7AR0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ar0 by Molmil](/molmil-images/mine/7ar0) | |
7AQZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7aqz by Molmil](/molmil-images/mine/7aqz) | Co-Crystal Structure of Variant Surface Glycoprotein VSG2 in complex with Nanobody VSG2(NB14) | Descriptor: | CITRIC ACID, Nanobody VSG2(NB14), SODIUM ION, ... | Authors: | Stebbins, C.E, Hempelmann, A, VanStraaten, M. | Deposit date: | 2020-10-23 | Release date: | 2021-11-03 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Nanobody-mediated macromolecular crowding induces membrane fission and remodeling in the African trypanosome. Cell Rep, 37, 2021
|
|
7APS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7aps by Molmil](/molmil-images/mine/7aps) | The Fk1 domain of FKBP51 in complex with (2S)-2-((1S,5R,6R)-10-((3,5-dichlorophenyl)sulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)propanoic acid | Descriptor: | (2~{S})-2-[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-ethyl-2-oxidanylidene-3,10-diazabicyclo[4.3.1]decan-3-yl]propanoic acid, Peptidyl-prolyl cis-trans isomerase FKBP5 | Authors: | Kolos, M.J, Pomplun, S, Riess, B, Purder, P, Voll, M.A, Merz, S, Bracher, A, Meyners, C, Krewald, V, Hausch, F. | Deposit date: | 2020-10-19 | Release date: | 2021-11-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (0.94 Å) | Cite: | Picomolar FKBP inhibitors enabled by a single water-displacing methyl group in bicyclic [4.3.1] aza-amides. Chem Sci, 12, 2021
|
|
7APT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7apt by Molmil](/molmil-images/mine/7apt) | The Fk1 domain of FKBP51 in complex with ((1S,5S,6R)-10-((3,5-dichlorophenyl)sulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)acetic acid | Descriptor: | 2-[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-ethenyl-2-oxidanylidene-3,10-diazabicyclo[4.3.1]decan-3-yl]ethanoic acid, Peptidyl-prolyl cis-trans isomerase FKBP5 | Authors: | Kolos, M.J, Pomplun, S, Riess, B, Purder, P, Voll, M.A, Merz, S, Bracher, A, Meyners, C, Krewald, V, Hausch, F. | Deposit date: | 2020-10-19 | Release date: | 2021-11-10 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.131 Å) | Cite: | Picomolar FKBP inhibitors enabled by a single water-displacing methyl group in bicyclic [4.3.1] aza-amides. Chem Sci, 12, 2021
|
|
7APQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7apq by Molmil](/molmil-images/mine/7apq) | The Fk1 domain of FKBP51 in complex with (1S,5S,6R)-10-(benzo[d]thiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one | Descriptor: | (1~{S},5~{S},6~{R})-10-(1,3-benzothiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one, Peptidyl-prolyl cis-trans isomerase FKBP5 | Authors: | Kolos, M.J, Pomplun, S, Riess, B, Purder, P, Voll, M.A, Merz, S, Bracher, A, Meyners, C, Krewald, V, Hausch, F. | Deposit date: | 2020-10-19 | Release date: | 2021-11-10 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.09 Å) | Cite: | Picomolar FKBP inhibitors enabled by a single water-displacing methyl group in bicyclic [4.3.1] aza-amides. Chem Sci, 12, 2021
|
|
7B3A
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7b3a by Molmil](/molmil-images/mine/7b3a) | Crystal structure of PamZ | Descriptor: | ACETATE ION, ACETYL COENZYME *A, CHLORIDE ION, ... | Authors: | Loll, B, Dang, T, Mainz, A, Suessmuth, R, Wahl, M.C. | Deposit date: | 2020-11-30 | Release date: | 2021-11-10 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Molecular basis of antibiotic self-resistance in a bee larvae pathogen. Nat Commun, 13, 2022
|
|
