4UVS
 
 | | Crystal structure of human tankyrase 2 in complex with 5-amino-3- pentyl-1,2-dihydroisoquinolin-1-one | | Descriptor: | 5-amino-3-pentylisoquinolin-1(2H)-one, SULFATE ION, TANKYRASE-2, ... | | Authors: | Narwal, M, Haikarainen, T, Lehtio, L. | | Deposit date: | 2014-08-08 | | Release date: | 2015-07-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Exploration of the Nicotinamide-Binding Site of the Tankyrases, Identifying 3-Arylisoquinolin-1-Ones as Potent and Selective Inhibitors in Vitro.
Bioorg.Med.Chem., 23, 2015
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7TD0
 | | Lysophosphatidic acid receptor 1-Gi complex bound to LPA | | Descriptor: | (2R)-2-hydroxy-3-(phosphonooxy)propyl (9E)-octadec-9-enoate, 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, S, Paknejad, N, Zhu, L, Kihara, Y, Ray, D, Chun, J, Liu, W, Hite, R.K, Huang, X.Y. | | Deposit date: | 2021-12-30 | | Release date: | 2022-02-09 | | Last modified: | 2024-11-06 | | Method: | ELECTRON MICROSCOPY (2.83 Å) | | Cite: | Differential activation mechanisms of lipid GPCRs by lysophosphatidic acid and sphingosine 1-phosphate.
Nat Commun, 13, 2022
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7TD2
 | | Lysophosphatidic acid receptor 1-Gi complex bound to LPA, state a | | Descriptor: | (2R)-2-hydroxy-3-(phosphonooxy)propyl (9E)-octadec-9-enoate, 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, S, Paknejad, N, Zhu, L, Kihara, Y, Ray, D, Chun, J, Liu, W, Hite, R.K, Huang, X.Y. | | Deposit date: | 2021-12-30 | | Release date: | 2022-02-09 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (3.11 Å) | | Cite: | Differential activation mechanisms of lipid GPCRs by lysophosphatidic acid and sphingosine 1-phosphate.
Nat Commun, 13, 2022
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7TD1
 | | Lysophosphatidic acid receptor 1-Gi complex bound to LPA, state a | | Descriptor: | (2R)-2-hydroxy-3-(phosphonooxy)propyl (9E)-octadec-9-enoate, 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, S, Paknejad, N, Zhu, L, Kihara, Y, Ray, D, Chun, J, Liu, W, Hite, R.K, Huang, X.Y. | | Deposit date: | 2021-12-30 | | Release date: | 2022-02-09 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (3.08 Å) | | Cite: | Differential activation mechanisms of lipid GPCRs by lysophosphatidic acid and sphingosine 1-phosphate.
Nat Commun, 13, 2022
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8ISQ
 | | Crystal structure of extended-spectrum class A beta-lactamase, CESS-1 E166Q acylated by ampicillin | | Descriptor: | (2R,4S)-2-[(R)-{[(2R)-2-amino-2-phenylacetyl]amino}(carboxy)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Beta-lactamase, ... | | Authors: | Jeong, B.G, Kim, M.Y, Jeong, C.S, Do, H.W, Lee, J.H, Cha, S.S. | | Deposit date: | 2023-03-21 | | Release date: | 2024-05-15 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Characterization of the extended substrate spectrum of the class A beta-lactamase CESS-1 from Stenotrophomonas sp. and structure-based investigation into its substrate preference.
