4QR4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4qr4 by Molmil](/molmil-images/mine/4qr4) | Brd4 Bromodomain 1 complex with its novel inhibitors | Descriptor: | 2-chloro-N-cyclopentyl-5-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)benzenesulfonamide, Bromodomain-containing protein 4 | Authors: | Xiong, B, Cao, D.Y, Chen, T.T, Xu, Y.C. | Deposit date: | 2014-06-30 | Release date: | 2015-07-01 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.28 Å) | Cite: | Fragment-based drug discovery of 2-thiazolidinones as BRD4 inhibitors: 2. Structure-based optimization J.Med.Chem., 58, 2015
|
|
6HZ2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6hz2 by Molmil](/molmil-images/mine/6hz2) | |
7Y44
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7y44 by Molmil](/molmil-images/mine/7y44) | Re-refinement of damage free X-ray structure of bovine cytochrome c oxidase at 1.9 angstrom resolution | Descriptor: | (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(STEAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14-TETRAENOATE, (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE, ... | Authors: | Tsukihara, T, Hirata, K, Ago, H. | Deposit date: | 2022-06-14 | Release date: | 2022-07-20 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Determination of damage-free crystal structure of an X-ray-sensitive protein using an XFEL. Nat.Methods, 11, 2014
|
|
8T7C
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8t7c by Molmil](/molmil-images/mine/8t7c) | Crystal structure of human phospholipase C gamma 2 | Descriptor: | 1,2-ETHANEDIOL, 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-2, CALCIUM ION | Authors: | Chen, Y, Choi, H, Zhuang, N, Hu, L, Qian, D, Wang, J. | Deposit date: | 2023-06-20 | Release date: | 2024-06-26 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | The crystal and cryo-EM structures of PLCg2 reveal dynamic inter-domain recognitions in autoinhibition To Be Published
|
|
7TTI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7tti by Molmil](/molmil-images/mine/7tti) | Human KCC1 bound with VU0463271 In an outward-open state | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, N-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-2-[(6-phenylpyridazin-3-yl)sulfanyl]acetamide, Solute carrier family 12 member 4 | Authors: | Zhao, Y.X, Cao, E.H. | Deposit date: | 2022-02-01 | Release date: | 2022-06-29 | Last modified: | 2022-07-13 | Method: | ELECTRON MICROSCOPY (3.5 Å) | Cite: | Structure of the human cation-chloride cotransport KCC1 in an outward-open state. Proc.Natl.Acad.Sci.USA, 119, 2022
|
|
7TTH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7tth by Molmil](/molmil-images/mine/7tth) | Human potassium-chloride cotransporter 1 in inward-open state | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, POTASSIUM ION, Solute carrier family 12 member 4 | Authors: | Zhao, Y.X, Cao, E.H. | Deposit date: | 2022-02-01 | Release date: | 2022-06-29 | Last modified: | 2022-07-13 | Method: | ELECTRON MICROSCOPY (3.25 Å) | Cite: | Structure of the human cation-chloride cotransport KCC1 in an outward-open state. Proc.Natl.Acad.Sci.USA, 119, 2022
|
|
5VFD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5vfd by Molmil](/molmil-images/mine/5vfd) | Diazabicyclooctenone ETX2514 bound to Class D beta lactamase OXA-24 from A. baumannii | Descriptor: | (2S,5R)-1-formyl-4-methyl-5-[(sulfooxy)amino]-1,2,5,6-tetrahydropyridine-2-carboxamide, (2S,5R)-4-methyl-7-oxo-6-(sulfooxy)-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide, Beta-lactamase, ... | Authors: | Olivier, N.B, Lahiri, S. | Deposit date: | 2017-04-07 | Release date: | 2017-06-07 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | ETX2514 is a broad-spectrum beta-lactamase inhibitor for the treatment of drug-resistant Gram-negative bacteria including Acinetobacter baumannii. Nat Microbiol, 2, 2017