7APD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7apd by Molmil](/molmil-images/mine/7apd) | Bovine Papillomavirus E1 DNA helicase-replication fork complex | Descriptor: | DNA (36-MER), DNA (40-MER), Replication protein E1 | Authors: | Javed, A, Major, B, Stead, J, Sanders, C.M, Orlova, E.V. | Deposit date: | 2020-10-16 | Release date: | 2021-11-17 | Last modified: | 2024-07-10 | Method: | ELECTRON MICROSCOPY (3.9 Å) | Cite: | Unwinding of a DNA replication fork by a hexameric viral helicase. Nat Commun, 12, 2021
|
|
7CI4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ci4 by Molmil](/molmil-images/mine/7ci4) | Crystal structure of P.aeruginosa LpxC in complex with inhibitor | Descriptor: | (2R)-2-azanyl-4-methylsulfonyl-N-[3-(trifluoromethyloxy)phenyl]butanamide, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Mima, M, Baker, L.M, Surgenor, A, Robertson, A. | Deposit date: | 2020-07-07 | Release date: | 2020-12-02 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity. J.Med.Chem., 63, 2020
|
|
7CIC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7cic by Molmil](/molmil-images/mine/7cic) | Crystal structure of P.aeruginosa LpxC in complex with inhibitor | Descriptor: | 2-azanyl-N-[3-(trifluoromethyloxy)phenyl]ethanamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION | Authors: | Baker, L.M, Mima, M, Surgenor, A, Robertson, A. | Deposit date: | 2020-07-07 | Release date: | 2020-12-02 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity. J.Med.Chem., 63, 2020
|
|
7CI9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ci9 by Molmil](/molmil-images/mine/7ci9) | Crystal structure of P.aeruginosa LpxC in complex with inhibitor | Descriptor: | 1,2-ETHANEDIOL, 2-azanyl-2-[[4-[2-[3-[[2-[(1S)-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]propane-1,3-diol, PHOSPHATE ION, ... | Authors: | Mima, M, Baker, L.M, Surgenor, A, Robertson, A. | Deposit date: | 2020-07-07 | Release date: | 2020-12-02 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity. J.Med.Chem., 63, 2020
|
|
1AHV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1ahv by Molmil](/molmil-images/mine/1ahv) | |
7CI5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ci5 by Molmil](/molmil-images/mine/7ci5) | Crystal structure of P.aeruginosa LpxC in complex with inhibitor | Descriptor: | (3R)-3-azanyl-4-oxidanylidene-4-[[3-(trifluoromethyloxy)phenyl]amino]butanoic acid, 3[N-MORPHOLINO]PROPANE SULFONIC ACID, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ... | Authors: | Mima, M, Baker, L.M, Surgenor, A, Robertson, A. | Deposit date: | 2020-07-07 | Release date: | 2020-12-02 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity. J.Med.Chem., 63, 2020
|
|
4WZ2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4wz2 by Molmil](/molmil-images/mine/4wz2) | Crystal structure of U-box 2 of LubX / LegU2 / Lpp2887 from Legionella pneumophila str. Paris, Ile175Met mutant | Descriptor: | CHLORIDE ION, E3 ubiquitin-protein ligase LubX, HEXANE-1,6-DIOL | Authors: | Stogios, P.J, Qualie, A.T, Skarina, T, Nocek, B, Di Leo, R, Yim, V, Savchenko, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2014-11-18 | Release date: | 2015-01-28 | Last modified: | 2019-12-04 | Method: | X-RAY DIFFRACTION (3.408 Å) | Cite: | Molecular Characterization of LubX: Functional Divergence of the U-Box Fold by Legionella pneumophila. Structure, 23, 2015
|
|
7CIB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7cib by Molmil](/molmil-images/mine/7cib) | Crystal structure of P.aeruginosa LpxC in complex with inhibitor | Descriptor: | 2-oxidanyl-4-phenyl-benzoic acid, DIMETHYL SULFOXIDE, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ... | Authors: | Baker, L.M, Mima, M, Surgenor, A, Robertson, A. | Deposit date: | 2020-07-07 | Release date: | 2020-12-02 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity. J.Med.Chem., 63, 2020
|
|