Int J Antimicrob Agents, 63, 2024
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8JM8
 | | Endo-deglycosylated hydroxynitrile lyase isozyme 5 mutant L331A from Prunus communis complexed with (R)-2-(2,2-dimethyl-4H-benzo[d][1,3]dioxin-6-yl)-2-hydroxyacetonitrile | | Descriptor: | (R)-2-(2,2-dimethyl-4H-benzo[d][1,3]dioxin-6-yl)-2-hydroxyacetonitrile, (R)-mandelonitrile lyase, 1,2-ETHANEDIOL, ... | | Authors: | Zheng, Y.-C, Li, F.-L, Yu, H.-L, Xu, J.-H. | | Deposit date: | 2023-06-04 | | Release date: | 2024-06-05 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Endo-deglycosylated hydroxynitrile lyase isozyme 5 mutant L331A from Prunus communis complexed with (R)-2-(2,2-dimethyl-4H-benzo[d][1,3]dioxin-6-yl)-2-hydroxyacetonitrile
To Be Published
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8JM0
 | | Endo-deglycosylated hydroxynitrile lyase isozyme 5 mutant L331A from Prunus communis complexed with 2,2-dimethyl-4H-benzo[d][1,3]dioxine-6-carbaldehyde from the cyanohydrin cleavage | | Descriptor: | (R)-mandelonitrile lyase, 2,2-dimethyl-4H-1,3-benzodioxine-6-carbaldehyde, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zheng, Y.C, Li, F.L, Yu, H.L, Xu, J.H. | | Deposit date: | 2023-06-04 | | Release date: | 2024-06-12 | | Last modified: | 2025-10-08 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Endo-deglycosylated hydroxynitrile lyase isozyme 5 mutant L331A from Prunus communis complexed with 2,2-dimethyl-4H-benzo[d][1,3]dioxine-6-carbaldehyde from the cyanohydrin cleavage
To Be Published
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7SNQ
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7TFO
 | | Cryo-EM structure of HIV-1 Env trimer BG505 SOSIP.664 in complex with CD4bs antibody Ab1573 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CD4 binding site antibody Ab1573 - Fab heavy chain, ... | | Authors: | Yang, Z, Bjorkman, P.J. | | Deposit date: | 2022-01-06 | | Release date: | 2022-01-26 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (4.1 Å) | | Cite: | Neutralizing antibodies induced in immunized macaques recognize the CD4-binding site on an occluded-open HIV-1 envelope trimer.
Nat Commun, 13, 2022
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6VI0
 | | Cryo-EM structure of VRC01.23 in complex with HIV-1 Env BG505 DS.SOSIP | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, BG505 gp120, ... | | Authors: | Gorman, J, Kwong, P.D. | | Deposit date: | 2020-01-10 | | Release date: | 2021-01-13 | | Last modified: | 2024-11-06 | | Method: | ELECTRON MICROSCOPY (3.43 Å) | | Cite: | A matrix of structure-based designs yields improved VRC01-class antibodies for HIV-1 therapy and prevention.
Mabs, 13
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7TD3
 | | Sphingosine-1-phosphate receptor 1-Gi complex bound to S1P | | Descriptor: | (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate, 2-acetamido-2-deoxy-beta-D-glucopyranose, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Liu, S, Paknejad, N, Zhu, L, Kihara, Y, Ray, D, Chun, J, Liu, W, Hite, R.K, Huang, X.Y. | | Deposit date: | 2021-12-30 | | Release date: | 2022-02-09 | | Last modified: | 2024-10-09 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Differential activation mechanisms of lipid GPCRs by lysophosphatidic acid and sphingosine 1-phosphate.
Nat Commun, 13, 2022
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8JNZ
 | | Human ADP-ribosyltransferase 1 (PARP1) catalytic domain bound to a pyrazolopyrimidine carboxamide inhibitor | | Descriptor: | 6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide, Poly [ADP-ribose] polymerase 1, processed C-terminus, ... | | Authors: | Wang, X.Y, Wang, C.Y, Zhou, J, Xu, B.L. | | Deposit date: | 2023-06-06 | | Release date: | 2024-06-12 | | Last modified: | 2025-05-14 | | Method: | X-RAY DIFFRACTION (2.84 Å) | | Cite: | Employing a Highly Potent Fluorescence Probe to Discover a PARP-1/2 Binder and the Complex Structures Analysis.
