6HNW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6hnw by Molmil](/molmil-images/mine/6hnw) | Human protein kinase CK2 alpha in complex with coumestrol | Descriptor: | Casein kinase II subunit alpha, Coumestrol, SULFATE ION | Authors: | Battistutta, R, Lolli, G. | Deposit date: | 2018-09-17 | Release date: | 2019-08-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Inhibitory Properties of ATP-Competitive Coumestrol and Boldine Are Correlated to Different Modulations of CK2 Flexibility. J.Nat.Prod., 82, 2019
|
|
8AY5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8ay5 by Molmil](/molmil-images/mine/8ay5) | Human rhinovirus 2 empty particle in situ | Descriptor: | Capsid protein VP1, Capsid protein VP2, VP3 | Authors: | Ishemgulova, A, Mukhamedova, L, Trebichalska, Z, Payne, P, Smerdova, L, Moravcova, J, Hrebik, D, Buchta, D, Skubnik, K, Fuzik, T, Novacek, J, Plevka, P. | Deposit date: | 2022-09-01 | Release date: | 2023-09-13 | Method: | ELECTRON MICROSCOPY (7.1 Å) | Cite: | Endosome rupture enables enteroviruses to infect cells. To Be Published
|
|
5EC7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ec7 by Molmil](/molmil-images/mine/5ec7) | |
8B1Y
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8b1y by Molmil](/molmil-images/mine/8b1y) | STRUCTURE OF PORCINE PANCREATIC ELASTASE BOUND TO A FRAGMENT OF A 5-AZAINDAZOLE INHIBITOR | Descriptor: | 1-cyclopropylcarbonylpyrazolo[4,3-c]pyridine-3-carbonitrile, CALCIUM ION, Chymotrypsin-like elastase family member 1, ... | Authors: | Ferraroni, M, Giovannoni, P, Gerace, A. | Deposit date: | 2022-09-12 | Release date: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.12 Å) | Cite: | X-ray structural study of human neutrophil elastase inhibition with a series of azaindoles, azaindazoles and isoxazolones J.Mol.Struct., 1274, 2023
|
|
3DE5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3de5 by Molmil](/molmil-images/mine/3de5) | |
6HU5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6hu5 by Molmil](/molmil-images/mine/6hu5) | |
5DZM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5dzm by Molmil](/molmil-images/mine/5dzm) | |
5DMJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5dmj by Molmil](/molmil-images/mine/5dmj) | |
6HEB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6heb by Molmil](/molmil-images/mine/6heb) | Influenza A Virus N9 Neuraminidase complex with Oseltamivir (Tern). | Descriptor: | (3R,4R,5S)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Salinger, M.T, Hobbs, J.R, Murray, J.W, Laver, W.G, Kuhn, P, Garman, E.F. | Deposit date: | 2018-08-20 | Release date: | 2018-08-29 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | High Resolution Structures of Viral Neuraminidase with Drugs Bound in the Active Site. To Be Published
|
|
3DHT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3dht by Molmil](/molmil-images/mine/3dht) | The Crystal Structure Determination of Rat (rattus norvegicus) Hemoglobin | Descriptor: | Hemoglobin subunit alpha-1/2, Hemoglobin subunit beta-1, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Neelagandan, K, Sathya Moorthy, P, Balasubramanian, M, Sundaresan, S, Ponnuswamy, M.N. | Deposit date: | 2008-06-18 | Release date: | 2009-06-30 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.98 Å) | Cite: | The Crystal Structure Determination of Rat (rattus norvegicus) Hemoglobin To be Published
|
|
