6DKD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6dkd by Molmil](/molmil-images/mine/6dkd) | Yeast Ddi2 Cyanamide Hydratase | Descriptor: | DNA damage-inducible protein, SULFATE ION, ZINC ION | Authors: | Moore, S.A, Xiao, W, Li, J. | Deposit date: | 2018-05-29 | Release date: | 2019-05-08 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structure of Ddi2, a highly inducible detoxifying metalloenzyme fromSaccharomyces cerevisiae. J.Biol.Chem., 294, 2019
|
|
6DKC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6dkc by Molmil](/molmil-images/mine/6dkc) | Yeast Ddi2 Cyanamide Hydratase, T157V mutant, apo structure | Descriptor: | DNA damage-inducible protein, SULFATE ION, ZINC ION | Authors: | Moore, S.A, Xiao, W, Li, J. | Deposit date: | 2018-05-29 | Release date: | 2019-05-08 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structure of Ddi2, a highly inducible detoxifying metalloenzyme fromSaccharomyces cerevisiae. J.Biol.Chem., 294, 2019
|
|
6DWJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6dwj by Molmil](/molmil-images/mine/6dwj) | SAMHD1 Bound to Vidarabine-TP in the Catalytic Pocket | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, 9-{5-O-[(S)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabinofuranosyl}-9H-purin-6-amine, Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, ... | Authors: | Knecht, K.M, Buzovetsky, O, Schneider, C, Thomas, D, Srikanth, V, Kaderali, L, Tofoleanu, F, Reiss, K, Ferreiros, N, Geisslinger, G, Batista, V.S, Ji, X, Cinatl, J, Keppler, O.T, Xiong, Y. | Deposit date: | 2018-06-26 | Release date: | 2018-10-24 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | The structural basis for cancer drug interactions with the catalytic and allosteric sites of SAMHD1. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
|
|
6DWD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6dwd by Molmil](/molmil-images/mine/6dwd) | SAMHD1 Bound to Clofarabine-TP in the Catalytic Pocket and Allosteric Pocket | Descriptor: | 3,3',3''-phosphanetriyltripropanoic acid, 9-{2-deoxy-2-fluoro-5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabinofuranosyl}-2-me thyl-9H-purin-6-amine, Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, ... | Authors: | Knecht, K.M, Buzovetsky, O, Schneider, C, Thomas, D, Srikanth, V, Kaderali, L, Tofoleanu, F, Reiss, K, Ferreiros, N, Geisslinger, G, Batista, V.S, Ji, X, Cinatl, J, Keppler, O.T, Xiong, Y. | Deposit date: | 2018-06-26 | Release date: | 2018-10-10 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The structural basis for cancer drug interactions with the catalytic and allosteric sites of SAMHD1. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
|
|
6DW4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6dw4 by Molmil](/molmil-images/mine/6dw4) | SAMHD1 Bound to Cladribine-TP in the Catalytic Pocket and Allosteric Pocket | Descriptor: | 2'-deoxy-2-methyladenosine 5'-(tetrahydrogen triphosphate), Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, GUANOSINE-5'-TRIPHOSPHATE, ... | Authors: | Knecht, K.M, Buzovetsky, O, Schneider, C, Thomas, D, Srikanth, V, Kaderali, L, Tofoleanu, F, Reiss, K, Ferreiros, N, Geisslinger, G, Batista, V.S, Ji, X, Cinatl, J, Keppler, O.T, Xiong, Y. | Deposit date: | 2018-06-26 | Release date: | 2018-10-10 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | The structural basis for cancer drug interactions with the catalytic and allosteric sites of SAMHD1. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
|
|
5TKA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5tka by Molmil](/molmil-images/mine/5tka) | |
5TK6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5tk6 by Molmil](/molmil-images/mine/5tk6) | |
5TK8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5tk8 by Molmil](/molmil-images/mine/5tk8) | |
5TK9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5tk9 by Molmil](/molmil-images/mine/5tk9) | Structure of the HD-domain phosphohydrolase OxsA with Oxetanocin-A bound | Descriptor: | MAGNESIUM ION, OxsA protein, [(2S,3R,4R)-4-(6-amino-9H-purin-9-yl)oxetane-2,3-diyl]dimethanol | Authors: | Bridwell-Rabb, J, Drennan, C.L. | Deposit date: | 2016-10-06 | Release date: | 2016-11-16 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.843 Å) | Cite: | An HD domain phosphohydrolase active site tailored for oxetanocin-A biosynthesis. Proc. Natl. Acad. Sci. U.S.A., 113, 2016
|
|
5TK7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5tk7 by Molmil](/molmil-images/mine/5tk7) | |
