5RWF
 
 | | INPP5D PanDDA analysis group deposition -- Crystal Structure of the phosphatase and C2 domains of SHIP1 in complex with Z1983897532 | | Descriptor: | 5-fluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pyridin-3-amine, 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 (1.35 Å) | | Cite: | Regulation of inositol 5-phosphatase activity by the C2 domain of SHIP1 and SHIP2.
Structure, 2024
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7GU8
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5RX0
 | | INPP5D PanDDA analysis group deposition -- Crystal Structure of the phosphatase and C2 domains of SHIP1 in complex with Z57258487 | | Descriptor: | DIMETHYL SULFOXIDE, MAGNESIUM ION, N-{[4-(dimethylamino)phenyl]methyl}-4H-1,2,4-triazol-4-amine, ... | | 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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7GU2
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3D7D
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7GU3
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7GS9
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5RG3
 | | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with NCL-00025412 | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N~2~-acetyl-N~1~-prop-2-en-1-yl-L-aspartamide | | 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: | 2020-03-18 | | Release date: | 2020-04-15 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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7GSE
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7GSG
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5RYH
 | | INPP5D PanDDA analysis group deposition -- Crystal Structure of the phosphatase and C2 domains of SHIP1 in complex with Z1212984951 | | Descriptor: | (3S)-3-(methylamino)-1-phenylpiperidin-2-one, 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 (1.72 Å) | | Cite: | Regulation of inositol 5-phosphatase activity by the C2 domain of SHIP1 and SHIP2.
Structure, 2024
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3WKA
 | | Crystal structure of soluble epoxide hydrolase in complex with fragment inhibitor | | Descriptor: | 6-amino-1-methyl-5-(piperidin-1-yl)pyrimidine-2,4(1H,3H)-dione, Bifunctional epoxide hydrolase 2, MAGNESIUM ION, ... | | Authors: | Amano, Y, Yamaguchi, T, Tanabe, E. | | Deposit date: | 2013-10-18 | | Release date: | 2014-04-16 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Structural insights into binding of inhibitors to soluble epoxide hydrolase gained by fragment screening and X-ray crystallography.
Bioorg.Med.Chem., 22, 2014
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5RHU
 | | PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z1703168683 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 1-(3-fluoro-4-methylphenyl)methanesulfonamide, ... | | Authors: | Godoy, A.S, Mesquita, N.C.M.R, Oliva, G. | | Deposit date: | 2020-05-25 | | Release date: | 2020-06-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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7VUG
 | | Cryo-EM structure of a class A orphan GPCR in complex with Gi | | Descriptor: | 3-chloranyl-N-[2-oxidanylidene-2-[[(1S)-1-phenylethyl]amino]ethyl]benzamide, Chimera of Endo-1,4-beta-xylanase and Probable G-protein coupled receptor 139, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Liu, Z.J, Hua, T, Zhou, Y.L, Wu, L.J. | | Deposit date: | 2021-11-02 | | Release date: | 2021-12-29 | | Last modified: | 2025-06-18 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Molecular insights into ligand recognition and G protein coupling of the neuromodulatory orphan receptor GPR139.
Cell Res., 32, 2022
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5P9F
 | | BTK IN COMPLEX WITH GDC-0834 | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, N-{3-[6-({4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]phenyl}amino)-4-methyl-5-oxo-4,5-dihydropyrazin-2-yl]-2-methylphenyl }-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide, ... | | Authors: | Gardberg, A.S. | | Deposit date: | 2016-09-20 | | Release date: | 2017-05-24 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Ability of Bruton's Tyrosine Kinase Inhibitors to Sequester Y551 and Prevent Phosphorylation Determines Potency for Inhibition of Fc Receptor but not B-Cell Receptor Signaling.
Mol. Pharmacol., 91, 2017
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5RZM
 | | EPB41L3 PanDDA analysis group deposition -- Crystal Structure of the FERM domain of human EPB41L3 in complex with Z2856434815 | | Descriptor: | 1,2-ETHANEDIOL, 4-[(dimethylamino)methyl]benzonitrile, 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 (1.71 Å) | | Cite: | EPB41L3 PanDDA analysis group deposition
To Be Published
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3ODS
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6CW6
 | | Structure of alpha-GC[8,18] bound by CD1d and in complex with the Va14Vb8.2 TCR | | Descriptor: | (2S,3S,4R)-N-OCTANOYL-1-[(ALPHA-D-GALACTOPYRANOSYL)OXY]-2-AMINO-OCTADECANE-3,4-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Wang, J, Zajonc, D. | | Deposit date: | 2018-03-29 | | Release date: | 2019-04-03 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | A molecular switch in mouse CD1d modulates natural killer T cell activation by alpha-galactosylsphingamides.
