[English] 日本語
![](img/lk-miru.gif)
- PDB-1uui: NMR structure of a synthetic small molecule, rbt158, bound to HIV... -
+
Open data
-
Basic information
Entry | Database: PDB / ID: 1uui | ||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Title | NMR structure of a synthetic small molecule, rbt158, bound to HIV-1 TAR RNA | ||||||||||||||||||||||
![]() | 5'-R(*![]() HIV-1 / TAR RNA / DRUG DESIGN / LIGAND-RNA INTERACTION / RNA BULGE / INHIBITOR | Function / homology | Chem-P12 / RNA / RNA (> 10) | ![]() Biological species | ![]() ![]() Method | SOLUTION NMR / NOE-RESTRAINED DYNAMICS | Model type details | MINIMIZED AVERAGE | ![]() Davis, B. / Afshar, M. / Varani, G. / Karn, J. / Murchie, A.I.H. / Lentzen, G. / Drysdale, M.J. / Potter, A.J. / Bower, J. / Aboul-Ela, F. | ![]() ![]() Title: Rational Design of Inhibitors of HIV-1 Tar RNA Through the Stabilisation of Electrostatic "Hot Spots" Authors: Davis, B. / Afshar, M. / Varani, G. / Murchie, A.I.H. / Karn, J. / Lentzen, G. / Drysdale, M.J. / Bower, J. / Potter, A.J. / Aboul-Ela, F. #1: ![]() Title: The Structure of the Human Immunodeficiency Virus Type-1 Tar RNA Reveals Principles of RNA Recognition by Tat Protein Authors: Aboul-Ela, F. / Jkarn, J. / Varani, G. History |
|
-
Structure visualization
Structure viewer | Molecule: ![]() ![]() |
---|
-
Downloads & links
-
Download
PDBx/mmCIF format | ![]() | 29.6 KB | Display | ![]() |
---|---|---|---|---|
PDB format | ![]() | 19.9 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 398 KB | Display | ![]() |
---|---|---|---|---|
Full document | ![]() | 404.2 KB | Display | |
Data in XML | ![]() | 2.9 KB | Display | |
Data in CIF | ![]() | 3.4 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
-
Links
-
Assembly
Deposited unit | ![]()
| |||||||||
---|---|---|---|---|---|---|---|---|---|---|
1 |
| |||||||||
NMR ensembles |
|
-
Components
#1: RNA chain | Mass: 9307.555 Da / Num. of mol.: 1 / Fragment: HIV_1 TAR BULGED STEM LOOP / Source method: obtained synthetically Details: 29 NUCLEOTIDE SEQUENCE COMPRSISING PRIMARY BINDING SITE OF HIV-1 TAT, SYNTHESIZED USING T7 RNA POLYMERASE OFF OF A DNA TEMPLATE Source: (synth.) ![]() |
---|---|
#2: Chemical | ChemComp-P12 / |
-Experimental details
-Experiment
Experiment | Method: SOLUTION NMR | ||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
NMR experiment |
| ||||||||||||||||||||
NMR details | Text: THE STRUCTURE WAS DETERMINED USING HOMONUCLEAR NMR SPECTROSCOPY, DETECTING INTERMOLECULAR NOES. RNA INTRAMOLECULAR RESTRAINTS WERE AS IN ABOUL-ELA ET AL, JMB 1995, AS THE NMR SPECTRA FOR THE ...Text: THE STRUCTURE WAS DETERMINED USING HOMONUCLEAR NMR SPECTROSCOPY, DETECTING INTERMOLECULAR NOES. RNA INTRAMOLECULAR RESTRAINTS WERE AS IN ABOUL-ELA ET AL, JMB 1995, AS THE NMR SPECTRA FOR THE RNA AS ABOUND BY THE LIGAND RBT203 SHOWED SIMILAR NOE AND CHEMICAL SHIFT PATTERNS TO THE LATTER |
-
Sample preparation
Sample conditions | Ionic strength: 20 / pH: 6.1 / Pressure: 1 atm / Temperature: 298 K |
---|---|
Crystal grow | *PLUS Method: other / Details: NMR |
-NMR measurement
NMR spectrometer |
|
---|
-
Processing
NMR software |
| |||||||||
---|---|---|---|---|---|---|---|---|---|---|
Refinement | Method: NOE-RESTRAINED DYNAMICS / Software ordinal: 1 Details: REFINEMENT INCLUDED A NUMBER OF MODELLING CONSTRAINTS BASED UPON PREVIOUSLY PUBLISHED DATA, AS WELL AS FINAL GENTLE REFINEMENT STEP USING CHARMM. DETAILS CAN BE FOUND IN THE JOURNAL CITATION ABOVE | |||||||||
NMR ensemble | Conformer selection criteria: LEAST RESTRRAINT VIOLATION ENERGY Conformers calculated total number: 50 / Conformers submitted total number: 1 |