3D8Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3d8z by Molmil](/molmil-images/mine/3d8z) | RNase A- 5'-Deoxy-5'-N-pyrrolidinothymidine complex | Descriptor: | 1-(2,5-dideoxy-5-pyrrolidin-1-yl-beta-L-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione, CITRATE ANION, Ribonuclease pancreatic | Authors: | Leonidas, D.D, Zographos, S.E, Oikonomakos, N.G. | Deposit date: | 2008-05-26 | Release date: | 2009-02-10 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Morpholino, piperidino, and pyrrolidino derivatives of pyrimidine nucleosides as inhibitors of ribonuclease A: synthesis, biochemical, and crystallographic evaluation J.Med.Chem., 52, 2009
|
|
3D9A
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3d9a by Molmil](/molmil-images/mine/3d9a) | High Resolution Crystal Structure Structure of HyHel10 Fab Complexed to Hen Egg Lysozyme | Descriptor: | Heavy Chain of HyHel10 Antibody Fragment (Fab), Light Chain of HyHel10 Antibody Fragment (Fab), Lysozyme C | Authors: | DeSantis, M.E, Li, M, Shanmuganathan, A, Acchione, M, Walter, R, Wlodawer, A, Smith-Gill, S. | Deposit date: | 2008-05-27 | Release date: | 2008-06-10 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Light chain somatic mutations change thermodynamics of binding and water coordination in the HyHEL-10 family of antibodies. Mol.Immunol., 47, 2009
|
|
8ACM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8acm by Molmil](/molmil-images/mine/8acm) | Crystal structure of WT p38alpha | Descriptor: | 4-[5-(4-FLUORO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-3H-IMIDAZOL-4-YL]-PYRIDINE, MAGNESIUM ION, Mitogen-activated protein kinase 14 | Authors: | Pous, J, Baginski, B, Gonzalez, L, Macias, M.J, Nebreda, A.R. | Deposit date: | 2022-07-05 | Release date: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Crystal structure of WT p38alpha Res Sq
|
|
6U81
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6u81 by Molmil](/molmil-images/mine/6u81) | Crystal Structure of the Double Homeodomain of DUX4 in Complex with a DNA aptamer | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*GP*CP*GP*TP*AP*AP*TP*CP*TP*AP*AP*TP*CP*AP*AP*CP*A)-3'), DNA (5'-D(*TP*GP*TP*TP*GP*AP*TP*TP*AP*GP*CP*CP*CP*AP*TP*TP*AP*CP*GP*C)-3'), ... | Authors: | Shi, K, Aihara, H. | Deposit date: | 2019-09-04 | Release date: | 2020-02-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | DNA aptamers against the DUX4 protein reveal novel therapeutic implications for FSHD. Faseb J., 34, 2020
|
|
8ACO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8aco by Molmil](/molmil-images/mine/8aco) | Crystal structure of WT p38alpha | Descriptor: | 4-[5-(4-FLUORO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-3H-IMIDAZOL-4-YL]-PYRIDINE, MAGNESIUM ION, Mitogen-activated protein kinase 14 | Authors: | Pous, J, Baginski, B, Gonzalez, L, Macias, M.J, Nebreda, A.R. | Deposit date: | 2022-07-05 | Release date: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Crystal structure of WT p38alpha Res Sq
|
|
5E53
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5e53 by Molmil](/molmil-images/mine/5e53) | Crystal structure of chicken CNTN1 FN1-FN3 domains | Descriptor: | Contactin-1, IMIDAZOLE | Authors: | Nikolaienko, R.M, Bouyain, S. | Deposit date: | 2015-10-07 | Release date: | 2016-08-31 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.497 Å) | Cite: | Structural Basis for Interactions Between Contactin Family Members and Protein-tyrosine Phosphatase Receptor Type G in Neural Tissues. J.Biol.Chem., 291, 2016
|
|
6GRA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6gra by Molmil](/molmil-images/mine/6gra) | Human AURKA bound to BRD-7880 | Descriptor: | 1-[(2~{R},3~{S})-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-3-methyl-6-oxidanylidene-5-[(2~{S})-1-oxidanylpropan-2-yl]-3,4-dihydro-2~{H}-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea, Aurora kinase A | Authors: | Abdul Azeez, K.R, Sorrell, F.J, von Delft, F, Bountra, C, Knapp, S, Edwards, A.M, Arrowsmith, C, Elkins, J.M. | Deposit date: | 2018-06-10 | Release date: | 2019-05-15 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Aurora kinase A bound to BRD-7880 To Be Published