|
|
6KY6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ky6 by Molmil](/molmil-images/mine/6ky6) | Crystal structure of a thermostable aldo-keto reductase Tm1743 in complexs with inhibitor epalrestat in space group P3221cc | Descriptor: | 2,5-diketo-D-gluconic acid reductase, CHLORIDE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Zhang, C.Y, Min, Z.Z, Liu, X.M, Wang, C, Tang, W.R. | Deposit date: | 2019-09-16 | Release date: | 2019-10-02 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Tolrestat acts atypically as a competitive inhibitor of the thermostable aldo-keto reductase Tm1743 from Thermotoga maritima. Febs Lett., 594, 2020
|
|
6YMV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ymv by Molmil](/molmil-images/mine/6ymv) | |
8GZJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8gzj by Molmil](/molmil-images/mine/8gzj) | |
8GZL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8gzl by Molmil](/molmil-images/mine/8gzl) | |
8GZM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8gzm by Molmil](/molmil-images/mine/8gzm) | |
8GZK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8gzk by Molmil](/molmil-images/mine/8gzk) | |
6YMW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ymw by Molmil](/molmil-images/mine/6ymw) | |
7XGO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7xgo by Molmil](/molmil-images/mine/7xgo) | Human renin in complex with compound2 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin, UNKNOWN LIGAND | Authors: | Kashima, A. | Deposit date: | 2022-04-05 | Release date: | 2022-08-31 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery of Novel 2-Carbamoyl Morpholine Derivatives as Highly Potent and Orally Active Direct Renin Inhibitors. Acs Med.Chem.Lett., 13, 2022
|
|
7XGK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7xgk by Molmil](/molmil-images/mine/7xgk) | Human renin in complex with compound1 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin, UNKNOWN LIGAND | Authors: | Kashima, A. | Deposit date: | 2022-04-05 | Release date: | 2022-08-31 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery of Novel 2-Carbamoyl Morpholine Derivatives as Highly Potent and Orally Active Direct Renin Inhibitors. Acs Med.Chem.Lett., 13, 2022
|
|
5AA2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5aa2 by Molmil](/molmil-images/mine/5aa2) | Crystal structure of MltF from Pseudomonas aeruginosa in complex with NAM-pentapeptide. | Descriptor: | CHLORIDE ION, MEMBRANE-BOUND LYTIC MUREIN TRANSGLYCOSYLASE F, N-ACETYLGLUCOSAMINE-1,6-ANHYDRO-N-ACETYLMURAMIC ACID L-ALA-D-GLU-M-DAP-D-ALA-D-ALA | Authors: | Dominguez-Gil, T, Acebron, I, Hermoso, J.A. | Deposit date: | 2015-07-23 | Release date: | 2016-10-12 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Activation by Allostery in Cell-Wall Remodeling by a Modular Membrane-Bound Lytic Transglycosylase from Pseudomonas aeruginosa. Structure, 24, 2016
|
|
5AA1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5aa1 by Molmil](/molmil-images/mine/5aa1) | Crystal structure of MltF from Pseudomonas aeruginosa in complex with NAG-anhNAM-pentapeptide | Descriptor: | CHLORIDE ION, MEMBRANE-BOUND LYTIC MUREIN TRANSGLYCOSYLASE F, N-ACETYLGLUCOSAMINE-1,6-ANHYDRO-N-ACETYLMURAMIC ACID L-ALA-D-GLU-M-DAP-D-ALA-D-ALA | Authors: | Dominguez-Gil, T, Acebron, I, Hermoso, J.A. | Deposit date: | 2015-07-23 | Release date: | 2016-10-12 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.89 Å) | Cite: | Activation by Allostery in Cell-Wall Remodeling by a Modular Membrane-Bound Lytic Transglycosylase from Pseudomonas aeruginosa. Structure, 24, 2016
|
|
4K91
