5QHH
 
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with NU000443a | | Descriptor: | 2-{3-[(2S)-1-acetylpyrrolidin-2-yl]phenyl}-N-(3-chlorophenyl)acetamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2018-05-15 | | Release date: | 2019-03-27 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
|
|
5QHX
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human PARP14 Macrodomain 3 in complex with FMOPL000278a | | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, Poly [ADP-ribose] polymerase 14, ... | | Authors: | Schuller, M, Talon, R, Krojer, T, Brandao-Neto, J, Douangamath, A, Zhang, R, von Delft, F, Schuler, H, Kessler, B, Knapp, S, Bountra, C, Arrowsmith, C.H, Edwards, A, Elkins, J. | | Deposit date: | 2018-05-21 | | Release date: | 2019-04-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.11 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
|
|
5QIB
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of HAO1 in complex with FMOPL000388a | | Descriptor: | 1-DEOXY-1-(7,8-DIMETHYL-2,4-DIOXO-3,4-DIHYDRO-2H-BENZO[G]PTERIDIN-1-ID-10(5H)-YL)-5-O-PHOSPHONATO-D-RIBITOL, 5-(cyclohexylamino)pyrimidine-2,4(1H,3H)-dione, Hydroxyacid oxidase 1 | | Authors: | MacKinnon, S, Bezerra, G.A, Krojer, T, Bradley, A.R, Talon, R, Brandao-Neto, J, Douangamath, A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Oppermann, U, Brennan, P.E, Yue, W.W. | | Deposit date: | 2018-05-22 | | Release date: | 2018-07-18 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
|
|
5QJA
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z1497321453 | | Descriptor: | (2,5-dimethyl-1,3-thiazol-4-yl)(pyrrolidin-1-yl)methanone, 1,2-ETHANEDIOL, ADP-sugar pyrophosphatase, ... | | Authors: | Dubianok, Y, Collins, P, Krojer, T, Wright, N, Strain-Damerell, C, Burgess-Brown, N, Bountra, C, Arrowsmith, C.H, Edwards, A, Huber, K, von Delft, F. | | Deposit date: | 2018-10-31 | | Release date: | 2018-12-19 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
|
|
5QJQ
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z56791867 | | Descriptor: | 1,2-ETHANEDIOL, ADP-sugar pyrophosphatase, CHLORIDE ION, ... | | Authors: | Dubianok, Y, Collins, P, Krojer, T, Wright, N, Strain-Damerell, C, Burgess-Brown, N, Bountra, C, Arrowsmith, C.H, Edwards, A, Huber, K, von Delft, F. | | Deposit date: | 2018-10-31 | | Release date: | 2018-12-19 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
|
|
1LLF
 | | Cholesterol Esterase (Candida Cylindracea) Crystal Structure at 1.4A resolution | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Lipase 3, TRICOSANOIC ACID | | Authors: | Pletnev, V, Addlagatta, A, Wawrzak, Z, Duax, W. | | Deposit date: | 2002-04-28 | | Release date: | 2003-01-07 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Three-dimensional structure of homodimeric cholesterol esterase-ligand complex at 1.4 A resolution.
Acta Crystallogr.,Sect.D, 59, 2003
|
|
5QK9
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z102895082 | | Descriptor: | 1,2-ETHANEDIOL, 7,8-dimethoxyphthalazin-1(2H)-one, ADP-sugar pyrophosphatase, ... | | Authors: | Dubianok, Y, Collins, P, Krojer, T, Wright, N, Strain-Damerell, C, Burgess-Brown, N, Bountra, C, Arrowsmith, C.H, Edwards, A, Huber, K, von Delft, F. | | Deposit date: | 2018-10-31 | | Release date: | 2018-12-19 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
|
|
5HVO
 | | Structure of Aspergillus fumigatus trehalose-6-phosphate synthase B in complex with UDP and validoxylamine A | | Descriptor: | (1S,2S,3R,6S)-4-(HYDROXYMETHYL)-6-{[(1S,2S,3S,4R,5R)-2,3,4-TRIHYDROXY-5-(HYDROXYMETHYL)CYCLOHEXYL]AMINO}CYCLOHEX-4-ENE-1,2,3-TRIOL, Alpha,alpha-trehalose-phosphate synthase (UDP-forming), URIDINE-5'-DIPHOSPHATE | | Authors: | Miao, Y, Brennan, R.G. | | Deposit date: | 2016-01-28 | | Release date: | 2017-05-03 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.467 Å) | | Cite: | Structural and In Vivo Studies on Trehalose-6-Phosphate Synthase from Pathogenic Fungi Provide Insights into Its Catalytic Mechanism, Biological Necessity, and Potential for Novel Antifungal Drug Design.