Chemmedchem, 2025
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4X3O
 | | Sirt2 in complex with a myristoyl peptide | | Descriptor: | 1,2-ETHANEDIOL, NAD-dependent protein deacetylase sirtuin-2, ZINC ION, ... | | Authors: | Wang, Y, Zhang, W.Z, Hao, Q. | | Deposit date: | 2014-12-01 | | Release date: | 2016-01-13 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Deacylation Mechanism by SIRT2 Revealed in the 1'-SH-2'-O-Myristoyl Intermediate Structure.
Cell Chem Biol, 24, 2017
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9HUD
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4WU3
 | | Structure of the PTP-like myo-inositol phosphatase from Mitsuokella multacida in complex with myo-inositol-(1,3,4,5)-tetrakisphosphate | | Descriptor: | GLYCEROL, INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE, MYO-INOSITOL PHOSPHOHYDROLASE, ... | | Authors: | Bruder, L.M, Mosimann, S.C. | | Deposit date: | 2014-10-30 | | Release date: | 2015-12-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure of the PTP-like phytase from Selenomonas ruminantium in complex with myo-inositol-(1,3,4,5)-tetrakisphosphate
To Be Published
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7TFN
 | | Cryo-EM structure of CD4bs antibody Ab1303 in complex with HIV-1 Env trimer BG505 SOSIP.664 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Anti-HIV-1 CD4bs antibody Fab Ab1303 - Heavy chain, ... | | Authors: | Yang, Z, Bjorkman, P.J. | | Deposit date: | 2022-01-06 | | Release date: | 2022-01-19 | | Last modified: | 2024-10-30 | | Method: | ELECTRON MICROSCOPY (4 Å) | | Cite: | Neutralizing antibodies induced in immunized macaques recognize the CD4-binding site on an occluded-open HIV-1 envelope trimer.
Nat Commun, 13, 2022
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9J5V
 | | Human Lysophosphatidic Acid Receptor 1-Gi complex bound to CpY | | Descriptor: | CpY, 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: | Akasaka, H, Shihoya, W, Nureki, O. | | Deposit date: | 2024-08-13 | | Release date: | 2024-11-27 | | Last modified: | 2025-07-02 | | Method: | ELECTRON MICROSCOPY (2.86 Å) | | Cite: | Structural mechanisms of potent lysophosphatidic acid receptor 1 activation by nonlipid basic agonists.
Commun Biol, 7, 2024
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4UWF
 | | Discovery of (2S)-8-((3R)-3-Methylmorpholin-4-yl)-1-(3-methyl-2-oxo- butyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrimido(1,2-a)pyrimidin-6- one: a Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors | | Descriptor: | (8S)-9-[3,5-bis(fluoranyl)phenyl]-2-morpholin-4-yl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one, PHOSPHATIDYLINOSITOL 3-KINASE CATALYTIC SUBUNIT TYPE 3 | | Authors: | Pasquier, B, El-Ahmad, Y, Filoche-Romme, B, Dureuil, C, Fassy, F, Abecassis, P.Y, Mathieu, M, Bertrand, T, Benard, T, Barriere, C, ElBatti, S, Letallec, J.P, Sonnefraud, V, Brollo, M, Delbarre, L, Loyau, V, Pilorge, F, Bertin, L, Richepin, P, Arigon, J, Labrosse, J.R, Clement, J, Durand, F, Combet, R, Perraut, P, Leroy, V, Gay, F, Lefrancois, D, Bretin, F, Marquette, J.P, Michot, N, Caron, A, Castell, C, Schio, L, McCort, G, Goulaouic, H, Garcia-Echeverria, C, Ronan, B. | | Deposit date: | 2014-08-12 | | Release date: | 2014-11-26 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.99 Å) | | Cite: | Discovery of (2S)-8-[(3R)-3-Methylmorpholin-4-Yl]-1-(3-Methyl-2-Oxobutyl)-2-(Trifluoromethyl)-3,4-Dihydro-2H-Pyrimido[1,2-A]Pyrimidin-6-One: A Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors.