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4k91 by Molmil](/molmil-images/mine/4k91) | Crystal structure of Penicillin-Binding Protein 5 (PBP5) from Pseudomonas aeruginosa in apo state | Descriptor: | D-ala-D-ala-carboxypeptidase, SUCCINIC ACID | Authors: | Smith, J, Toth, M, Vakulenko, S, Mobashery, S, Chen, Y. | Deposit date: | 2013-04-19 | Release date: | 2013-09-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Structural analysis of the role of Pseudomonas aeruginosa penicillin-binding protein 5 in beta-lactam resistance. Antimicrob.Agents Chemother., 57, 2013
|
|
8VXE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8vxe by Molmil](/molmil-images/mine/8vxe) | Structure of p38 alpha (Mitogen-activated protein kinase 14) complexed with inhibitor 6 | Descriptor: | (4M)-4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine, Mitogen-activated protein kinase 14 | Authors: | Blaesse, M, Steinbacher, S, Shaffer, P.L, Sharma, S, Thompson, A.A. | Deposit date: | 2024-02-04 | Release date: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structure-Based Optimization of Selective and Brain Penetrant CK1 delta Inhibitors for the Treatment of Circadian Disruptions. Acs Med.Chem.Lett., 15, 2024
|
|
8VXD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8vxd by Molmil](/molmil-images/mine/8vxd) | |
8VXF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8vxf by Molmil](/molmil-images/mine/8vxf) | Structure of Casein kinase I isoform delta (CK1d) complexed with inhibitor 15 | Descriptor: | (2P,3P,8S)-2-(5-fluoropyridin-2-yl)-6,6-dimethyl-3-(1H-pyrazolo[3,4-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine, Casein kinase I isoform delta | Authors: | Thompson, A.A, Milligan, C.M, Sharma, S. | Deposit date: | 2024-02-04 | Release date: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Structure-Based Optimization of Selective and Brain Penetrant CK1 delta Inhibitors for the Treatment of Circadian Disruptions. Acs Med.Chem.Lett., 15, 2024
|
|
8FUI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8fui by Molmil](/molmil-images/mine/8fui) | HIV-1 wild type protease with GRL-02519A, with N-(2,5-dimethylphenyl)-4-(pyridin-3-yl)pyrimidin-2-amine as P2-P3 group | Descriptor: | ACETATE ION, CHLORIDE ION, FORMIC ACID, ... | Authors: | Wang, Y.-F, Wong-Sam, A.E, Ghosh, A.K, Weber, I.T. | Deposit date: | 2023-01-17 | Release date: | 2023-05-24 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Exploration of imatinib and nilotinib-derived templates as the P2-Ligand for HIV-1 protease inhibitors: Design, synthesis, protein X-ray structural studies, and biological evaluation. Eur.J.Med.Chem., 255, 2023
|
|
8FUJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8fuj by Molmil](/molmil-images/mine/8fuj) | HIV-1 wild type protease with GRL-03419A, with N-(2,5-dimethylphenyl)-4-(pyridin-3-yl)pyrimidin-2-amine as P2-P3 group and 3,5-difluorophenylmethyl as the P1 group | Descriptor: | CHLORIDE ION, FORMIC ACID, GLYCEROL, ... | Authors: | Wang, Y.-F, Agniswamy, J, Ghosh, A.K, Weber, I.T. | Deposit date: | 2023-01-17 | Release date: | 2023-05-24 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.12 Å) | Cite: | Exploration of imatinib and nilotinib-derived templates as the P2-Ligand for HIV-1 protease inhibitors: Design, synthesis, protein X-ray structural studies, and biological evaluation. Eur.J.Med.Chem., 255, 2023
|
|
7TAI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7tai by Molmil](/molmil-images/mine/7tai) | Structure of STEAP2 in complex with ligands | Descriptor: | 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine, CHOLESTEROL, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Wang, L, Chen, K.H, Zhou, M. | Deposit date: | 2021-12-20 | Release date: | 2023-01-25 | Last modified: | 2024-02-07 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Mechanism of stepwise electron transfer in six-transmembrane epithelial antigen of the prostate (STEAP) 1 and 2. Elife, 12, 2023
|
|