7PLF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7plf by Molmil](/molmil-images/mine/7plf) | Human Carbonic Anhydrase I in complex with clorsulon | Descriptor: | 4-azanyl-6-[1,2,2-tris(chloranyl)ethenyl]benzene-1,3-disulfonamide, Carbonic anhydrase 1, ZINC ION | Authors: | Angeli, A, Ferraroni, M. | Deposit date: | 2021-08-31 | Release date: | 2022-09-07 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.461 Å) | Cite: | Inhibition of Schistosoma mansoni carbonic anhydrase by the antiparasitic drug clorsulon: X-ray crystallographic and in vitro studies. Acta Crystallogr D Struct Biol, 78, 2022
|
|
7PG5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7pg5 by Molmil](/molmil-images/mine/7pg5) | Crystal Structure of PI3Kalpha | Descriptor: | GLYCEROL, PHOSPHATE ION, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | Authors: | Gong, G, Pinotsis, N, Williams, R.L, Vanhaesebroeck, B. | Deposit date: | 2021-08-13 | Release date: | 2022-08-24 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.20029068 Å) | Cite: | A small-molecule PI3K alpha activator for cardioprotection and neuroregeneration. Nature, 618, 2023
|
|
5XMR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5xmr by Molmil](/molmil-images/mine/5xmr) | Plasmodium vivax SHMT(C346A) bound with PLP-glycine and GS395 | Descriptor: | (4~{S})-6-azanyl-3-methyl-4-[3-[4-(phenylmethyl)sulfonylphenyl]-5-(trifluoromethyl)phenyl]-4-propan-2-yl-2~{H}-pyrano[2 ,3-c]pyrazole-5-carbonitrile, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ... | Authors: | Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G, Diederich, F. | Deposit date: | 2017-05-16 | Release date: | 2017-11-29 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Conformational Aspects in the Design of Inhibitors for Serine Hydroxymethyltransferase (SHMT): Biphenyl, Aryl Sulfonamide, and Aryl Sulfone Motifs Chemistry, 23, 2017
|
|
7PRI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7pri by Molmil](/molmil-images/mine/7pri) | Carbonic Anhydrase from Schistosoma Mansoni in complex with clorsulon | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-azanyl-6-[1,2,2-tris(chloranyl)ethenyl]benzene-1,3-disulfonamide, Carbonic anhydrase, ... | Authors: | Angeli, A, Ferraroni, M. | Deposit date: | 2021-09-21 | Release date: | 2022-10-05 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.679 Å) | Cite: | Inhibition of Schistosoma mansoni carbonic anhydrase by the antiparasitic drug clorsulon: X-ray crystallographic and in vitro studies. Acta Crystallogr D Struct Biol, 78, 2022
|
|
6TZI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6tzi by Molmil](/molmil-images/mine/6tzi) | ADC-7 in complex with boronic acid transition state inhibitor PFC_001 | Descriptor: | Beta-lactamase, phosphonooxy-[[4-[[2,2,2-tris(fluoranyl)ethylsulfonylamino]methyl]-1,2,3-triazol-1-yl]methyl]borinic acid | Authors: | Fish, E.R, Powers, R.A, Wallar, B.J. | Deposit date: | 2019-08-12 | Release date: | 2020-06-24 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.744 Å) | Cite: | 1,2,3-Triazolylmethaneboronate: A Structure Activity Relationship Study of a Class of beta-Lactamase Inhibitors againstAcinetobacter baumanniiCephalosporinase. Acs Infect Dis., 6, 2020
|
|
7PG6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7pg6 by Molmil](/molmil-images/mine/7pg6) | Crystal Structure of PI3Kalpha in complex with the inhibitor NVP-BYL719 | Descriptor: | (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, ... | Authors: | Gong, G, Pinotsis, N, Williams, R.L, Vanhaesebroeck, B. | Deposit date: | 2021-08-13 | Release date: | 2022-08-24 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.49943733 Å) | Cite: | A small-molecule PI3K alpha activator for cardioprotection and neuroregeneration. Nature, 618, 2023
