Co-crystallization, Isothermal titration calorimetry and nanoESI-MS reveal dimer disturbing inhibitors
Ehrmann, F.R., Stojko, J., Heine, A., Diederich, F., Reuter, K., Sanglier-Cianferani, S., Klebe, G.To be published.
Experimental Data Snapshot
Starting Model: experimental
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Entity ID: 1 | |||||
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Molecule | Chains | Sequence Length | Organism | Details | Image |
Queuine tRNA-ribosyltransferase | 386 | Zymomonas mobilis subsp. mobilis ZM4 = ATCC 31821 | Mutation(s): 0  Gene Names: tgt, ZMO0363 EC: 2.4.2.29 | ||
UniProt | |||||
Find proteins for P28720 (Zymomonas mobilis subsp. mobilis (strain ATCC 31821 / ZM4 / CP4)) Explore P28720  Go to UniProtKB:  P28720 | |||||
Entity Groups   | |||||
Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
UniProt Group | P28720 | ||||
Sequence AnnotationsExpand | |||||
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Ligands 4 Unique | |||||
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ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
NEZ Query on NEZ | F [auth A] | 6-AMINO-4-[2-(4-METHYLPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE C18 H17 N5 O SPVJRTJUEVXOMS-UHFFFAOYSA-N | |||
GOL Query on GOL | B [auth A], C [auth A] | GLYCEROL C3 H8 O3 PEDCQBHIVMGVHV-UHFFFAOYSA-N | |||
ZN Query on ZN | D [auth A] | ZINC ION Zn PTFCDOFLOPIGGS-UHFFFAOYSA-N | |||
EDO Query on EDO | E [auth A] | 1,2-ETHANEDIOL C2 H6 O2 LYCAIKOWRPUZTN-UHFFFAOYSA-N |
Length ( Å ) | Angle ( ˚ ) |
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a = 85.14 | α = 90 |
b = 64.641 | β = 93.6 |
c = 71.017 | γ = 90 |
Software Name | Purpose |
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PHENIX | refinement |
XDS | data reduction |
XDS | data scaling |
PHASER | phasing |
Coot | model building |