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
|
|
1B75
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1b75 by Molmil](/molmil-images/mine/1b75) | |
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
|
|
6NQ1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6nq1 by Molmil](/molmil-images/mine/6nq1) | Cryo-EM structure of human TPC2 channel in the apo state | Descriptor: | Two pore calcium channel protein 2 | Authors: | She, J, Zeng, W, Guo, J, Chen, Q, Bai, X, Jiang, Y. | Deposit date: | 2019-01-18 | Release date: | 2019-03-27 | Last modified: | 2019-11-20 | Method: | ELECTRON MICROSCOPY (3.5 Å) | Cite: | Structural mechanisms of phospholipid activation of the human TPC2 channel. Elife, 8, 2019
|
|
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
|
|
2BXV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2bxv by Molmil](/molmil-images/mine/2bxv) | Dual binding mode of a novel series of DHODH inhibitors | Descriptor: | 2-({[3-FLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)CYCLOPENT-1-ENE-1-CARBOXYLIC ACID, ACETATE ION, DIHYDROOROTATE DEHYDROGENASE, ... | Authors: | Baumgartner, R, Walloschek, M, Karlik, M, Gotschlich, A, Tasler, S, Mies, J, Leban, J. | Deposit date: | 2005-07-27 | Release date: | 2006-08-16 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Dual binding mode of a novel series of DHODH inhibitors. J. Med. Chem., 49, 2006
|
|
1AYE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1aye by Molmil](/molmil-images/mine/1aye) | HUMAN PROCARBOXYPEPTIDASE A2 | Descriptor: | PROCARBOXYPEPTIDASE A2, ZINC ION | Authors: | Garcia-Saez, I, Reverte, D, Vendrell, J, Aviles, F.X, Coll, M. | Deposit date: | 1997-11-03 | Release date: | 1999-01-13 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | The three-dimensional structure of human procarboxypeptidase A2. Deciphering the basis of the inhibition, activation and intrinsic activity of the zymogen. EMBO J., 16, 1997
|
|
6GW9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6gw9 by Molmil](/molmil-images/mine/6gw9) | Concanavalin A structure determined with data from the EuXFEL, the first MHz free electron laser | Descriptor: | CALCIUM ION, Concanavalin V, MAGNESIUM ION | Authors: | Gruenbein, M.L, Gorel, A, Stricker, M, Bean, R, Bielecki, J, Doerner, K, Hartmann, E, Hilpert, M, Kloos, M, Letrun, R, Sztuk-Dambietz, J, Mancuso, A, Meserschmidt, M, Nass-Kovacs, G, Ramilli, M, Roome, C.M, Sato, T, Doak, R.B, Shoeman, R.L, Foucar, L, Colletier, J.P, Barends, T.R.M, Stan, C, Schlichting, I. | Deposit date: | 2018-06-22 | Release date: | 2018-09-05 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Megahertz data collection from protein microcrystals at an X-ray free-electron laser. Nat Commun, 9, 2018
|
|
1AZW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1azw by Molmil](/molmil-images/mine/1azw) | PROLINE IMINOPEPTIDASE FROM XANTHOMONAS CAMPESTRIS PV. CITRI | Descriptor: | PROLINE IMINOPEPTIDASE | Authors: | Medrano, F.J, Alonso, J, Garcia, J.L, Romero, A, Bode, W, Gomis-Ruth, F.X. | Deposit date: | 1997-11-22 | Release date: | 1999-01-13 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structure of proline iminopeptidase from Xanthomonas campestris pv. citri: a prototype for the prolyl oligopeptidase family. EMBO J., 17, 1998
|
|
8QNN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8qnn by Molmil](/molmil-images/mine/8qnn) | Crystal structure of a Class A beta-lactamase from Nocardia cyriacigeorgica | Descriptor: | Beta-lactamase, CITRATE ANION | Authors: | Feuillard, J, Couston, J, Benito, Y, Hodille, E, Dumitrescu, O, Blaise, M. | Deposit date: | 2023-09-27 | Release date: | 2024-01-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Biochemical and structural characterization of a class A beta-lactamase from Nocardia cyriacigeorgica. Acta Crystallogr.,Sect.F, 80, 2024
|
|
6WZY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6wzy by Molmil](/molmil-images/mine/6wzy) | Structure of DbNA(10) peptides bound to H-2Db MHC-I | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, DI(HYDROXYETHYL)ETHER, ... | Authors: | Farenc, C, Rossjohn, J. | Deposit date: | 2020-05-14 | Release date: | 2020-09-16 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Overlapping Peptides Elicit Distinct CD8 + T Cell Responses following Influenza A Virus Infection. J Immunol., 205, 2020
