8CNE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8cne by Molmil](/molmil-images/mine/8cne) | |
8CN2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8cn2 by Molmil](/molmil-images/mine/8cn2) | Pa.FabF-C164Q in complex with N-isobutyl-1H-pyrazole-3-carboxamide | Descriptor: | 3-oxoacyl-[acyl-carrier-protein] synthase 2, DIMETHYL SULFOXIDE, ~{N}-(2-methylpropyl)-1~{H}-pyrazole-3-carboxamide | Authors: | Georgiou, C, Brenk, R. | Deposit date: | 2023-02-21 | Release date: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | New starting points for antibiotics targeting P. aeruginosa FabF discovered by crystallographic fragment screening followed by hit expansion Chemrxiv, 2023
|
|
8CN7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8cn7 by Molmil](/molmil-images/mine/8cn7) | Pa.FabF-C164Q in complex with platencin | Descriptor: | 2,4-dihydroxy-3-({3-[(2S,4aS,8S,8aR)-8-methyl-3-methylidene-7-oxo-1,3,4,7,8,8a-hexahydro-2H-2,4a-ethanonaphthalen-8-yl]propanoyl}amino)benzoic acid, 3-oxoacyl-[acyl-carrier-protein] synthase 2, DIMETHYL SULFOXIDE | Authors: | Georgiou, C, Brenk, R. | Deposit date: | 2023-02-22 | Release date: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | New starting points for antibiotics targeting P. aeruginosa FabF discovered by crystallographic fragment screening followed by hit expansion Chemrxiv, 2023
|
|
8COU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8cou by Molmil](/molmil-images/mine/8cou) | Pa.FabF-C164Q in complex with 3-acetamido-4-methoxybenzoic acid | Descriptor: | 3-acetamido-4-methoxy-benzoic acid, 3-oxoacyl-[acyl-carrier-protein] synthase 2, DIMETHYL SULFOXIDE, ... | Authors: | Georgiou, C, Brenk, R. | Deposit date: | 2023-02-28 | Release date: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | New starting points for antibiotics targeting P. aeruginosa FabF discovered by crystallographic fragment screening followed by hit expansion Chemrxiv, 2023
|
|
8RQF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8rqf by Molmil](/molmil-images/mine/8rqf) | Cryo-EM structure of human NTCP-Bulevirtide complex | Descriptor: | Fab-specific nanobody, Heavy chain of Fab3, Light chain of Fab3, ... | Authors: | Liu, H, Zakrzewicz, D, Nosol, K, Irobalieva, R.N, Mukherjee, S, Bang-Soerensen, R, Goldmann, N, Kunz, S, Rossi, L, Kossiakoff, A.A, Urban, S, Glebe, D, Geyer, J, Locher, K.P. | Deposit date: | 2024-01-18 | Release date: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (3.41 Å) | Cite: | Cryo-EM structure of human NTCP-Bulevirtide complex To Be Published
|
|
6FZ3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6fz3 by Molmil](/molmil-images/mine/6fz3) | Human N-myristoyltransferase (NMT1) with Myristoyl-CoA and inhibitor bound | Descriptor: | 2,6-bis(chloranyl)-4-[2-(4-methylpiperazin-1-yl)pyridin-4-yl]-~{N}-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide, GLYCEROL, Glycylpeptide N-tetradecanoyltransferase 1, ... | Authors: | Kersten, F.C, Brenk, R. | Deposit date: | 2018-03-13 | Release date: | 2019-03-27 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | How To Design Selective Ligands for Highly Conserved Binding Sites: A Case Study UsingN-Myristoyltransferases as a Model System. J.Med.Chem., 63, 2020
|
|
6FZ2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6fz2 by Molmil](/molmil-images/mine/6fz2) | Human N-myristoyltransferase (NMT1) with Myristoyl-CoA and inhibitor bound | Descriptor: | GLYCEROL, Glycylpeptide N-tetradecanoyltransferase 1, MAGNESIUM ION, ... | Authors: | Kersten, F.C, Brenk, R, Jaenicke, E. | Deposit date: | 2018-03-13 | Release date: | 2019-03-27 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | How To Design Selective Ligands for Highly Conserved Binding Sites: A Case Study UsingN-Myristoyltransferases as a Model System. J.Med.Chem., 63, 2020
