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Structure paper

TitlePanDDA analysis group deposition of ground-state model
Journal, issue, pagesTo Be Published
Publish dateMar 18, 2026 (structure data deposition date)
AuthorsTalon, R. / Krojer, T. / Fairhead, M. / Sethi, R. / Bradley, A.R. / Aimon, A. / Collins, P. / Brandao-Neto, J. / Douangamath, A. / Wright, N. ...Talon, R. / Krojer, T. / Fairhead, M. / Sethi, R. / Bradley, A.R. / Aimon, A. / Collins, P. / Brandao-Neto, J. / Douangamath, A. / Wright, N. / MacLean, E. / Renjie, Z. / Dias, A. / Brennan, P.E. / Bountra, C. / Arrowsmith, C.H. / Edwards, A. / von Delft, F.
External linksSearch PubMed
MethodsX-ray diffraction
Resolution1.05 - 2 Å
Structure data

PDB-14aa:
PanDDA analysis group deposition of ground-state model of Enterovirus D68 3Dpol
Method: X-RAY DIFFRACTION / Resolution: 1.34 Å

PDB-5qkb:
Ground-state model of NUDT5 and corresponding apo datasets for PanDDA analysis
Method: X-RAY DIFFRACTION / Resolution: 1.58 Å

PDB-5qpc:
Crystal Structure of DCP2 (NUDT20) after initial refinement with no ligand modelled (structure $n)
Method: X-RAY DIFFRACTION / Resolution: 1.66 Å

PDB-5qt3:
Ground state model of human erythroid-specific 5'-aminolevulinate synthase, ALAS2 - SGC Diamond Xchem fragment screening
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-5qu9:
PanDDA analysis group deposition of ground-state model of Kalirin/Rac1 screened against a customized urea fragment library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-5r4f:
PanDDA analysis group deposition of ground-state model of ATAD2
Method: X-RAY DIFFRACTION / Resolution: 1.44 Å

PDB-5r4o:
PanDDA analysis group deposition of ground-state model of BROMODOMAIN OF HUMAN NUCLEOSOME-REMODELING FACTOR SUBUNIT BPTF
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5r7w:
PanDDA analysis group deposition of ground-state model of INTERLEUKIN-1 BETA
Method: X-RAY DIFFRACTION / Resolution: 1.27 Å

PDB-5rhy:
PanDDA analysis group deposition of ground-state model of Zika Virus NS3 Helicase
Method: X-RAY DIFFRACTION / Resolution: 1.36 Å

PDB-5rji:
PanDDA analysis group deposition of ground-state model of PHIP
Method: X-RAY DIFFRACTION / Resolution: 1.24 Å

PDB-5rkz:
PanDDA analysis group deposition of ground-state model of human NUDT22 screened against the DSPL fragment library by X-ray Crystallography
Method: X-RAY DIFFRACTION / Resolution: 1.38 Å

PDB-5rob:
PanDDA analysis group deposition of ground-state model of SARS-CoV-2 helicase
Method: X-RAY DIFFRACTION / Resolution: 1.87 Å

PDB-5rw1:
PanDDA analysis group deposition of ground-state model of DHTKD1
Method: X-RAY DIFFRACTION / Resolution: 1.52 Å

PDB-5sds:
PanDDA analysis group deposition of ground-state model of Porphyromonas gingivalis DPP11
Method: X-RAY DIFFRACTION / Resolution: 1.91 Å

PDB-5smk:
PanDDA analysis group deposition of ground-state model of SARS-CoV-2 NSP14
Method: X-RAY DIFFRACTION / Resolution: 1.65 Å

PDB-7gau:
PanDDA analysis group deposition of ground-state model of MAP1LC3B
Method: X-RAY DIFFRACTION / Resolution: 1.59 Å

PDB-7hi9:
PanDDA analysis group deposition of ground-state model of human Brachyury G177D variant
Method: X-RAY DIFFRACTION / Resolution: 1.42 Å

PDB-7hob:
PanDDA analysis group deposition -- Crystal Structure of TRIM21, ground state
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-7i2x:
Group deposition for crystallographic fragment screening of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2 -- PanDDA analysis group deposition of ground-state model
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

Chemicals

ChemComp-IPA:
ISOPROPYL ALCOHOL / alkaloid*YM

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-MG:
Unknown entry

ChemComp-CL:
Unknown entry

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-ACT:
ACETATE ION

ChemComp-PLP:
PYRIDOXAL-5'-PHOSPHATE

ChemComp-SO4:
SULFATE ION

ChemComp-TRS:
2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / pH buffer*YM

ChemComp-PO4:
PHOSPHATE ION

ChemComp-MPD:
(4S)-2-METHYL-2,4-PENTANEDIOL / precipitant*YM

ChemComp-ZN:
Unknown entry

ChemComp-TPP:
THIAMINE DIPHOSPHATE

ChemComp-NA:
Unknown entry

ChemComp-MES:
2-(N-MORPHOLINO)-ETHANESULFONIC ACID / pH buffer*YM

Source
  • enterovirus d68
  • homo sapiens (human)
  • zika virus
  • severe acute respiratory syndrome coronavirus 2
  • porphyromonas gingivalis (bacteria)
  • mus musculus (house mouse)
  • dengue virus type 2
KeywordsTRANSFERASE / SGC - Diamond I04-1 fragment screening / PanDDA / XChemExplorer / RNA dependent RNA polymerase / NUDT5 / HYDROLASE / HYDROLASE/TRANSFERASE / HYDROLASE-TRANSFERASE complex / TRANSCRIPTION / BROMODOMAIN / BPTF / FALZ / FAC1 / BROMODOMAIN AND PHD FINGER-CONTAINING TRANSCRIPTION FACTOR / FETAL ALZ-50 CLONE 1 PROTEIN / SIGNALING PROTEIN / IL-1 BETA / VIRAL PROTEIN / PROTEIN BINDING / Fragment-based drug design / SAMPL7 / NUDIX domain / NUCLEOSIDE DIPHOSPHATE-LINKED MOIETY X MOTIF 22 / OXIDOREDUCTASE / Diamond I04-1 fragment screening / peptidase / Porphyromonas gingivalis / STRUCTURAL PROTEIN / LIGASE / TRIM21 / Diamond Light Source / I04-1 / READDI / Dengue Virus / crystallographic fragment screening

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