7CI7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ci7 by Molmil](/molmil-images/mine/7ci7) | Crystal structure of P.aeruginosa LpxC in complex with inhibitor | Descriptor: | (2R,3R)-2-azanyl-1-[4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methyl]piperidin-1-yl]-4-methylsulfonyl-3-oxidanyl-butan-1-one, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION | Authors: | Mima, M, Baker, L.M, Surgenor, A, Robertson, A. | Deposit date: | 2020-07-07 | Release date: | 2020-12-02 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity. J.Med.Chem., 63, 2020
|
|
7ONS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ons by Molmil](/molmil-images/mine/7ons) | PARP1 catalytic domain in complex with isoquinolone-based inhibitor (compound 16) | Descriptor: | 7-[[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]methyl]-3-ethyl-1~{H}-quinolin-2-one, Poly [ADP-ribose] polymerase 1, SULFATE ION | Authors: | Schimpl, M, Balazs, A, Barratt, D, Bista, M, Chuba, M, Degorce, S.L, Di Fruscia, P, Embrey, K, Ghosh, A, Gill, S, Gunnarsson, A, Hande, S, Hemsley, P, Heightman, T.D, Illuzzi, G, Lane, J, Larner, C, Leo, E, Madin, A, Martin, S, McWilliams, L, Orme, J, Pachl, F, Packer, M, Pike, A, Staniszewska, A.D, Talbot, V, Underwood, E, Varnes, G.J, Zhang, A, Zheng, X, Johannes, J.W. | Deposit date: | 2021-05-25 | Release date: | 2021-09-15 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Discovery of 5-{4-[(7-Ethyl-6-oxo-5,6-dihydro-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl}- N -methylpyridine-2-carboxamide (AZD5305): A PARP1-DNA Trapper with High Selectivity for PARP1 over PARP2 and Other PARPs. J.Med.Chem., 64, 2021
|
|
7CI8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ci8 by Molmil](/molmil-images/mine/7ci8) | Crystal structure of P.aeruginosa LpxC in complex with inhibitor | Descriptor: | (1S)-1-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]imidazol-2-yl]ethanol, MAGNESIUM ION, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ... | Authors: | Mima, M, Baker, L.M, Surgenor, A, Robertson, A. | Deposit date: | 2020-07-07 | Release date: | 2020-12-02 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity. J.Med.Chem., 63, 2020
|
|
7ONT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ont by Molmil](/molmil-images/mine/7ont) | PARP1 catalytic domain in complex with a selective pyridine carboxamide-based inhibitor (compound 22) | Descriptor: | 5-[4-[(3-ethyl-2-oxidanylidene-1~{H}-quinolin-7-yl)methyl]piperazin-1-yl]-~{N}-methyl-pyridine-2-carboxamide, Poly [ADP-ribose] polymerase 1, SULFATE ION | Authors: | Schimpl, M, Balazs, A, Barratt, D, Bista, M, Chuba, M, Degorce, S.L, Di Fruscia, P, Embrey, K, Ghosh, A, Gill, S, Gunnarsson, A, Hande, S, Hemsley, P, Heightman, T.D, Illuzzi, G, Lane, J, Larner, C, Leo, E, Madin, A, Martin, S, McWilliams, L, Orme, J, Pachl, F, Packer, M.J, Pike, A, Staniszewska, A.D, Talbot, V, Underwood, E, Varnes, G.J, Zhang, A, Zheng, X, Johannes, J.W. | Deposit date: | 2021-05-25 | Release date: | 2021-09-15 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.853 Å) | Cite: | Discovery of 5-{4-[(7-Ethyl-6-oxo-5,6-dihydro-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl}- N -methylpyridine-2-carboxamide (AZD5305): A PARP1-DNA Trapper with High Selectivity for PARP1 over PARP2 and Other PARPs. J.Med.Chem., 64, 2021
|
|
7CIE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7cie by Molmil](/molmil-images/mine/7cie) | Crystal structure of P.aeruginosa LpxC in complex with inhibitor | Descriptor: | (2R)-2-azanyl-3-oxidanyl-N-[3-(trifluoromethyloxy)phenyl]propanamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION | Authors: | Baker, L.M, Mima, M, Surgenor, A, Robertson, A. | Deposit date: | 2020-07-07 | Release date: | 2020-12-02 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity. J.Med.Chem., 63, 2020
|
|