6DKA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6dka by Molmil](/molmil-images/mine/6dka) | Yeast Ddi2 Cyanamide Hydratase | Descriptor: | CYANAMIDE, DNA damage-inducible protein, SULFATE ION, ... | Authors: | Moore, S.A, Xiao, W, Li, J. | Deposit date: | 2018-05-29 | Release date: | 2019-05-08 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.901 Å) | Cite: | Structure of Ddi2, a highly inducible detoxifying metalloenzyme fromSaccharomyces cerevisiae. J.Biol.Chem., 294, 2019
|
|
6DW7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6dw7 by Molmil](/molmil-images/mine/6dw7) | SAMHD1 without Catalytic Nucleotides | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, GLYCINE, ... | Authors: | Knecht, K.M, Buzovetsky, O, Schneider, C, Thomas, D, Srikanth, V, Kaderali, L, Tofoleanu, F, Reiss, K, Ferreiros, N, Geisslinger, G, Batista, V.S, Ji, X, Cinatl, J, Keppler, O.T, Xiong, Y. | Deposit date: | 2018-06-26 | Release date: | 2018-10-10 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | The structural basis for cancer drug interactions with the catalytic and allosteric sites of SAMHD1. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
|
|
6DW3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6dw3 by Molmil](/molmil-images/mine/6dw3) | SAMHD1 Bound to Cytarabine-TP in the Catalytic Pocket | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, 4-amino-1-{5-O-[(S)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabinofuranosyl}pyrimidin-2(1H)-one, Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, ... | Authors: | Knecht, K.M, Buzovetsky, O, Schneider, C, Thomas, D, Srikanth, V, Kaderali, L, Tofoleanu, F, Reiss, K, Ferreiros, N, Geisslinger, G, Batista, V.S, Ji, X, Cinatl, J, Keppler, O.T, Xiong, Y. | Deposit date: | 2018-06-26 | Release date: | 2018-10-10 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The structural basis for cancer drug interactions with the catalytic and allosteric sites of SAMHD1. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
|
|
6DW5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6dw5 by Molmil](/molmil-images/mine/6dw5) | SAMHD1 Bound to Gemcitabine-TP in the Catalytic Pocket | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, 2'-deoxy-2',2'-difluorocytidine 5'-(tetrahydrogen triphosphate), Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, ... | Authors: | Knecht, K.M, Buzovetsky, O, Schneider, C, Thomas, D, Srikanth, V, Kaderali, L, Tofoleanu, F, Reiss, K, Ferreiros, N, Geisslinger, G, Batista, V.S, Ji, X, Cinatl, J, Keppler, O.T, Xiong, Y. | Deposit date: | 2018-06-26 | Release date: | 2018-10-10 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | The structural basis for cancer drug interactions with the catalytic and allosteric sites of SAMHD1. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
|
|
4MLM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4mlm by Molmil](/molmil-images/mine/4mlm) | Crystal Structure of PhnZ from uncultured bacterium HF130_AEPn_1 | Descriptor: | FE (III) ION, GLYCEROL, L(+)-TARTARIC ACID, ... | Authors: | van Staalduinen, L.M, McSorley, F.R, Zechel, D.L, Jia, Z, Montreal-Kingston Bacterial Structural Genomics Initiative (BSGI) | Deposit date: | 2013-09-06 | Release date: | 2014-04-16 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Crystal structure of PhnZ in complex with substrate reveals a di-iron oxygenase mechanism for catabolism of organophosphonates. Proc.Natl.Acad.Sci.USA, 111, 2014
|
|
4N6W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4n6w by Molmil](/molmil-images/mine/4n6w) | X-Ray Crystal Structure of Citrate-bound PhnZ | Descriptor: | CITRATE ANION, FE (III) ION, Predicted HD phosphohydrolase PhnZ | Authors: | Worsdorfer, B, Lingaraju, M, Yennawar, N.H, Boal, A.K, Krebs, C, Bollinger Jr, J.M, Pandelia, M.E. | Deposit date: | 2013-10-14 | Release date: | 2013-11-27 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Organophosphonate-degrading PhnZ reveals an emerging family of HD domain mixed-valent diiron oxygenases. Proc.Natl.Acad.Sci.USA, 110, 2013
|
|
6DWK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6dwk by Molmil](/molmil-images/mine/6dwk) | SAMHD1 Bound to Fludarabine-TP in the Catalytic Pocket | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-fluoro-9-{5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabinofuranosyl}-9H-purin-6-a mine, ... | Authors: | Knecht, K.M, Buzovetsky, O, Schneider, C, Thomas, D, Srikanth, V, Kaderali, L, Tofoleanu, F, Reiss, K, Ferreiros, N, Geisslinger, G, Batista, V.S, Ji, X, Cinatl, J, Keppler, O.T, Xiong, Y. | Deposit date: | 2018-06-26 | Release date: | 2018-10-10 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | The structural basis for cancer drug interactions with the catalytic and allosteric sites of SAMHD1. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