MBio, 8, 2017
|
|
2JG8
 | | Crystallographic structure of human C1q globular heads complexed to phosphatidyl-serine | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Complement C1q subcomponent subunit A, ... | | Authors: | Paidassi, H, Tacnet-Delorme, P, Garlatti, V, Darnault, C, Ghebrehiwet, B, Gaboriaud, C, Arlaud, G.J, Frachet, P. | | Deposit date: | 2007-02-09 | | Release date: | 2008-02-19 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | C1Q Binds Phosphatidylserine and Likely Acts as a Multiligand-Bridging Molecule in Apoptotic Cell Recognition.
J.Immunol., 180, 2008
|
|
5QHB
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with RK4-332 | | Descriptor: | 1-(4'-methyl[1,1'-biphenyl]-2-yl)pyrrolidin-2-one, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2018-05-15 | | Release date: | 2019-03-27 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
|
|
5QHR
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human FAM83B in complex with FMOPL000635a | | Descriptor: | 1,2-ETHANEDIOL, N-(3-fluorophenyl)-5-methyl-1,3,4-thiadiazol-2-amine, Protein FAM83B | | Authors: | Pinkas, D.M, Bufton, J.C, Fox, A.E, Talon, R, Krojer, T, Douangamath, A, Collins, P, Zhang, R, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Bullock, A.N. | | Deposit date: | 2018-05-18 | | Release date: | 2018-12-19 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
|
|
5QI2
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human PARP14 Macrodomain 3 in complex with FMOPL000110a | | Descriptor: | 1-methyl-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Schuller, M, Talon, R, Krojer, T, Brandao-Neto, J, Douangamath, A, Zhang, R, von Delft, F, Schuler, H, Kessler, B, Knapp, S, Bountra, C, Arrowsmith, C.H, Edwards, A, Elkins, J. | | Deposit date: | 2018-05-21 | | Release date: | 2019-04-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.08 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
|
|
5QJH
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z375990520 | | Descriptor: | 1,2-ETHANEDIOL, ADP-sugar pyrophosphatase, CHLORIDE ION, ... | | Authors: | Dubianok, Y, Collins, P, Krojer, T, Wright, N, Strain-Damerell, C, Burgess-Brown, N, Bountra, C, Arrowsmith, C.H, Edwards, A, Huber, K, von Delft, F. | | Deposit date: | 2018-10-31 | | Release date: | 2018-12-19 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
|
|
5QJW
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z198194396 | | Descriptor: | 1,2-ETHANEDIOL, 4-(furan-2-carbonyl)piperazine-1-carboxamide, ADP-sugar pyrophosphatase, ... | | Authors: | Dubianok, Y, Collins, P, Krojer, T, Wright, N, Strain-Damerell, C, Burgess-Brown, N, Bountra, C, Arrowsmith, C.H, Edwards, A, Huber, K, von Delft, F. | | Deposit date: | 2018-10-31 | | Release date: | 2018-12-19 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
|
|
3KQR
 | | The structure of serum amyloid p component bound to phosphoethanolamine | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, PHOSPHORIC ACID MONO-(2-AMINO-ETHYL) ESTER, ... | | Authors: | Mikolajek, H, Kolstoe, S.E, Wood, S.P, Pepys, M.B. | | Deposit date: | 2009-11-17 | | Release date: | 2010-12-08 | | Last modified: | 2025-03-26 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural basis of ligand specificity in the human pentraxins, C-reactive protein and serum amyloid P component.
