7S2Y
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7s2y by Molmil](/molmil-images/mine/7s2y) | SAMHD1 HD domain bound to CNDAC | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, 4-amino-1-{2-cyano-2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabinofuranosyl}pyrimidin-2(1H)-one, Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, ... | Authors: | Digianantonio, K.M, Xiong, Y. | Deposit date: | 2021-09-04 | Release date: | 2021-10-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Differences between intrinsic and acquired nucleoside analogue resistance in acute myeloid leukaemia cells. J Exp Clin Cancer Res, 40, 2021
|
|
1R9H
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1r9h by Molmil](/molmil-images/mine/1r9h) | |
6YRP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6yrp by Molmil](/molmil-images/mine/6yrp) | Crystal Structure of the VIM-2 Acquired Metallo-beta-Lactamase in Complex with JMV-4690 (Cpd 31) | Descriptor: | 1,2-ETHANEDIOL, 2-[[[3-(5-methoxy-2-oxidanyl-phenyl)-5-sulfanylidene-1~{H}-1,2,4-triazol-4-yl]amino]methyl]benzoic acid, ACETATE ION, ... | Authors: | Docquier, J.D, Pozzi, C, De Luca, F, Benvenuti, M, Mangani, S. | Deposit date: | 2020-04-20 | Release date: | 2020-09-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | 4-Amino-1,2,4-triazole-3-thione-derived Schiff bases as metallo-beta-lactamase inhibitors. Eur.J.Med.Chem., 208, 2020
|
|
7S13
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7s13 by Molmil](/molmil-images/mine/7s13) | Crystal structure of Fab in complex with mouse CD96 dimer | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, CITRATE ANION, ... | Authors: | Lee, P.S, Barman, I, Strop, P. | Deposit date: | 2021-08-31 | Release date: | 2021-10-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Antibody blockade of CD96 by distinct molecular mechanisms. Mabs, 13, 2021
|
|
7S11
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7s11 by Molmil](/molmil-images/mine/7s11) | Crystal structure of Fab in complex with mouse CD96 monomer | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Fab heavy chain, Fab light chain, ... | Authors: | Lee, P.S, Chau, B, Strop, P. | Deposit date: | 2021-08-31 | Release date: | 2021-11-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | Antibody blockade of CD96 by distinct molecular mechanisms. Mabs, 13, 2021
|
|
7S7I
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7s7i by Molmil](/molmil-images/mine/7s7i) | Crystal structure of Fab in complex with MICA alpha3 domain | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Fab heavy chain, ... | Authors: | Lee, P.S, Strop, P. | Deposit date: | 2021-09-16 | Release date: | 2022-10-05 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Residue-Level Characterization of Antibody Binding Epitopes Using Carbene Chemical Footprinting. Anal.Chem., 95, 2023
|
|
7O2V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7o2v by Molmil](/molmil-images/mine/7o2v) | AURORA KINASE A IN COMPLEX WITH THE AUR-A/PDK1 INHIBITOR VI8 | Descriptor: | 1-[[3,4-bis(fluoranyl)phenyl]methyl]-~{N}-[(1~{R})-2-[[(3~{E})-3-(1~{H}-imidazol-5-ylmethylidene)-2-oxidanylidene-1~{H}-indol-5-yl]amino]-2-oxidanylidene-1-phenyl-ethyl]-6-methyl-2-oxidanylidene-pyridine-3-carboxamide, Aurora kinase A | Authors: | Garau, G. | Deposit date: | 2021-03-31 | Release date: | 2021-10-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Development of potent dual PDK1/AurA kinase inhibitors for cancer therapy: Lead-optimization, structural insights, and ADME-Tox profile. Eur.J.Med.Chem., 226, 2021
|
|
7F8G
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7f8g by Molmil](/molmil-images/mine/7f8g) | |
7F8H
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7f8h by Molmil](/molmil-images/mine/7f8h) | |
7FEE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7fee by Molmil](/molmil-images/mine/7fee) | Crystal structure of the allosteric modulator ZCZ011 binding to CP55940-bound cannabinoid receptor 1 | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)phenol, 6-methyl-3-[(1S)-2-nitro-1-thiophen-2-yl-ethyl]-2-phenyl-1H-indole, ... | Authors: | Wang, X, Zhao, C, Shao, Z. | Deposit date: | 2021-07-19 | Release date: | 2022-06-15 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Molecular mechanism of allosteric modulation for the cannabinoid receptor CB1. Nat.Chem.Biol., 18, 2022