|
|
6TZF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6tzf by Molmil](/molmil-images/mine/6tzf) | ADC-7 in complex with boronic acid transition state inhibitor S17079 | Descriptor: | 3-(1-{[hydroxy(phosphonooxy)boranyl]methyl}-1H-1,2,3-triazol-4-yl)benzoic acid, Beta-lactamase | Authors: | Fish, E.R, Powers, R.A, Wallar, B.J. | Deposit date: | 2019-08-12 | Release date: | 2020-06-24 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | 1,2,3-Triazolylmethaneboronate: A Structure Activity Relationship Study of a Class of beta-Lactamase Inhibitors againstAcinetobacter baumanniiCephalosporinase. Acs Infect Dis., 6, 2020
|
|
6XO2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6xo2 by Molmil](/molmil-images/mine/6xo2) | Structural Characterization of Beta Cyanoalanine Synthase from Tetranychus Urticae (two-spotted spider mite) | Descriptor: | ACETATE ION, Beta-cyanoalanine synthase, PYRIDOXAL-5'-PHOSPHATE | Authors: | Daneshian, L, Schlachter, C, Dermauw, W, Wybouw, N, Van Leeuwen, T, Chruszcz, M. | Deposit date: | 2020-07-06 | Release date: | 2021-05-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structural and functional characterization of beta-cyanoalanine synthase from Tetranychus urticae. Insect Biochem.Mol.Biol., 142, 2022
|
|
5XMP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5xmp by Molmil](/molmil-images/mine/5xmp) | Plasmodium vivax SHMT(C346A) bound with PLP-glycine and MF057 | Descriptor: | 4-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]-~{N}-methyl-~{N}-[2,2,2-tris(fluoranyl)ethyl]benzenesulfonamide, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ... | Authors: | Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G, Diederich, F. | Deposit date: | 2017-05-16 | Release date: | 2017-11-29 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Conformational Aspects in the Design of Inhibitors for Serine Hydroxymethyltransferase (SHMT): Biphenyl, Aryl Sulfonamide, and Aryl Sulfone Motifs Chemistry, 23, 2017
|
|
1FRI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1fri by Molmil](/molmil-images/mine/1fri) | |
5F2R
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5f2r by Molmil](/molmil-images/mine/5f2r) | Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with AMP-PCP | Descriptor: | 78 kDa glucose-regulated protein, MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER | Authors: | Hughes, S.J, Antoshchenko, T, Song, J.H, Pizarro, J, Park, H.W. | Deposit date: | 2015-12-02 | Release date: | 2016-06-15 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Probing the ATP Site of GRP78 with Nucleotide Triphosphate Analogs. Plos One, 11, 2016
|
|
6UNV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6unv by Molmil](/molmil-images/mine/6unv) | |
5XMS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5xms by Molmil](/molmil-images/mine/5xms) | Plasmodium vivax SHMT bound with PLP-glycine and GS498 | Descriptor: | (4~{S})-6-azanyl-4-[3-(2-fluorophenyl)-5-(trifluoromethyl)phenyl]-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5- carbonitrile, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ... | Authors: | Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G, Diederich, F. | Deposit date: | 2017-05-16 | Release date: | 2017-11-29 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Conformational Aspects in the Design of Inhibitors for Serine Hydroxymethyltransferase (SHMT): Biphenyl, Aryl Sulfonamide, and Aryl Sulfone Motifs Chemistry, 23, 2017
|
|