J.Biol.Chem., 294, 2019
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3GQZ
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7C7B
 | | Crystal structure of human TRAP1 with SJT009 | | Descriptor: | 2-azanyl-9-[(6-bromanyl-1,3-benzodioxol-5-yl)methyl]-6-chloranyl-purin-8-ol, Heat shock protein 75 kDa, mitochondrial | | Authors: | Kim, D, Yang, S, Yoon, N.G, Park, E, Kim, S.Y, Kang, B.H, Lee, C, Kang, S. | | Deposit date: | 2020-05-24 | | Release date: | 2021-05-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Design and Synthesis of TRAP1 Selective Inhibitors: H-Bonding with Asn171 Residue in TRAP1 Increases Paralog Selectivity.
Acs Med.Chem.Lett., 12, 2021
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1HLK
 | | METALLO-BETA-LACTAMASE FROM BACTEROIDES FRAGILIS IN COMPLEX WITH A TRICYCLIC INHIBITOR | | Descriptor: | 7,8-DIHYDROXY-1-METHOXY-3-METHYL-10-OXO-4,10-DIHYDRO-1H,3H-PYRANO[4,3-B]CHROMENE-9-CARBOXYLIC ACID, BETA-LACTAMASE, TYPE II, ... | | Authors: | Payne, D.J, Hueso-Rodriguez, J.A, Boyd, H, Concha, N.O, Janson, C.A, Gilpin, M, Bateson, J.H, Chever, C, Niconovich, N.L, Pearson, S, Rittenhouse, S, Tew, D, Diez, E, Perez, P, de la Fuente, J, Rees, M, Rivera-Sagredo, A. | | Deposit date: | 2000-12-01 | | Release date: | 2001-11-30 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Identification of a series of tricyclic natural products as potent broad spectrum inhibitors of metallo-beta-lactamases
Antimicrob.Agents Chemother., 46, 2002
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7VUH
 | | Cryo-EM structure of a class A orphan GPCR | | Descriptor: | 3-chloranyl-N-[2-oxidanylidene-2-[[(1S)-1-phenylethyl]amino]ethyl]benzamide, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | | Authors: | Liu, Z.J, Hua, T, Zhou, Y.L, Wu, L.J. | | Deposit date: | 2021-11-02 | | Release date: | 2021-12-29 | | Last modified: | 2025-06-18 | | Method: | ELECTRON MICROSCOPY (3.22 Å) | | Cite: | Molecular insights into ligand recognition and G protein coupling of the neuromodulatory orphan receptor GPR139.
Cell Res., 32, 2022
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7VUJ
 | | Cryo-EM structure of a class A orphan GPCR | | Descriptor: | 3-chloranyl-N-[2-oxidanylidene-2-[[(1S)-1-phenylethyl]amino]ethyl]benzamide, GUANOSINE-5'-DIPHOSPHATE, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Liu, Z.J, Hua, T, Zhou, Y.L, Wu, L.J. | | Deposit date: | 2021-11-02 | | Release date: | 2021-12-29 | | Last modified: | 2025-07-02 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Molecular insights into ligand recognition and G protein coupling of the neuromodulatory orphan receptor GPR139.
Cell Res., 32, 2022
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6I2S
 | | Crystal structure of the SucA domain of Mycobacterium smegmatis KGD (R802A) in complex with GarA, following 2-oxoglutarate soak | | Descriptor: | (4S)-4-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3lambda~5~-thiazol-2-yl}-4-hydroxybutanoic acid, CALCIUM ION, Glycogen accumulation regulator GarA, ... | | Authors: | Wagner, T, Bellinzoni, M, Alzari, P.M. | | Deposit date: | 2018-11-01 | | Release date: | 2019-05-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural insights into the functional versatility of an FHA domain protein in mycobacterial signaling.
Sci.Signal., 12, 2019
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7VUI
 | | Cryo-EM structure of a class A orphan GPCR | | Descriptor: | 3-chloranyl-N-[2-oxidanylidene-2-[[(1S)-1-phenylethyl]amino]ethyl]benzamide, Chimera of Endo-1,4-beta-xylanase and Probable G-protein coupled receptor 139, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Liu, Z.J, Hua, T, Zhou, Y.L, Wu, L.J. | | Deposit date: | 2021-11-02 | | Release date: | 2021-12-29 | | Last modified: | 2025-07-02 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Molecular insights into ligand recognition and G protein coupling of the neuromodulatory orphan receptor GPR139.
Cell Res., 32, 2022
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