5RVW
 
 | | PanDDA analysis group deposition -- Crystal Structure of DHTKD1 in complex with Z1587220559 | | Descriptor: | 2-{[(1H-benzimidazol-2-yl)amino]methyl}phenol, MAGNESIUM ION, Probable 2-oxoglutarate dehydrogenase E1 component DHKTD1, ... | | Authors: | Bezerra, G.A, Foster, W.R, Bailey, H.J, Shrestha, L, Krojer, T, Brandao-Neto, J, Douangamath, A, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Yue, W.W. | | Deposit date: | 2020-10-27 | | Release date: | 2020-11-25 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.614 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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7SAJ
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5RXD
 | | INPP5D PanDDA analysis group deposition -- Crystal Structure of the phosphatase and C2 domains of SHIP1 in complex with Z111810692 | | Descriptor: | DIMETHYL SULFOXIDE, N-(3-chlorophenyl)-2,2,2-trifluoroacetamide, Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 | | Authors: | Bradshaw, W.J, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O. | | Deposit date: | 2020-10-30 | | Release date: | 2020-11-11 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Regulation of inositol 5-phosphatase activity by the C2 domain of SHIP1 and SHIP2.
Structure, 2024
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5RXU
 | | INPP5D PanDDA analysis group deposition -- Crystal Structure of the phosphatase and C2 domains of SHIP1 in complex with Z2856434858 | | Descriptor: | (3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-ol, DIMETHYL SULFOXIDE, Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 | | Authors: | Bradshaw, W.J, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O. | | Deposit date: | 2020-10-30 | | Release date: | 2020-11-11 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Regulation of inositol 5-phosphatase activity by the C2 domain of SHIP1 and SHIP2.
Structure, 2024
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7Z3B
 | | Crystal structure of the cupredoxin AcoP from Acidithiobacillus ferrooxidans, reduced form | | Descriptor: | ACETATE ION, AcoP, COPPER (I) ION, ... | | Authors: | Leone, P, Sciara, G, Ilbert, M. | | Deposit date: | 2022-03-02 | | Release date: | 2023-09-13 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Beyond the coupled distortion model: structural analysis of the single domain cupredoxin AcoP, a green mononuclear copper centre with original features.
Dalton Trans, 53, 2024
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7YR9
 | | Crystal structure of the immature form of TtPetA | | Descriptor: | CHLORIDE ION, GLYCEROL, SULFATE ION, ... | | Authors: | Tsutsumi, E, Niwa, S, Takeda, K. | | Deposit date: | 2022-08-09 | | Release date: | 2023-09-20 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure of a putative immature form of a Rieske-type iron-sulfur protein in complex with zinc chloride.
Commun Chem, 6, 2023
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1SIE
 | | MURINE POLYOMAVIRUS COMPLEXED WITH A DISIALYLATED OLIGOSACCHARIDE | | Descriptor: | N-acetyl-alpha-neuraminic acid-(2-3)-beta-D-galactopyranose-(1-3)-[N-acetyl-alpha-neuraminic acid-(2-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, POLYOMAVIRUS COAT PROTEIN VP1 | | Authors: | Stehle, T, Harrison, S.C. | | Deposit date: | 1995-12-12 | | Release date: | 1996-06-20 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (3.65 Å) | | Cite: | Crystal structures of murine polyomavirus in complex with straight-chain and branched-chain sialyloligosaccharide receptor fragments.
Structure, 4, 1996
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5RF9
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z217038356 | | Descriptor: | 1-[(2~{S})-2-methylmorpholin-4-yl]-2-pyrazol-1-yl-ethanone, 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-03-15 | | Release date: | 2020-03-25 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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1SHO
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5HRZ
 | | Computationally Designed Trimer 1na0C3_3 | | Descriptor: | TPR domain protein 1na0C3_3 | | Authors: | Cascio, D, McNamara, D.E, Fallas, J.A, Baker, D, Yeates, T.O. | | Deposit date: | 2016-01-24 | | Release date: | 2017-04-12 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Computational design of self-assembling cyclic protein homo-oligomers.
Nat Chem, 9, 2017
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7SAL
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5RFL
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102389 | | Descriptor: | 1-acetyl-N-(2-hydroxyphenyl)piperidine-4-carboxamide, 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-03-15 | | Release date: | 2020-03-25 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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7Z3F
 | | Crystal structure of the cupredoxin AcoP from Acidithiobacillus ferrooxidans, oxidized form | | Descriptor: | ACETATE ION, AcoP, CHLORIDE ION, ... | | Authors: | Leone, P, Sciara, G, Ilbert, M. | | Deposit date: | 2022-03-02 | | Release date: | 2023-09-13 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Beyond the coupled distortion model: structural analysis of the single domain cupredoxin AcoP, a green mononuclear copper centre with original features.
Dalton Trans, 53, 2024
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5RY8
 | | INPP5D PanDDA analysis group deposition -- Crystal Structure of the phosphatase and C2 domains of SHIP1 in complex with Z1374778753 | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DIMETHYL SULFOXIDE, MANGANESE (II) ION, ... | | Authors: | Bradshaw, W.J, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O. | | Deposit date: | 2020-10-30 | | Release date: | 2020-11-11 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Regulation of inositol 5-phosphatase activity by the C2 domain of SHIP1 and SHIP2.