6TZG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6tzg by Molmil](/molmil-images/mine/6tzg) | ADC-7 in complex with boronic acid transition state inhibitor S17083 | Descriptor: | Beta-lactamase, [4-(3-aminocarbonylphenyl)-1,2,3-triazol-1-yl]methyl-phosphonooxy-borinic acid | Authors: | Fish, E.R, Powers, R.A, Wallar, B.J. | Deposit date: | 2019-08-12 | Release date: | 2020-06-24 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.816 Å) | Cite: | 1,2,3-Triazolylmethaneboronate: A Structure Activity Relationship Study of a Class of beta-Lactamase Inhibitors againstAcinetobacter baumanniiCephalosporinase. Acs Infect Dis., 6, 2020
|
|
5XP5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5xp5 by Molmil](/molmil-images/mine/5xp5) | C-Src in complex with ATP-Chf | Descriptor: | MAGNESIUM ION, Proto-oncogene tyrosine-protein kinase Src, [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-[(S)-fluoranyl-[oxidanyl(phosphonooxy)phosphoryl]methyl]phosphinic acid | Authors: | Duan, Y, Guo, M, Dai, S, Chen, L, Chen, Y. | Deposit date: | 2017-06-01 | Release date: | 2018-02-07 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.101 Å) | Cite: | Remarkably Stereospecific Utilization of ATP alpha , beta-Halomethylene Analogues by Protein Kinases. J. Am. Chem. Soc., 139, 2017
|
|
7A1O
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7a1o by Molmil](/molmil-images/mine/7a1o) | FACTOR INHIBITING HIF-1 ALPHA IN COMPLEX WITH ZN(II), 4-ethyl-2-oxoglutarate, AND CONSENSUS ANKYRIN REPEAT DOMAIN (20-MER) | Descriptor: | 4-ethyl-2-oxoglutarate, CONSENSUS ANKYRIN REPEAT DOMAIN, Hypoxia-inducible factor 1-alpha inhibitor, ... | Authors: | Nakashima, Y, Brewitz, L, Schofield, C.J. | Deposit date: | 2020-08-13 | Release date: | 2021-08-25 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | 2-Oxoglutarate derivatives can selectively enhance or inhibit the activity of human oxygenases. Nat Commun, 12, 2021
|
|
7A1Q
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7a1q by Molmil](/molmil-images/mine/7a1q) | FACTOR INHIBITING HIF-1 ALPHA IN COMPLEX WITH ZN(II), 3-(carboxycarbonyl)cyclopentane-1-carboxylic acid, AND CONSENSUS ANKYRIN REPEAT DOMAIN (20-MER) | Descriptor: | 3-(carboxycarbonyl)cyclopentane-1-carboxylic acid, CONSENSUS ANKYRIN REPEAT DOMAIN, Hypoxia-inducible factor 1-alpha inhibitor, ... | Authors: | Nakashima, Y, Brewitz, L, Schofield, C.J. | Deposit date: | 2020-08-13 | Release date: | 2021-08-25 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | 2-Oxoglutarate derivatives can selectively enhance or inhibit the activity of human oxygenases. Nat Commun, 12, 2021
|
|
7A1P
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7a1p by Molmil](/molmil-images/mine/7a1p) | FACTOR INHIBITING HIF-1 ALPHA IN COMPLEX WITH ZN(II), 4-propyl-2-oxoglutarate, AND CONSENSUS ANKYRIN REPEAT DOMAIN (20-MER) | Descriptor: | (4~{S})-2-oxidanylidene-4-propyl-pentanedioic acid, CONSENSUS ANKYRIN REPEAT DOMAIN, Hypoxia-inducible factor 1-alpha inhibitor, ... | Authors: | Nakashima, Y, Brewitz, L, Schofield, C.J. | Deposit date: | 2020-08-13 | Release date: | 2021-08-25 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | 2-Oxoglutarate derivatives can selectively enhance or inhibit the activity of human oxygenases. Nat Commun, 12, 2021
|
|
5EXW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5exw by Molmil](/molmil-images/mine/5exw) | Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with 7-deaza-ATP | Descriptor: | 7-deazaadenosine-5'-triphosphate, 78 kDa glucose-regulated protein | Authors: | Hughes, S.J, Antoshchenko, T, Song, J.H, Pizarro, J, Park, H.W. | Deposit date: | 2015-11-24 | Release date: | 2016-06-15 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Probing the ATP Site of GRP78 with Nucleotide Triphosphate Analogs. Plos One, 11, 2016
|
|
7A1M
