Mass: 2426.617 Da / Num. of mol.: 2 / Source method: obtained synthetically Details: TWO MOLECULES OF THE DRUG UCH9 (DDA-DXA-DDA-DDL-DRI-DDA) BOUND IN THE MINOR GROOVE THE MODEL CONTAINS TWO MOLECULES OF UCH9 AND ONE MG CATION WHICH IS COORDINATED TO TWO UCH9 MOLECULES. IN ...Details: TWO MOLECULES OF THE DRUG UCH9 (DDA-DXA-DDA-DDL-DRI-DDA) BOUND IN THE MINOR GROOVE THE MODEL CONTAINS TWO MOLECULES OF UCH9 AND ONE MG CATION WHICH IS COORDINATED TO TWO UCH9 MOLECULES. IN THIS ENTRY UCH9 IS PRESENTED AS HET GROUP, DDA-DXA-DDA-DDL-DRI-DDA. THESE GROUPS ARE NUMBERED 1-6 FOR ONE UCH9 AND 7-12 FOR THE OTHER UCH9.
Type: oligosaccharide / Mass: 552.609 Da / Num. of mol.: 2 / Source method: obtained synthetically Details: UCH9 WAS ISOLATED FROM STREPTOMYCES SP. THE DETAILS ARE SHOWN IN THE FOLLOWING PAPER: J. ANTIBIOTICS 51, 261-266,
Type: D-saccharide, beta linking / Mass: 148.157 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C6H12O4 Details: UCH9 WAS ISOLATED FROM STREPTOMYCES SP. THE DETAILS ARE SHOWN IN THE FOLLOWING PAPER: J. ANTIBIOTICS 51, 261-266,
Mass: 24.305 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Mg
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Experimental details
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Experiment
Experiment
Method: SOLUTION NMR
NMR experiment
Conditions-ID
Experiment-ID
Solution-ID
Type
1
1
1
NOESY
1
2
1
DQF-COSY
1
3
1
TOCSY
1
4
1
E.COSY
NMR details
Text: BEST STRUCTURE
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Sample preparation
Details
Contents: 10% WATER/90% D2O, 100% D2O
Sample conditions
pH: 6.9 / Temperature: 303 K
Crystal grow
*PLUS
Method: other / Details: NMR
-
NMR measurement
NMR spectrometer
Type: Bruker DMX500 / Manufacturer: Bruker / Model: DMX500 / Field strength: 500 MHz
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Processing
NMR software
Name
Version
Developer
Classification
X-PLOR
3.1
BRUNGER
refinement
X-PLOR
structuresolution
Refinement
Method: simulated annealing / Software ordinal: 1 Details: REFINEMENT DETAILS CAN BE FOUND IN THE JRNL CITATION ABOVE. THE ABSOLUTE CONFIGURATION OF THE HYDROPHILIC SIDECHAIN HAS NOT BEEN DETERMINED. IN THIS MODEL, IT WAS SET TO THE SAME ...Details: REFINEMENT DETAILS CAN BE FOUND IN THE JRNL CITATION ABOVE. THE ABSOLUTE CONFIGURATION OF THE HYDROPHILIC SIDECHAIN HAS NOT BEEN DETERMINED. IN THIS MODEL, IT WAS SET TO THE SAME CONFIGURATION AS THAT OF THE OTHER AUREOLIC ACID GROUP COMPOUNDS, SUCH AS CHROMOMYCIN A3.
NMR ensemble
Conformer selection criteria: LEAST RESTRAINT VIOLATION / Conformers submitted total number: 1
+
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