|
|
1ALV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1alv by Molmil](/molmil-images/mine/1alv) | CALCIUM BOUND DOMAIN VI OF PORCINE CALPAIN | Descriptor: | CALCIUM ION, CALPAIN | Authors: | Narayana, S.V.L, Lin, G, Chattopadhyay, D, Maki, M. | Deposit date: | 1997-06-03 | Release date: | 1998-06-03 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structure of calcium bound domain VI of calpain at 1.9 A resolution and its role in enzyme assembly, regulation, and inhibitor binding. Nat.Struct.Biol., 4, 1997
|
|
1OOE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1ooe by Molmil](/molmil-images/mine/1ooe) | Structural Genomics of Caenorhabditis elegans : Dihydropteridine reductase | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Dihydropteridine reductase | Authors: | Symersky, J, Li, S, Nagy, L, Qiu, S, Lin, G, Tsao, J, Luo, D, Carson, M, DeLucas, L, Luo, M, Southeast Collaboratory for Structural Genomics (SECSG) | Deposit date: | 2003-03-03 | Release date: | 2003-03-18 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structural genomics of Caenorhabditis elegans: structure of dihydropteridine reductase. Proteins, 53, 2003
|
|
1ALW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1alw by Molmil](/molmil-images/mine/1alw) | INHIBITOR AND CALCIUM BOUND DOMAIN VI OF PORCINE CALPAIN | Descriptor: | 3-(4-IODO-PHENYL)-2-MERCAPTO-PROPIONIC ACID, CALCIUM ION, CALPAIN | Authors: | Narayana, S.V.L, Lin, G. | Deposit date: | 1997-06-04 | Release date: | 1998-06-10 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Crystal structure of calcium bound domain VI of calpain at 1.9 A resolution and its role in enzyme assembly, regulation, and inhibitor binding. Nat.Struct.Biol., 4, 1997
|
|
1PGV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1pgv by Molmil](/molmil-images/mine/1pgv) | Structural Genomics of Caenorhabditis elegans: tropomodulin C-terminal domain | Descriptor: | tropomodulin TMD-1 | Authors: | Symersky, J, Lu, S, Li, S, Chen, L, Meehan, E, Luo, M, Qiu, S, Bunzel, R.J, Luo, D, Arabashi, A, Nagy, L.A, Lin, G, Luan, W.C.-H, Carson, M, Gray, R, Huang, W, Southeast Collaboratory for Structural Genomics (SECSG) | Deposit date: | 2003-05-28 | Release date: | 2003-06-10 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural genomics of Caenorhabditis elegans: crystal structure of the tropomodulin C-terminal domain Proteins, 56, 2004
|
|
6GRZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6grz by Molmil](/molmil-images/mine/6grz) | |
2GP4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2gp4 by Molmil](/molmil-images/mine/2gp4) | |
2H42
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2h42 by Molmil](/molmil-images/mine/2h42) | Crystal structure of PDE5 in complex with sildenafil | Descriptor: | 5-{2-ETHOXY-5-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}-1-METHYL-3-PROPYL-1H,6H,7H-PYRAZOLO[4,3-D]PYRIMIDIN-7-ONE, MAGNESIUM ION, ZINC ION, ... | Authors: | Wang, H, Ke, H. | Deposit date: | 2006-05-23 | Release date: | 2006-06-06 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Multiple Conformations of Phosphodiesterase-5: Implications for enzyme function and drug development J.Biol.Chem., 281, 2006
|
|
2H44
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2h44 by Molmil](/molmil-images/mine/2h44) | Crystal structure of PDE5A1 in complex with icarisid II | Descriptor: | 5,7-DIHYDROXY-2-(4-METHOXYPHENYL)-8-(3-METHYLBUTYL)-4-OXO-4H-CHROMEN-3-YL 6-DEOXY-ALPHA-L-MANNOPYRANOSIDE, MAGNESIUM ION, ZINC ION, ... | Authors: | Wang, H, Ke, H. | Deposit date: | 2006-05-23 | Release date: | 2006-06-06 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Multiple Conformations of Phosphodiesterase-5: Implications for enzyme function and drug development J.Biol.Chem., 281, 2006
|
|