|
|
8FDB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8fdb by Molmil](/molmil-images/mine/8fdb) | CRYSTAL STRUCTURE OF NAGB-II PHOSPHOSUGAR ISOMERASE FROM Shewanella denitrificans OS217 IN COMPLEX WITH GLUCITOLAMINE-6-PHOSPHATE AT 3.06 A RESOLUTION. | Descriptor: | 2-DEOXY-2-AMINO GLUCITOL-6-PHOSPHATE, GLYCEROL, Glutamine-fructose-6-phosphate transaminase (Isomerizing), ... | Authors: | Rodriguez-Romero, A, Rodriguez-Hernandez, A, Marcos-Viquez, J, Bustos-Jaimes, I. | Deposit date: | 2022-12-02 | Release date: | 2023-05-17 | Last modified: | 2023-06-07 | Method: | X-RAY DIFFRACTION (3.06 Å) | Cite: | Substrate binding in the allosteric site mimics homotropic cooperativity in the SIS-fold glucosamine-6-phosphate deaminases. Protein Sci., 32, 2023
|
|
1BFR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1bfr by Molmil](/molmil-images/mine/1bfr) | IRON STORAGE AND ELECTRON TRANSPORT | Descriptor: | BACTERIOFERRITIN, MANGANESE (II) ION, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Dautant, A, Yariv, J, Meyer, J.B, Precigoux, G, Sweet, R.M, Frolow, F, Kalb(Gilboa), A.J. | Deposit date: | 1994-12-16 | Release date: | 1996-06-20 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.94 Å) | Cite: | Structure of a monoclinic crystal from of cyctochrome b1 (Bacterioferritin) from E. coli. Acta Crystallogr.,Sect.D, 54, 1998
|
|
1AXA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1axa by Molmil](/molmil-images/mine/1axa) | ACTIVE-SITE MOBILITY IN HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 PROTEASE AS DEMONSTRATED BY CRYSTAL STRUCTURE OF A28S MUTANT | Descriptor: | HIV-1 PROTEASE, N-[[1-[N-ACETAMIDYL]-[1-CYCLOHEXYLMETHYL-2-HYDROXY-4-ISOPROPYL]-BUT-4-YL]-CARBONYL]-GLUTAMINYL-ARGINYL-AMIDE | Authors: | Hong, L, Hartsuck, J.A, Foundling, S, Ermolieff, J, Tang, J. | Deposit date: | 1997-10-13 | Release date: | 1998-04-15 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Active-site mobility in human immunodeficiency virus, type 1, protease as demonstrated by crystal structure of A28S mutant. Protein Sci., 7, 1998
|
|
1AYX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1ayx by Molmil](/molmil-images/mine/1ayx) | CRYSTAL STRUCTURE OF GLUCOAMYLASE FROM SACCHAROMYCOPSIS FIBULIGERA AT 1.7 ANGSTROMS | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLUCOAMYLASE | Authors: | Sevcik, J, Hostinova, E, Gasperik, J, Solovicova, A, Wilson, K.S, Dauter, Z. | Deposit date: | 1997-11-12 | Release date: | 1998-05-13 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure of glucoamylase from Saccharomycopsis fibuligera at 1.7 A resolution. Acta Crystallogr.,Sect.D, 54, 1998
|
|
8AFC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8afc by Molmil](/molmil-images/mine/8afc) | CRYSTAL STRUCTURE OF KRAS-G12C IN COMPLEX WITH COMPOUND 12 | Descriptor: | 2-azanyl-4,4-dimethyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Boettcher, J, Kessler, D. | Deposit date: | 2022-07-16 | Release date: | 2022-11-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Fragment Optimization of Reversible Binding to the Switch II Pocket on KRAS Leads to a Potent, In Vivo Active KRAS G12C Inhibitor. J.Med.Chem., 65, 2022
|
|
8AFB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8afb by Molmil](/molmil-images/mine/8afb) | CRYSTAL STRUCTURE OF KRAS-G12C IN COMPLEX WITH COMPOUND 23 (BI-0474) | Descriptor: | (4~{S})-2-azanyl-4-[3-[6-[(2~{S})-2,4-dimethylpiperazin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)pyridin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Boettcher, J, Kessler, D. | Deposit date: | 2022-07-16 | Release date: | 2022-11-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.12 Å) | Cite: | Fragment Optimization of Reversible Binding to the Switch II Pocket on KRAS Leads to a Potent, In Vivo Active KRAS G12C Inhibitor. J.Med.Chem., 65, 2022
|
|