|
|
6GNV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6gnv by Molmil](/molmil-images/mine/6gnv) | Crystal Structure of Leishmania major N-Myristoyltransferase (NMT) With Bound Myristoyl-CoA and a isopropyl methyl indole aryl sulphonamide ligand | Descriptor: | GLYCEROL, Glycylpeptide N-tetradecanoyltransferase, TETRADECANOYL-COA, ... | Authors: | Robinson, D.A, Harrison, J.R, Brand, S, Smith, V.C, Thompson, S, Smith, A, Davies, K, Mok, N.Y, Torrie, L.S, Collie, I, Hallyburton, I, Norval, S, Simeons, F.R.C, Stojanovski, L, Frearson, J.A, Brenk, R, Wyatt, P.G, Gilbert, I.H, Read, K.D. | Deposit date: | 2018-05-31 | Release date: | 2018-10-10 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | A Molecular Hybridization Approach for the Design of Potent, Highly Selective, and Brain-Penetrant N-Myristoyltransferase Inhibitors. J. Med. Chem., 61, 2018
|
|
6GNH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6gnh by Molmil](/molmil-images/mine/6gnh) | Crystal Structure of Leishmania major N-Myristoyltransferase (NMT) With Bound Myristoyl-CoA and an Azepanyl Phenyl Benzylsulphonamide Ligand | Descriptor: | Glycylpeptide N-tetradecanoyltransferase, TETRADECANOYL-COA, methyl 4-(azepan-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoate | Authors: | Robinson, D.A, Harrison, J.R, Brand, S, Smith, V.C, Thompson, S, Smith, A, Davies, K, Mok, N.Y, Torrie, L.S, Collie, I, Hallyburton, I, Norval, S, Simeons, F.R.C, Stojanovski, L, Frearson, J.A, Brenk, R, Wyatt, P.G, Gilbert, I.H, Read, K.D. | Deposit date: | 2018-05-30 | Release date: | 2018-09-26 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | A Molecular Hybridization Approach for the Design of Potent, Highly Selective, and Brain-Penetrant N-Myristoyltransferase Inhibitors. J. Med. Chem., 61, 2018
|
|
6GNS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6gns by Molmil](/molmil-images/mine/6gns) | Crystal Structure of Leishmania major N-Myristoyltransferase (NMT) With Bound Myristoyl-CoA and an Azepanyl Phenyl Benzylsulphonamide Ligand | Descriptor: | Glycylpeptide N-tetradecanoyltransferase, TETRADECANOYL-COA, methyl 4-(azepan-1-yl)-3-[[4-[4-(1-methylpiperidin-4-yl)butyl]phenyl]sulfonylamino]benzoate | Authors: | Robinson, D.A, Harrison, J.R, Brand, S, Smith, V.C, Thompson, S, Smith, A, Davies, K, Mok, N.Y, Torrie, L.S, Collie, I, Hallyburton, I, Norval, S, Simeons, F.R.C, Stojanovski, L, Frearson, J.A, Brenk, R, Wyatt, P.G, Gilbert, I.H, Read, K.D. | Deposit date: | 2018-05-31 | Release date: | 2018-09-26 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | A Molecular Hybridization Approach for the Design of Potent, Highly Selective, and Brain-Penetrant N-Myristoyltransferase Inhibitors. J. Med. Chem., 61, 2018
|
|
6GNU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6gnu by Molmil](/molmil-images/mine/6gnu) | Crystal Structure of Leishmania major N-Myristoyltransferase (NMT) With Bound Myristoyl-CoA and a Quionlinyl aryl sulphonamide ligand | Descriptor: | 4-[4-(1-methylpiperidin-4-yl)butyl]-~{N}-[6-(2-methylpropyl)quinolin-5-yl]benzenesulfonamide, Glycylpeptide N-tetradecanoyltransferase, TETRADECANOYL-COA | Authors: | Robinson, D.A, Harrison, J.R, Brand, S, Smith, V.C, Thompson, S, Smith, A, Davies, K, Mok, N.Y, Torrie, L.S, Collie, I, Hallyburton, I, Norval, S, Simeons, F.R.C, Stojanovski, L, Frearson, J.A, Brenk, R, Wyatt, P.G, Gilbert, I.H, Read, K.D. | Deposit date: | 2018-05-31 | Release date: | 2018-09-26 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | A Molecular Hybridization Approach for the Design of Potent, Highly Selective, and Brain-Penetrant N-Myristoyltransferase Inhibitors. J. Med. Chem., 61, 2018
|
|
8R0I