6YL4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6yl4 by Molmil](/molmil-images/mine/6yl4) | Soluble epoxide hydrolase in complex with 3-((R)-3-(1-hydroxyureido)but-1-yn-1-yl)-N-((S)-3-phenyl-3-(4-trifluoromethoxy)phenyl)propyl)benzamide | Descriptor: | 3-[(3~{R})-3-[aminocarbonyl(oxidanyl)amino]but-1-ynyl]-~{N}-[(3~{S})-3-phenyl-3-[4-(trifluoromethyloxy)phenyl]propyl]benzamide, Bifunctional epoxide hydrolase 2 | Authors: | Kramer, J.S, Pogoryelov, D, Hiesinger, K, Proschak, E. | Deposit date: | 2020-04-06 | Release date: | 2020-10-21 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.001 Å) | Cite: | Design, Synthesis, and Structure-Activity Relationship Studies of Dual Inhibitors of Soluble Epoxide Hydrolase and 5-Lipoxygenase. J.Med.Chem., 63, 2020
|
|
6ZO1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6zo1 by Molmil](/molmil-images/mine/6zo1) | 1.61 A resolution 3,5-dimethylcatechol (3,5-dimethylbenzene-1,2-diol) inhibited Sporosarcina pasteurii urease | Descriptor: | 1,2-ETHANEDIOL, HYDROXIDE ION, NICKEL (II) ION, ... | Authors: | Mazzei, L, Cianci, M, Musiani, F, Ciurli, S. | Deposit date: | 2020-07-07 | Release date: | 2020-12-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Inhibition of Urease, a Ni-Enzyme: The Reactivity of a Key Thiol With Mono- and Di-Substituted Catechols Elucidated by Kinetic, Structural, and Theoretical Studies. Angew.Chem.Int.Ed.Engl., 60, 2021
|
|
6ZO0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6zo0 by Molmil](/molmil-images/mine/6zo0) | 2.23 A resolution 3,4-dimethylcatechol (3,4-dimethylbenzene-1,2-diol) inhibited Sporosarcina pasteurii urease | Descriptor: | 1,2-ETHANEDIOL, HYDROXIDE ION, NICKEL (II) ION, ... | Authors: | Mazzei, L, Cianci, M, Musiani, F, Ciurli, S. | Deposit date: | 2020-07-07 | Release date: | 2020-12-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Inhibition of Urease, a Ni-Enzyme: The Reactivity of a Key Thiol With Mono- and Di-Substituted Catechols Elucidated by Kinetic, Structural, and Theoretical Studies. Angew.Chem.Int.Ed.Engl., 60, 2021
|
|
6ZNY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6zny by Molmil](/molmil-images/mine/6zny) | 1.50 A resolution 3-methylcatechol (3-methylbenzene-1,2-diol) inhibited Sporosarcina pasteurii urease | Descriptor: | 1,2-ETHANEDIOL, HYDROXIDE ION, NICKEL (II) ION, ... | Authors: | Mazzei, L, Cianci, M, Musiani, F, Ciurli, S. | Deposit date: | 2020-07-07 | Release date: | 2020-12-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Inhibition of Urease, a Ni-Enzyme: The Reactivity of a Key Thiol With Mono- and Di-Substituted Catechols Elucidated by Kinetic, Structural, and Theoretical Studies. Angew.Chem.Int.Ed.Engl., 60, 2021
|
|
6ZO2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6zo2 by Molmil](/molmil-images/mine/6zo2) | 1.65 A resolution 4,5-dimethylcatechol (4,5-dimethylbenzene-1,2-diol) inhibited Sporosarcina pasteurii urease | Descriptor: | 1,2-ETHANEDIOL, HYDROXIDE ION, NICKEL (II) ION, ... | Authors: | Mazzei, L, Cianci, M, Musiani, F, Ciurli, S. | Deposit date: | 2020-07-07 | Release date: | 2020-12-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Inhibition of Urease, a Ni-Enzyme: The Reactivity of a Key Thiol With Mono- and Di-Substituted Catechols Elucidated by Kinetic, Structural, and Theoretical Studies. Angew.Chem.Int.Ed.Engl., 60, 2021
|
|
6ZNZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6znz by Molmil](/molmil-images/mine/6znz) | 1.89 A resolution 4-methylcatechol (4-methylbenzene-1,2-diol) inhibited Sporosarcina pasteurii urease | Descriptor: | 1,2-ETHANEDIOL, HYDROXIDE ION, NICKEL (II) ION, ... | Authors: | Mazzei, L, Cianci, M, Musiani, F, Ciurli, S. | Deposit date: | 2020-07-07 | Release date: | 2020-12-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Inhibition of Urease, a Ni-Enzyme: The Reactivity of a Key Thiol With Mono- and Di-Substituted Catechols Elucidated by Kinetic, Structural, and Theoretical Studies. Angew.Chem.Int.Ed.Engl., 60, 2021
|
|
6ZO3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6zo3 by Molmil](/molmil-images/mine/6zo3) | 1.55 A resolution 3,6-dimethylcatechol (3,6-dimethylbenzene-1,2-diol) inhibited Sporosarcina pasteurii urease | Descriptor: | 1,2-ETHANEDIOL, HYDROXIDE ION, NICKEL (II) ION, ... | Authors: | Mazzei, L, Cianci, M, Musiani, F, Ciurli, S. | Deposit date: | 2020-07-07 | Release date: | 2020-12-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Inhibition of Urease, a Ni-Enzyme: The Reactivity of a Key Thiol With Mono- and Di-Substituted Catechols Elucidated by Kinetic, Structural, and Theoretical Studies. Angew.Chem.Int.Ed.Engl., 60, 2021
|
|