|
|
6DK9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6dk9 by Molmil](/molmil-images/mine/6dk9) | Yeast Ddi2 Cyanamide Hydratase | Descriptor: | DNA damage-inducible protein, SULFATE ION, ZINC ION | Authors: | Moore, S.A, Xiao, W, Li, J. | Deposit date: | 2018-05-29 | Release date: | 2019-05-08 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structure of Ddi2, a highly inducible detoxifying metalloenzyme fromSaccharomyces cerevisiae. J.Biol.Chem., 294, 2019
|
|
4MZ7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4mz7 by Molmil](/molmil-images/mine/4mz7) | Structural insight into dGTP-dependent activation of tetrameric SAMHD1 deoxynucleoside triphosphate triphosphohydrolase | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, ... | Authors: | Zhu, C, Gao, W, Zhao, K, Qin, X, Zhang, Y, Peng, X, Zhang, L, Dong, Y, Zhang, W, Li, P, Wei, W, Gong, Y, Yu, X.F. | Deposit date: | 2013-09-29 | Release date: | 2013-11-20 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural insight into dGTP-dependent activation of tetrameric SAMHD1 deoxynucleoside triphosphate triphosphohydrolase Nat Commun, 4, 2013
|
|
4N71
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4n71 by Molmil](/molmil-images/mine/4n71) | X-Ray Crystal Structure of 2-amino-1-hydroxyethylphosphonate-bound PhnZ | Descriptor: | FE (III) ION, Predicted HD phosphohydrolase PhnZ, [(1R)-2-amino-1-hydroxyethyl]phosphonic acid | Authors: | Woersdoerfer, B, Lingaraju, M, Yennawar, N, Boal, A.K, Krebs, C, Bollinger Jr, J.M, Pandelia, M.-E. | Deposit date: | 2013-10-14 | Release date: | 2013-11-27 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.984 Å) | Cite: | Organophosphonate-degrading PhnZ reveals an emerging family of HD domain mixed-valent diiron oxygenases. Proc.Natl.Acad.Sci.USA, 110, 2013
|
|
4MLN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4mln by Molmil](/molmil-images/mine/4mln) | Crystal of PhnZ bound to (R)-2-amino-1-hydroxyethylphosphonic acid | Descriptor: | FE (III) ION, Predicted HD phosphohydrolase PhnZ, [(1R)-2-amino-1-hydroxyethyl]phosphonic acid | Authors: | van Staalduinen, L.M, McSorley, F.R, Zechel, D.L, Jia, Z, Montreal-Kingston Bacterial Structural Genomics Initiative (BSGI) | Deposit date: | 2013-09-06 | Release date: | 2014-04-16 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal structure of PhnZ in complex with substrate reveals a di-iron oxygenase mechanism for catabolism of organophosphonates. Proc.Natl.Acad.Sci.USA, 111, 2014
|
|
6XU1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6xu1 by Molmil](/molmil-images/mine/6xu1) | Crystal structure of tetrameric human H215A-SAMHD1 (residues 109-626) with GTP, dAMPNPP and Mg | Descriptor: | 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]adenosine, Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, FE (III) ION, ... | Authors: | Morris, E.R, Kunzelmann, S, Caswell, S.J, Arnold, L.H, Purkiss, A.G, Kelly, G, Taylor, I.A. | Deposit date: | 2020-01-17 | Release date: | 2020-06-24 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structures of SAMHD1 inhibitor complexes reveal the mechanism of water-mediated dNTP hydrolysis. Nat Commun, 11, 2020
|
|
6YOM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6yom by Molmil](/molmil-images/mine/6yom) | Crystal structure of tetrameric human D137N-SAMHD1 (residues 109-626) with XTP, dATP, dCMPNPP, Mn and Mg | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]cytidine, Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, ... | Authors: | Morris, E.R, Kunzelmann, S, Caswell, S.J, Arnold, L.H, Purkiss, A.G, Kelly, G, Taylor, I.A. | Deposit date: | 2020-04-14 | Release date: | 2020-06-24 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.25 Å) | Cite: | Crystal structures of SAMHD1 inhibitor complexes reveal the mechanism of water-mediated dNTP hydrolysis. Nat Commun, 11, 2020
|
|
4ZWG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4zwg by Molmil](/molmil-images/mine/4zwg) | Crystal structure of the GTP-dATP-bound catalytic core of SAMHD1 phosphomimetic T592E mutant | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, GUANOSINE-5'-TRIPHOSPHATE, ... | Authors: | Tang, C, Ji, X, Xiong, Y. | Deposit date: | 2015-05-19 | Release date: | 2015-09-02 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Impaired dNTPase Activity of SAMHD1 by Phosphomimetic Mutation of Thr-592. J.Biol.Chem., 290, 2015
|
|
4ZWE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4zwe by Molmil](/molmil-images/mine/4zwe) | |