamido-2-deoxy-6-O-phosphono-glucose
ChEMBL
DrugBank
ZINCZINC000004097100
PDB chain4u0w 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]
PDB4u0w Structural insight into operator dre-sites recognition and effector binding in the GntR/HutC transcription regulator NagR.
Resolution2.001 Å
Binding residue
(original residue number in PDB)		S88 F89 T90 R133 R135 E145 S165 I166 Y167 Q183 I209 R211 E222 Y228
Binding residue
(residue number reindexed from 1)		S89 F90 T91 R134 R136 E146 S166 I167 Y168 Q184 I210 R212 E223 Y229
Annotation score4
Binding affinityMOAD: Kd=1mM
PDBbind-CN: -logKd/Ki=3.00,Kd=1mM
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:4u0w, PDBe:4u0w, PDBj:4u0w
PDBsum4u0w
PubMed25564531
UniProtO34817|NAGR_BACSU HTH-type transcriptional repressor NagR (Gene Name=nagR)

[Back to BioLiP]