8FDY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8fdy by Molmil](/molmil-images/mine/8fdy) | Human GAR transformylase in complex with GAR substrate and AGF132 inhibitor | Descriptor: | GLYCINAMIDE RIBONUCLEOTIDE, N-{5-[4-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]pyridine-2-carbonyl}-L-glutamic acid, Phosphoribosylglycinamide formyltransferase | Authors: | Wong-Roushar, J, Dann III, C.E. | Deposit date: | 2022-12-05 | Release date: | 2023-05-10 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Multitargeted 6-Substituted Thieno[2,3- d ]pyrimidines as Folate Receptor-Selective Anticancer Agents that Inhibit Cytosolic and Mitochondrial One-Carbon Metabolism. Acs Pharmacol Transl Sci, 6, 2023
|
|
6WLA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6wla by Molmil](/molmil-images/mine/6wla) | Antigen binding fragment of ch128.1 | Descriptor: | Fab ch128.1 heavy chain, Fab ch128.1 light chain, GLYCEROL | Authors: | Helguera, G, Rodriguez, J.A, Sawaya, M, Cascio, D, Zink, S, Ziegenbein, J, Short, C. | Deposit date: | 2020-04-18 | Release date: | 2021-03-24 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Host receptor-targeted therapeutic approach to counter pathogenic New World mammarenavirus infections. Nat Commun, 13, 2022
|
|
8AFD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8afd by Molmil](/molmil-images/mine/8afd) | CRYSTAL STRUCTURE OF BIT-BLOCKED KRAS-G12V-S39C IN COMPLEX WITH COMPOUND 20a | Descriptor: | (4~{S})-4-[3-(4-aminophenyl)-1,2,4-oxadiazol-5-yl]-2-azanyl-4-methyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile, 1H-benzimidazol-2-ylmethanethiol, GTPase KRas, ... | Authors: | Boettcher, J, Kessler, D. | Deposit date: | 2022-07-16 | Release date: | 2022-11-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.633 Å) | Cite: | Fragment Optimization of Reversible Binding to the Switch II Pocket on KRAS Leads to a Potent, In Vivo Active KRAS G12C Inhibitor. J.Med.Chem., 65, 2022
|
|
8FDZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8fdz by Molmil](/molmil-images/mine/8fdz) | Human GAR transformylase in complex with GAR substrate and AGF302 inhibitor | Descriptor: | GLYCINAMIDE RIBONUCLEOTIDE, N-{5-[4-(2-amino-4-oxo-1,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]-3-fluoropyridine-2-carbonyl}-L-glutamic acid, Phosphoribosylglycinamide formyltransferase | Authors: | Wong-Roushar, J, Dann III, C.E. | Deposit date: | 2022-12-05 | Release date: | 2023-05-10 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Multitargeted 6-Substituted Thieno[2,3- d ]pyrimidines as Folate Receptor-Selective Anticancer Agents that Inhibit Cytosolic and Mitochondrial One-Carbon Metabolism. Acs Pharmacol Transl Sci, 6, 2023
|
|
8DB4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8db4 by Molmil](/molmil-images/mine/8db4) | |
8DH4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8dh4 by Molmil](/molmil-images/mine/8dh4) | T7 RNA polymerase elongation complex with unnatural base dPa-DsTP pair | Descriptor: | (7P)-3-{5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-ribofuranosyl}-7-(thiophen-2-yl)-3H-imidazo[4,5-b]pyridine, MAGNESIUM ION, Non-template strand DNA, ... | Authors: | Oh, J, Wang, D. | Deposit date: | 2022-06-24 | Release date: | 2023-02-01 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural basis of transcription recognition of a hydrophobic unnatural base pair by T7 RNA polymerase. Nat Commun, 14, 2023
|
|
8DH3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8dh3 by Molmil](/molmil-images/mine/8dh3) | T7 RNA polymerase elongation complex with unnatural base dPa | Descriptor: | Non-template strand DNA, RNA, T7 RNA polymerase, ... | Authors: | Oh, J, Wang, D. | Deposit date: | 2022-06-24 | Release date: | 2023-02-01 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structural basis of transcription recognition of a hydrophobic unnatural base pair by T7 RNA polymerase. Nat Commun, 14, 2023
|
|
8DH1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8dh1 by Molmil](/molmil-images/mine/8dh1) | T7 RNA polymerase elongation complex with unnatural base dDs-PaTP pair | Descriptor: | 1-{5-O-[(S)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-ribofuranosyl}-1H-pyrrole-2-carbaldehyde, GLYCEROL, MAGNESIUM ION, ... | Authors: | Oh, J, Wang, D. | Deposit date: | 2022-06-24 | Release date: | 2023-02-01 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Structural basis of transcription recognition of a hydrophobic unnatural base pair by T7 RNA polymerase. Nat Commun, 14, 2023
|
|