|
|
3DPP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3dpp by Molmil](/molmil-images/mine/3dpp) | |
5DQ4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5dq4 by Molmil](/molmil-images/mine/5dq4) | |
5DR0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5dr0 by Molmil](/molmil-images/mine/5dr0) | Endothiapepsin in complex with fragment 203 | Descriptor: | 1,2-ETHANEDIOL, 5-(methylsulfanyl)-4-(propan-2-ylsulfonyl)-1H-pyrazol-3-amine, ACETATE ION, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2015-09-15 | Release date: | 2016-09-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
|
|
6UNL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6unl by Molmil](/molmil-images/mine/6unl) | CYP3A4 bound to an inhibitor | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2S)-3-(naphthalen-1-yl)-1-oxo-1-{[(pyridin-3-yl)methyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate | Authors: | Sevrioukova, I. | Deposit date: | 2019-10-12 | Release date: | 2020-02-05 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | An increase in side-group hydrophobicity largely improves the potency of ritonavir-like inhibitors of CYP3A4. Bioorg.Med.Chem., 28, 2020
|
|
5DQN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5dqn by Molmil](/molmil-images/mine/5dqn) | Polyethylene 600-bound form of P450 CYP125A3 mutant from Myobacterium Smegmatis - W83Y | Descriptor: | CITRIC ACID, Cytochrome P450 CYP125, PENTAETHYLENE GLYCOL, ... | Authors: | Ortiz de Montellano, P.J, Frank, D.J, Waddling, C.A. | Deposit date: | 2015-09-15 | Release date: | 2015-11-18 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.262 Å) | Cite: | Cytochrome P450 125A4, the Third Cholesterol C-26 Hydroxylase from Mycobacterium smegmatis. Biochemistry, 54, 2015
|
|
6H3B
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6h3b by Molmil](/molmil-images/mine/6h3b) | |
6H3K
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6h3k by Molmil](/molmil-images/mine/6h3k) | Introduction of a methyl group curbs metabolism of pyrido[3,4-d]pyrimidine MPS1 inhibitors and enables the discovery of the Phase 1 clinical candidate BOS172722. | Descriptor: | 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, Dual specificity protein kinase TTK, ~{N}8-(2,2-dimethylpropyl)-~{N}2-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-pyrido[3,4-d]pyrimidine-2,8-diamine | Authors: | Woodward, H.L, Hoelder, S. | Deposit date: | 2018-07-19 | Release date: | 2018-09-19 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Introduction of a Methyl Group Curbs Metabolism of Pyrido[3,4- d]pyrimidine Monopolar Spindle 1 (MPS1) Inhibitors and Enables the Discovery of the Phase 1 Clinical Candidate N2-(2-Ethoxy-4-(4-methyl-4 H-1,2,4-triazol-3-yl)phenyl)-6-methyl- N8-neopentylpyrido[3,4- d]pyrimidine-2,8-diamine (BOS172722). J. Med. Chem., 61, 2018
|
|
6GV4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6gv4 by Molmil](/molmil-images/mine/6gv4) | High-resolution Cryo-EM of Fab-labeled human parechovirus 3 | Descriptor: | AT12-015 antibody variable heavy, AT12-015 antibody variable light, RNA (5'-R(*UP*GP*GP*UP*AP*UP*UP*U)-3'), ... | Authors: | Domanska, A, Flatt, J.W, Jukonen, J.J.J, Geraets, J.A, Butcher, S.J. | Deposit date: | 2018-06-20 | Release date: | 2018-11-21 | Last modified: | 2024-05-22 | Method: | ELECTRON MICROSCOPY (2.8 Å) | Cite: | A 2.8-Angstrom-Resolution Cryo-Electron Microscopy Structure of Human Parechovirus 3 in Complex with Fab from a Neutralizing Antibody. J.Virol., 93, 2019
|
|