Structure, 2024
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5RYV
 | | EPB41L3 PanDDA analysis group deposition -- Crystal Structure of the FERM domain of human EPB41L3 in complex with Z1373430305 | | Descriptor: | 1,2-ETHANEDIOL, 3-fluoro-N-[(oxan-4-yl)methyl]pyridin-2-amine, DIMETHYL SULFOXIDE, ... | | Authors: | Bradshaw, W.J, Katis, V.L, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O. | | Deposit date: | 2020-10-30 | | Release date: | 2020-11-11 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | EPB41L3 PanDDA analysis group deposition
To Be Published
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7Z3G
 | | Crystal structure of the cupredoxin AcoP from Acidithiobacillus ferrooxidans, H166A mutant | | Descriptor: | AcoP, COPPER (I) ION, GLYCEROL | | Authors: | Leone, P, Sciara, G, Ilbert, M. | | Deposit date: | 2022-03-02 | | Release date: | 2023-09-13 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Beyond the coupled distortion model: structural analysis of the single domain cupredoxin AcoP, a green mononuclear copper centre with original features.
Dalton Trans, 53, 2024
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7Z3I
 | | Crystal structure of the cupredoxin AcoP from Acidithiobacillus ferrooxidans, M171A mutant | | Descriptor: | ACETATE ION, AcoP, COPPER (II) ION, ... | | Authors: | Leone, P, Sciara, G, Ilbert, M. | | Deposit date: | 2022-03-02 | | Release date: | 2023-09-13 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Beyond the coupled distortion model: structural analysis of the single domain cupredoxin AcoP, a green mononuclear copper centre with original features.
Dalton Trans, 53, 2024
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5HT8
 | | Crystal structure of clostrillin double mutant (S17H,S19H) in complex with nickel | | Descriptor: | Beta and gamma crystallin, NICKEL (II) ION | | Authors: | Jamkhindikar, A, Srivastava, S.S, Sankaranarayanan, R. | | Deposit date: | 2016-01-26 | | Release date: | 2017-02-01 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | A Transition Metal-Binding, Trimeric beta gamma-Crystallin from Methane-Producing Thermophilic Archaea, Methanosaeta thermophila
Biochemistry, 56, 2017
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5RYZ
 | | EPB41L3 PanDDA analysis group deposition -- Crystal Structure of the FERM domain of human EPB41L3 in complex with Z2856434868 | | Descriptor: | 1,2-ETHANEDIOL, 1-ethyl-N-(2-fluorophenyl)piperidin-4-amine, DIMETHYL SULFOXIDE, ... | | Authors: | Bradshaw, W.J, Katis, V.L, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O. | | Deposit date: | 2020-10-30 | | Release date: | 2020-11-11 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | EPB41L3 PanDDA analysis group deposition
To Be Published
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5HOO
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5HTI
 | | Crystal structure of c-Met kinase domain in complex with LXM108 | | Descriptor: | Hepatocyte growth factor receptor, N-[3-fluoro-4-({7-[2-(morpholin-4-yl)ethoxy]-1,6-naphthyridin-4-yl}oxy)phenyl]-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide | | Authors: | Liu, Q.F, Xu, Y.C. | | Deposit date: | 2016-01-26 | | Release date: | 2017-02-01 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Crystal structure of c-Met kinase domain in complex with LXM108
to be published
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5RGE
 | | Crystal Structure of Kemp Eliminase HG3.17 with bound transition state analog, 277K | | Descriptor: | 6-NITROBENZOTRIAZOLE, Kemp Eliminase HG3 | | Authors: | Broom, A, Rakotoharisoa, R.V, Thompson, M.C, Fraser, J.S, Chica, R.A. | | Deposit date: | 2020-03-19 | | Release date: | 2020-07-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Ensemble-based enzyme design can recapitulate the effects of laboratory directed evolution in silico.
Nat Commun, 11, 2020
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7ZAO
 | | Structure of BPP43_05035 of Brachyspira pilosicoli | | Descriptor: | MAGNESIUM ION, Sialidase (Neuraminidase) family protein-like protein | | Authors: | Rajan, A, Gallego, P, Pelaseyed, T. | | Deposit date: | 2022-03-22 | | Release date: | 2023-10-11 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | BPP43_05035 is a Brachyspira pilosicoli cell surface adhesin that weakens the integrity of the epithelial barrier during infection
Biorxiv, 2024
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5HU4
 | | Cystal structure of listeria monocytogenes sortase A | | Descriptor: | Cysteine protease | | Authors: | Li, H. | | Deposit date: | 2016-01-27 | | Release date: | 2017-02-01 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Inhibition of sortase A by chalcone prevents Listeria monocytogenes infection.
Biochem. Pharmacol., 106, 2016
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5RZD
 | | EPB41L3 PanDDA analysis group deposition -- Crystal Structure of the FERM domain of human EPB41L3 in complex with Z198194394 | | Descriptor: | 1,2-ETHANEDIOL, 4-(4-fluorophenyl)piperazine-1-carboxamide, DIMETHYL SULFOXIDE, ... | | Authors: | Bradshaw, W.J, Katis, V.L, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O. | | Deposit date: | 2020-10-30 | | Release date: | 2020-11-11 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | EPB41L3 PanDDA analysis group deposition
To Be Published
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