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8r0i by Molmil](/molmil-images/mine/8r0i) | Pseudomonas aeruginosa FabF C164A in complex with 3-amino-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)benzamide | Descriptor: | 1,2-ETHANEDIOL, 3-azanyl-N-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)benzamide, 3-oxoacyl-[acyl-carrier-protein] synthase 2, ... | Authors: | Yadrykhinsky, V, Brenk, R. | Deposit date: | 2023-10-31 | Release date: | 2024-03-06 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Design, quality and validation of the EU-OPENSCREEN fragment library poised to a high-throughput screening collection. Rsc Med Chem, 15, 2024
|
|
8R1V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8r1v by Molmil](/molmil-images/mine/8r1v) | Pseudomonas aeruginosa FabF C164A in complex with N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-(4-methoxyphenoxy)acetamide | Descriptor: | 3-oxoacyl-[acyl-carrier-protein] synthase 2, DIMETHYL SULFOXIDE, FORMIC ACID, ... | Authors: | Yadrykhinsky, V, Brenk, R. | Deposit date: | 2023-11-02 | Release date: | 2024-03-06 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.087 Å) | Cite: | Design, quality and validation of the EU-OPENSCREEN fragment library poised to a high-throughput screening collection. Rsc Med Chem, 15, 2024
|
|
6GNT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6gnt by Molmil](/molmil-images/mine/6gnt) | Crystal Structure of Leishmania major N-Myristoyltransferase (NMT) With Bound Myristoyl-CoA and a Quionlinyl aryl sulphonamide ligand | Descriptor: | 4-[4-(1-methylpiperidin-4-yl)butyl]-~{N}-(6-pyrrolidin-1-ylquinolin-5-yl)benzenesulfonamide, GLYCEROL, Glycylpeptide N-tetradecanoyltransferase, ... | Authors: | Robinson, D.A, Harrison, J.R, Brand, S, Smith, V.C, Thompson, S, Smith, A, Davies, K, Mok, N.Y, Torrie, L.S, Collie, I, Hallyburton, I, Norval, S, Simeons, F.R.C, Stojanovski, L, Frearson, J.A, Brenk, R, Wyatt, P.G, Gilbert, I.H, Read, K.D. | Deposit date: | 2018-05-31 | Release date: | 2018-09-26 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | A Molecular Hybridization Approach for the Design of Potent, Highly Selective, and Brain-Penetrant N-Myristoyltransferase Inhibitors. J. Med. Chem., 61, 2018
|
|
6FZ5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6fz5 by Molmil](/molmil-images/mine/6fz5) | Human N-myristoyltransferase (NMT1) with Myristoyl-CoA and inhibitor bound | Descriptor: | 4-[3-[(8~{a}~{R})-3,4,6,7,8,8~{a}-hexahydro-1~{H}-pyrrolo[1,2-a]pyrazin-2-yl]propyl]-2,6-bis(chloranyl)-~{N}-methyl-~{N}-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide, GLYCEROL, Glycylpeptide N-tetradecanoyltransferase 1, ... | Authors: | Kersten, F.C, Brenk, R. | Deposit date: | 2018-03-14 | Release date: | 2019-03-27 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | How To Design Selective Ligands for Highly Conserved Binding Sites: A Case Study UsingN-Myristoyltransferases as a Model System. J.Med.Chem., 63, 2020
|
|
5UBL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ubl by Molmil](/molmil-images/mine/5ubl) | A circularly permuted version of PvdQ (cpPvdQ) | Descriptor: | Acyl-homoserine lactone acylase PvdQ | Authors: | Wu, R, Mascarenhas, R, Catlin, D, Clevenger, K, Fast, W, Liu, D. | Deposit date: | 2016-12-20 | Release date: | 2017-03-01 | Last modified: | 2019-11-27 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Circular Permutation Reveals a Chromophore Precursor Binding Pocket of the Siderophore Tailoring Enzyme PvdQ To Be Published
|
|
8QM1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8qm1 by Molmil](/molmil-images/mine/8qm1) | wild type Pa.FabF in complex cerulenin | Descriptor: | (2S, 3R)-3-HYDROXY-4-OXO-7,10-TRANS,TRANS-DODECADIENAMIDE, 3-oxoacyl-[acyl-carrier-protein] synthase 2, ... | Authors: | Georgiou, C, Brenk, R, Espeland, L.O. | Deposit date: | 2023-09-21 | Release date: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | New starting points for antibiotics targeting P. aeruginosa FabF discovered by crystallographic fragment screening followed by hit expansion Chemrxiv, 2023