7CI6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ci6 by Molmil](/molmil-images/mine/7ci6) | Crystal structure of P.aeruginosa LpxC in complex with inhibitor | Descriptor: | (1S)-1-[1-[3-(4-chlorophenyl)propyl]imidazol-2-yl]ethanol, CHLORIDE ION, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ... | Authors: | Mima, M, Baker, L.M, Surgenor, A, Robertson, A. | Deposit date: | 2020-07-07 | Release date: | 2020-12-02 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity. J.Med.Chem., 63, 2020
|
|
7ONR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7onr by Molmil](/molmil-images/mine/7onr) | PARP1 catalytic domain in complex with 8-chloroquinazolinone-based inhibitor (compound 9) | Descriptor: | 8-chloranyl-2-[3-[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]propyl]-3~{H}-quinazolin-4-one, Poly [ADP-ribose] polymerase 1, SULFATE ION | Authors: | Schimpl, M, Balazs, A, Barratt, D, Bista, M, Chuba, M, Degorce, S.L, Di Fruscia, P, Embrey, K, Ghosh, A, Gill, S, Gunnarsson, A, Hande, S, Hemsley, P, Illuzzi, G, Lane, J, Larner, C, Leo, E, Madin, A, Martin, S, McWilliams, L, Orme, J, Pachl, F, Packer, M, Pike, A, Staniszewska, A.D, Talbot, V, Underwood, E, Varnes, G.J, Zhang, A, Zheng, X, Johannes, J.W. | Deposit date: | 2021-05-25 | Release date: | 2021-09-15 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Discovery of 5-{4-[(7-Ethyl-6-oxo-5,6-dihydro-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl}- N -methylpyridine-2-carboxamide (AZD5305): A PARP1-DNA Trapper with High Selectivity for PARP1 over PARP2 and Other PARPs. J.Med.Chem., 64, 2021
|
|
7CIA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7cia by Molmil](/molmil-images/mine/7cia) | Crystal structure of P.aeruginosa LpxC in complex with inhibitor | Descriptor: | 4-HYDROXY-BENZOIC ACID METHYL ESTER, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION | Authors: | Baker, L.M, Mima, M, Surgenor, A, Robertson, A. | Deposit date: | 2020-07-07 | Release date: | 2020-12-02 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity. J.Med.Chem., 63, 2020
|
|
6NQY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6nqy by Molmil](/molmil-images/mine/6nqy) | Flagellar protein FcpA from Leptospira biflexa / ab-centered monoclinic form | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DI(HYDROXYETHYL)ETHER, Flagellar coiling protein A, ... | Authors: | Mechaly, A, Larrieux, N, Trajtenberg, F, Buschiazzo, A. | Deposit date: | 2019-01-22 | Release date: | 2020-01-29 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | An asymmetric sheath controls flagellar supercoiling and motility in the Leptospira spirochete. Elife, 9, 2020
|
|
4WZ3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4wz3 by Molmil](/molmil-images/mine/4wz3) | Crystal structure of the complex between LubX/LegU2/Lpp2887 U-box 1 and Homo sapiens UBE2D2 | Descriptor: | E3 ubiquitin-protein ligase LubX, Ubiquitin-conjugating enzyme E2 D2 | Authors: | Stogios, P.J, Quaile, A.T, Skarina, T, Nocek, B, Di Leo, R, Yim, V, Savchenko, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2014-11-18 | Release date: | 2015-01-07 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Molecular Characterization of LubX: Functional Divergence of the U-Box Fold by Legionella pneumophila. Structure, 23, 2015
|
|
4V5K
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4v5k by Molmil](/molmil-images/mine/4v5k) | Structure of cytotoxic domain of colicin E3 bound to the 70S ribosome | Descriptor: | 16S ribosomal RNA, 23S ribosomal RNA, 30S RIBOSOMAL PROTEIN S10, ... | Authors: | Ng, C.L, Lang, K, Meenan, N.A.G, Sharma, A, Kelley, A.C, Kleanthous, C, Ramakrishnan, V. | Deposit date: | 2010-05-29 | Release date: | 2014-07-09 | Last modified: | 2019-07-31 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structural Basis for 16S Ribosomal RNA Cleavage by the Cytotoxic Domain of Colicin E3. Nat.Struct.Mol.Biol., 17, 2010
|
|