Lab/Institutional Collections
Datasets

Dataset of TCR-pMHC docked models

This dataset comprises bound TCR-pMHC models for 44 TCR docking benchmark cases. These models were produced using four docking platforms - ClusPro, HADDOCK, LightDock and ZDOCK - as a comparative study of docking software performance in the context of TCR-pMHC modelling. Each docking case was provided to the software platforms along with varying levels of detail about the binding interface in the form of four docking scenarios, to assess how effectively each platform made use of this additional information to improve modeling accuracy. A manuscript reporting these results has been submitted for publication.

X-Ray Diffraction data from Extracellular domain of mouse NKR-P1A, source of 3M9Z structure

native data set

X-Ray Diffraction data from Dihydrofolate reductase, source of 7LVC structure

E. coli DHFR by Native Mn,P,S-SAD at Room Temperature

Microcrystal Electron Diffraction data from VFAThiaGlu, source of 6PO6 structure

MicroED structure of a natural product VFAThiaGlu

Microcrystal Electron Diffraction data from GSNQNNF, source of 6CLC structure

1.01 Å MicroED structure of GSNQNNF at 0.27 e- / A^2

X-Ray Diffraction data from E. coli RssB, source of 7LCM structure

Receiver domain of RssB bound to beryllofluoride

2-Oxo-acid Dehydrogenase Complex component proteins from C. thermophilum

Structural models of the E1 and E2 proteins of Pyruvate Dehydrogenase Complex (PDHc), 2-Oxoglutarate Dehydrogenase (OGDHc), and Branched-Chain alpha-Keto Acid Dehydrogenase Complex (BCKDHc), E3BP of PDHc and E3, shared among all three complexes. In addition, a cif-file of E1, E2, E3BP, and E3 of PDHc modeled from cryoEM data is provided. Models were generated by homology modeling using MODELLER and refined using HADDOCK webserver.

X-Ray Diffraction data from Hen Egg White Lysozyme, source of 7L84 structure

Hen Egg White Lysozyme by Native S-SAD at Room Temperature

X-Ray Diffraction data from Receiver domain of E. coli RssB, source of 7L9C structure

Native dataset

Microcrystal Electron Diffraction data from Myeloid differentiation primary response protein MyD88, source of 7BEQ structure

MicroED data of MyD88 TIR domain higher-order assembly microcrystals

X-Ray Diffraction data from Hsa Siglec and Unique domains in complex with sialyl Lewis C, source of 7KMJ structure

raw diffraction data

X-Ray Diffraction data from sialic acid binding region of serine rich repeat adhesin from Streptococcus gordonii strain M99, source of 6EF7 structure

raw x-ray diffraction data

X-Ray Diffraction data from FAD-dependent oxidoreductase from Chaetomium thermophilum in complex with ABTS, source of 7AA2 structure

native dataset

X-Ray Diffraction data from FAD-dependent oxidoreductase from Chaetomium thermophilum in complex with 4-nitrophenol, source of 6ZE7 structure

native dataset

X-Ray Diffraction data from Chaetomium thermophilum FAD-dependent oxidoreductase in complex with 4-nitrocatechol, source of 6ZE6 structure

native dataset

X-Ray Diffraction data from CtFDO in complex with 2-(1H-indol-3-yl)-N[(1-methyl-1H-pyrrol-2-yl)-methyl]ethan-amine, source of 6ZE5 structure

native dataset

X-Ray Diffraction data from CtFDO in complex with 4-oxo-N-[1-(3pyridinyl)ethyl]-2-thiophenebutanamide, source of 6ZE4 structure

native dataset

X-Ray Diffraction data from Chaetomium thermophilum FAD-dependent oxidoreductase in complex with methyl4-(aminomethyl)benzoate, source of 6ZE3 structure

native dataset

X-Ray Diffraction data from FAD-dependent oxidoreductase from Chaetomium thermophilum, source of 6ZE2 structure

native dataset

X-Ray Diffraction data from Engineered mouse Tubulin Tyrosine Ligase Like Enzyme 6 in complex with Initiation analog, source of 6VZR structure

Engineered mouse Tubulin Tyrosine Ligase Like Enzyme 6 in complex with Initiation analog