|
|
8QER
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8qer by Molmil](/molmil-images/mine/8qer) | Pseudomonas aeruginosa FabF C164A in complex with 4-(1H-pyrazole-3-carbonylamino)pentanoic acid | Descriptor: | (4~{R})-4-(1~{H}-pyrazol-3-ylcarbonylamino)pentanoic acid, 1,2-ETHANEDIOL, 3-oxoacyl-[acyl-carrier-protein] synthase 2, ... | Authors: | Yadrykhins'ky, V, Brenk, R, Georgiou, C. | Deposit date: | 2023-09-01 | Release date: | 2024-01-10 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | New starting points for antibiotics targeting P. aeruginosa FabF discovered by crystallographic fragment screening followed by hit expansion Chemrxiv, 2023
|
|
8QAA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8qaa by Molmil](/molmil-images/mine/8qaa) | |
8QAB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8qab by Molmil](/molmil-images/mine/8qab) | X-ray crystal structure of a de novo designed antiparallel coiled-coil hexameric alpha-helical barrel with 4 heptad repeats, apCCHex | Descriptor: | 1-methoxy-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethane, apCCHex | Authors: | Naudin, E.N, Albanese, K.I, Petrenas, R, Woolfson, D.N. | Deposit date: | 2023-08-22 | Release date: | 2024-07-03 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Rationally seeded computational protein design of ɑ-helical barrels. Nat.Chem.Biol., 20, 2024
|
|
8QAD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8qad by Molmil](/molmil-images/mine/8qad) | |
8QAC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8qac by Molmil](/molmil-images/mine/8qac) | X-ray crystal structure of a de novo designed antiparallel coiled-coil 8-helix bundle with 4 heptad repeats, antiparallel 8-helix bundle-GLIA | Descriptor: | antiparallel 8-helix bundle-GLIA | Authors: | Albanese, K.I, Dawson, W.M, Petrenas, R, Woolfson, D.N. | Deposit date: | 2023-08-22 | Release date: | 2024-07-03 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Rationally seeded computational protein design of ɑ-helical barrels. Nat.Chem.Biol., 20, 2024
|
|
8QAF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8qaf by Molmil](/molmil-images/mine/8qaf) | |
8QAE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8qae by Molmil](/molmil-images/mine/8qae) | X-ray crystal structure of a de novo designed single-chain antiparallel 6-helix alpha-helical barrel, sc-apCC-6-SLLA | Descriptor: | 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol, PENTAETHYLENE GLYCOL, sc-apCC-6-SLLA | Authors: | Albanese, K.I, Petrenas, R, Woolfson, D.N. | Deposit date: | 2023-08-22 | Release date: | 2024-07-03 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Rationally seeded computational protein design of ɑ-helical barrels. Nat.Chem.Biol., 20, 2024
|
|
1AVH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1avh by Molmil](/molmil-images/mine/1avh) | CRYSTAL AND MOLECULAR STRUCTURE OF HUMAN ANNEXIN V AFTER REFINEMENT. IMPLICATIONS FOR STRUCTURE, MEMBRANE BINDING AND ION CHANNEL FORMATION OF THE ANNEXIN FAMILY OF PROTEINS | Descriptor: | ANNEXIN V, CALCIUM ION, SULFATE ION | Authors: | Huber, R, Berendes, R, Burger, A, Schneider, M, Karshikov, A, Luecke, H, Roemisch, J, Paques, E. | Deposit date: | 1991-10-17 | Release date: | 1994-01-31 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal and molecular structure of human annexin V after refinement. Implications for structure, membrane binding and ion channel formation of the annexin family of proteins. J.Mol.Biol., 223, 1992
|
|