J.Mol.Recognit., 24, 2011
|
|
5QIA
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human PARP14 Macrodomain 3 in complex with FMOPL000242a | | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, Poly [ADP-ribose] polymerase 14, ... | | Authors: | Schuller, M, Talon, R, Krojer, T, Brandao-Neto, J, Douangamath, A, Zhang, R, von Delft, F, Schuler, H, Kessler, B, Knapp, S, Bountra, C, Arrowsmith, C.H, Edwards, A, Elkins, J. | | Deposit date: | 2018-05-21 | | Release date: | 2019-04-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.14 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
|
|
5QJK
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z373221060 | | Descriptor: | 1,2-ETHANEDIOL, 6-(azetidin-1-yl)-9H-purine, ADP-sugar pyrophosphatase, ... | | Authors: | Dubianok, Y, Collins, P, Krojer, T, Wright, N, Strain-Damerell, C, Burgess-Brown, N, Bountra, C, Arrowsmith, C.H, Edwards, A, Huber, K, von Delft, F. | | Deposit date: | 2018-10-31 | | Release date: | 2018-12-19 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
|
|
5QJZ
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z1696822287 | | Descriptor: | (1R)-1-[4-(pyrimidin-5-yl)phenyl]ethan-1-amine, 1,2-ETHANEDIOL, ADP-sugar pyrophosphatase, ... | | Authors: | Dubianok, Y, Collins, P, Krojer, T, Wright, N, Strain-Damerell, C, Burgess-Brown, N, Bountra, C, Arrowsmith, C.H, Edwards, A, Huber, K, von Delft, F. | | Deposit date: | 2018-10-31 | | Release date: | 2018-12-19 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
|
|
5QK0
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z1270312110 | | Descriptor: | 1,2-ETHANEDIOL, 2-(3,5-dimethyl-1H-pyrazol-4-yl)aniline, ADP-sugar pyrophosphatase, ... | | Authors: | Dubianok, Y, Collins, P, Krojer, T, Wright, N, Strain-Damerell, C, Burgess-Brown, N, Bountra, C, Arrowsmith, C.H, Edwards, A, Huber, K, von Delft, F. | | Deposit date: | 2018-10-31 | | Release date: | 2018-12-19 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
|
|
5HVM
 | | Structure of Aspergillus fumigatus trehalose-6-phosphate synthase A in complex with UDP and validoxylamine A | | Descriptor: | (1S,2S,3R,6S)-4-(HYDROXYMETHYL)-6-{[(1S,2S,3S,4R,5R)-2,3,4-TRIHYDROXY-5-(HYDROXYMETHYL)CYCLOHEXYL]AMINO}CYCLOHEX-4-ENE-1,2,3-TRIOL, Alpha,alpha-trehalose-phosphate synthase (UDP-forming), URIDINE-5'-DIPHOSPHATE | | Authors: | Miao, Y, Brennan, R.G. | | Deposit date: | 2016-01-28 | | Release date: | 2017-05-03 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.815 Å) | | Cite: | Structural and In Vivo Studies on Trehalose-6-Phosphate Synthase from Pathogenic Fungi Provide Insights into Its Catalytic Mechanism, Biological Necessity, and Potential for Novel Antifungal Drug Design.
MBio, 8, 2017
|
|
4XDI
 | | Structure of Chlamydomonas reinhardtii THB1 | | Descriptor: | Chlamydomonas reinhardtii THB1, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Rice, S.L, Boucher, L.E, Schlessman, J.L, Bosch, J, Lecomte, J.T.J. | | Deposit date: | 2014-12-19 | | Release date: | 2015-01-21 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.893 Å) | | Cite: | Structure of Chlamydomonas reinhardtii THB1, a group 1 truncated hemoglobin with a rare histidine-lysine heme ligation.
Acta Crystallogr.,Sect.F, 71, 2015
|
|
2JG9
 | | Crystallographic structure of human C1q globular heads (P1) | | Descriptor: | CALCIUM ION, Complement C1q subcomponent subunit A, Complement C1q subcomponent subunit B, ... | | Authors: | Paidassi, H, Tacnet-Delorme, P, Garlatti, V, Darnault, C, Ghebrehiwet, B, Gaboriaud, C, Arlaud, G.J, Frachet, P. | | Deposit date: | 2007-02-09 | | Release date: | 2008-02-19 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | C1Q Binds Phosphatidylserine and Likely Acts as a Multiligand-Bridging Molecule in Apoptotic Cell Recognition.
J.Immunol., 180, 2008
|
|
5HRV
 | | Crystal structure of the fifth bromodomain of human PB1 in complex with 1-ethylisochromeno[3,4-c]pyrazol-5(2H)-one) compound | | Descriptor: | 1,2-ETHANEDIOL, 1-ethylisochromeno[3,4-c]pyrazol-5(3H)-one, Protein polybromo-1 | | Authors: | Tallant, C, Myrianthopoulos, V, Gaboriaud-Kolar, N, Newman, J.A, Picaud, S, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Mikros, E, Knapp, S. | | Deposit date: | 2016-01-24 | | Release date: | 2016-10-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery and Optimization of a Selective Ligand for the Switch/Sucrose Nonfermenting-Related Bromodomains of Polybromo Protein-1 by the Use of Virtual Screening and Hydration Analysis.
J.Med.Chem., 59, 2016
|
|
6MVL
 | |
6JP8
 | | Rabbit Cav1.1-Bay K8644 Complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zhao, Y, Huang, G, Wu, J, Yan, N. | | Deposit date: | 2019-03-26 | | Release date: | 2019-06-12 | | Last modified: | 2024-10-09 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | Molecular Basis for Ligand Modulation of a Mammalian Voltage-Gated Ca2+Channel.
Cell, 177, 2019
|
|