J.Med.Chem., 58, 2015
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4W8L
 | | Structure of GH10 from Paenibacillus barcinonensis | | Descriptor: | CALCIUM ION, Endo-1,4-beta-xylanase C, GLYCEROL | | Authors: | Sainz-Polo, M.A, Sanz-Aparicio, J. | | Deposit date: | 2014-08-25 | | Release date: | 2015-06-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Exploring Multimodularity in Plant Cell Wall Deconstruction: STRUCTURAL AND FUNCTIONAL ANALYSIS OF Xyn10C CONTAINING THE CBM22-1-CBM22-2 TANDEM.
J.Biol.Chem., 290, 2015
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4UWH
 | | Discovery of (2S)-8-((3R)-3-Methylmorpholin-4-yl)-1-(3-methyl-2-oxo- butyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrimido(1,2-a)pyrimidin-6- one: a Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors | | Descriptor: | (8S)-9-[(2R)-2-hydroxy-2-phenylethyl]-2-(morpholin-4-yl)-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one, PHOSPHATIDYLINOSITOL 3-KINASE CATALYTIC SUBUNIT TYPE 3, SODIUM ION | | Authors: | Pasquier, B, El-Ahmad, Y, Filoche-Romme, B, Dureuil, C, Fassy, F, Abecassis, P.Y, Mathieu, M, Bertrand, T, Benard, T, Barriere, C, ElBatti, S, Letallec, J.P, Sonnefraud, V, Brollo, M, Delbarre, L, Loyau, V, Pilorge, F, Bertin, L, Richepin, P, Arigon, J, Labrosse, J.R, Clement, J, Durand, F, Combet, R, Perraut, P, Leroy, V, Gay, F, Lefrancois, D, Bretin, F, Marquette, J.P, Michot, N, Caron, A, Castell, C, Schio, L, McCort, G, Goulaouic, H, Garcia-Echeverria, C, Ronan, B. | | Deposit date: | 2014-08-12 | | Release date: | 2014-11-26 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Discovery of (2S)-8-[(3R)-3-Methylmorpholin-4-Yl]-1-(3-Methyl-2-Oxo-Butyl)-2-(Trifluoromethyl)-3,4-Dihydro-2H-Pyrimido[1,2-A]Pyrimidin-6-One: A Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors.
J.Med.Chem., 58, 2015
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4WG5
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4WG3
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4WG4
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4WN1
 | | Crystal structure of PDE10A in complex with 1-methyl-5-(1-methyl-3-{[4-(quinolin-2-yl)phenoxy]methyl}-1H-pyrazol-4-yl)pyridin-2(1H)-one | | Descriptor: | 1-methyl-5-(1-methyl-3-{[4-(quinolin-2-yl)phenoxy]methyl}-1H-pyrazol-4-yl)pyridin-2(1H)-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Amano, Y, Honbou, K. | | Deposit date: | 2014-10-10 | | Release date: | 2014-12-31 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (3.13 Å) | | Cite: | Synthesis, SAR study, and biological evaluation of novel quinoline derivatives as phosphodiesterase 10A inhibitors with reduced CYP3A4 inhibition.
Bioorg.Med.Chem., 23, 2015
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4W89
 | | Crystal structure of XEG5A, a GH5 xyloglucan-specific endo-beta-1,4-glucanase from metagenomic library, in complex with cellotriose | | Descriptor: | MAGNESIUM ION, Xyloglucan-specific endo-beta-1,4-glucanase, beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-alpha-D-glucopyranose | | Authors: | Santos, C.R, Cordeiro, R.L, Wong, D.W.S, Murakami, M.T. | | Deposit date: | 2014-08-22 | | Release date: | 2015-03-11 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural Basis for Xyloglucan Specificity and alpha-d-Xylp(1 6)-d-Glcp Recognition at the -1 Subsite within the GH5 Family.
Biochemistry, 54, 2015
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