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7a1m by Molmil](/molmil-images/mine/7a1m) | FACTOR INHIBITING HIF-1 ALPHA IN COMPLEX WITH ZN(II) AND 3-propyl-2-oxoglutarate | Descriptor: | 3-propyl-2-oxoglutarate, Hypoxia-inducible factor 1-alpha inhibitor, SULFATE ION, ... | Authors: | Nakashima, Y, Brewitz, L, Schofield, C.J. | Deposit date: | 2020-08-13 | Release date: | 2021-08-25 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | 2-Oxoglutarate derivatives can selectively enhance or inhibit the activity of human oxygenases. Nat Commun, 12, 2021
|
|
7A1N
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7a1n by Molmil](/molmil-images/mine/7a1n) | FACTOR INHIBITING HIF-1 ALPHA IN COMPLEX WITH ZN(II), 3-methyl-2-oxoglutarate, AND CONSENSUS ANKYRIN REPEAT DOMAIN (20-MER) | Descriptor: | (3~{S})-3-methyl-2-oxidanylidene-pentanedioic acid, CONSENSUS ANKYRIN REPEAT DOMAIN, Hypoxia-inducible factor 1-alpha inhibitor, ... | Authors: | Nakashima, Y, Brewitz, L, Schofield, C.J. | Deposit date: | 2020-08-13 | Release date: | 2021-08-25 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | 2-Oxoglutarate derivatives can selectively enhance or inhibit the activity of human oxygenases. Nat Commun, 12, 2021
|
|
7A1L
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7a1l by Molmil](/molmil-images/mine/7a1l) | FACTOR INHIBITING HIF-1 ALPHA IN COMPLEX WITH ZN(II) AND 3-methyl-2-oxoglutarate | Descriptor: | (3~{S})-3-methyl-2-oxidanylidene-pentanedioic acid, Hypoxia-inducible factor 1-alpha inhibitor, SULFATE ION, ... | Authors: | Nakashima, Y, Brewitz, L, Schofield, C.J. | Deposit date: | 2020-08-13 | Release date: | 2021-08-25 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | 2-Oxoglutarate derivatives can selectively enhance or inhibit the activity of human oxygenases. Nat Commun, 12, 2021
|
|
7A1J
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7a1j by Molmil](/molmil-images/mine/7a1j) | FACTOR INHIBITING HIF-1 ALPHA IN COMPLEX WITH ZN(II) AND 3-(3-phenylpropyl)-2-oxoglutarate | Descriptor: | 3-(3-phenylpropyl)-2-oxoglutarate, Hypoxia-inducible factor 1-alpha inhibitor, SULFATE ION, ... | Authors: | Nakashima, Y, Brewitz, L, Schofield, C.J. | Deposit date: | 2020-08-13 | Release date: | 2021-08-25 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | 2-Oxoglutarate derivatives can selectively enhance or inhibit the activity of human oxygenases. Nat Commun, 12, 2021
|
|
7A1S
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7a1s by Molmil](/molmil-images/mine/7a1s) | FACTOR INHIBITING HIF-1 ALPHA IN COMPLEX WITH ZN(II), 3-methyl-2-oxoglutarate, AND TANKYRASE-2 (TNKS2) FRAGMENT PEPTIDE (21-MER) | Descriptor: | (3~{S})-3-methyl-2-oxidanylidene-pentanedioic acid, Hypoxia-inducible factor 1-alpha inhibitor, SULFATE ION, ... | Authors: | Nakashima, Y, Brewitz, L, Schofield, C.J. | Deposit date: | 2020-08-13 | Release date: | 2021-08-25 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | 2-Oxoglutarate derivatives can selectively enhance or inhibit the activity of human oxygenases. Nat Commun, 12, 2021
|
|
7A1K
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7a1k by Molmil](/molmil-images/mine/7a1k) | FACTOR INHIBITING HIF-1 ALPHA IN COMPLEX WITH ZN(II) AND 3-((9,9-dimethyl-9H-fluoren-2-yl)methyl)-2-oxoglutarate | Descriptor: | 3-((9,9-dimethyl-9H-fluoren-2-yl)methyl)-2-oxoglutarate, Hypoxia-inducible factor 1-alpha inhibitor, SULFATE ION, ... | Authors: | Nakashima, Y, Brewitz, L, Schofield, C.J. | Deposit date: | 2020-08-13 | Release date: | 2021-08-25 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | 2-Oxoglutarate derivatives can selectively enhance or inhibit the activity of human oxygenases. Nat Commun, 12, 2021
|
|