7R3H
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7r3h by Molmil](/molmil-images/mine/7r3h) | |
5KR0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5kr0 by Molmil](/molmil-images/mine/5kr0) | Protease E35D-APV | Descriptor: | GLYCEROL, Protease E35D-APV, {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER | Authors: | Liu, Z, Poole, K.M, Mahon, B.P, McKenna, R, Fanucci, G.E. | Deposit date: | 2016-07-06 | Release date: | 2016-09-21 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Effects of Hinge-region Natural Polymorphisms on Human Immunodeficiency Virus-Type 1 Protease Structure, Dynamics, and Drug Pressure Evolution. J.Biol.Chem., 291, 2016
|
|
3HSO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3hso by Molmil](/molmil-images/mine/3hso) | Ternary structure of neuronal nitric oxide synthase with NHA and NO bound(1) | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, N-OMEGA-HYDROXY-L-ARGININE, ... | Authors: | Doukov, T, Li, H, Soltis, M, Poulos, T.L. | Deposit date: | 2009-06-10 | Release date: | 2009-10-20 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Single crystal structural and absorption spectral characterizations of nitric oxide synthase complexed with N(omega)-hydroxy-L-arginine and diatomic ligands. Biochemistry, 48, 2009
|
|
6I6N
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6i6n by Molmil](/molmil-images/mine/6i6n) | Papaver somniferum O-methyltransferase 1 | Descriptor: | (13aS)-3,10-dimethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline-2,9-diol, O-methyltransferase 1, S-ADENOSYL-L-HOMOCYSTEINE | Authors: | Cabry, M.P, Offen, W.A, Winzer, T, Li, Y, Graham, I.A, Davies, G.J, Saleh, P. | Deposit date: | 2018-11-15 | Release date: | 2019-03-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structure of Papaver somniferum O-Methyltransferase 1 Reveals Initiation of Noscapine Biosynthesis with Implications for Plant Natural Product Methylation Acs Catalysis, 2019
|
|
6ZPA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6zpa by Molmil](/molmil-images/mine/6zpa) | Cyanophage S-2L HD phosphohydrolase (DatZ) bound to dA and one catalytic Zn2+ ion | Descriptor: | (2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-tetrahydro-2-(hydroxymethyl)furan-3-ol, DatZ, LITHIUM ION, ... | Authors: | Czernecki, D, Legrand, P, Delarue, M. | Deposit date: | 2020-07-08 | Release date: | 2021-03-03 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (0.86000258 Å) | Cite: | How cyanophage S-2L rejects adenine and incorporates 2-aminoadenine to saturate hydrogen bonding in its DNA. Nat Commun, 12, 2021
|
|
7R5B
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7r5b by Molmil](/molmil-images/mine/7r5b) | Crystal structure of BRD4(1) in complex with the inhibitor MPM2 | Descriptor: | (R,R)-2,3-BUTANEDIOL, 1-(3-aminophenyl)-3-methyl-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrol-4-one, Bromodomain-containing protein 4, ... | Authors: | Huegle, M. | Deposit date: | 2022-02-10 | Release date: | 2023-02-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | A novel pan-selective bromodomain inhibitor for epigenetic drug design Eur.J.Med.Chem., 249, 2023
|
|
6ZPB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6zpb by Molmil](/molmil-images/mine/6zpb) | Cyanophage S-2L HD phosphohydrolase (DatZ) bound to dA and two catalytic Co2+ ions | Descriptor: | (2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-tetrahydro-2-(hydroxymethyl)furan-3-ol, COBALT (II) ION, DatZ | Authors: | Czernecki, D, Legrand, P, Delarue, M. | Deposit date: | 2020-07-08 | Release date: | 2021-03-03 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.72097385 Å) | Cite: | How cyanophage S-2L rejects adenine and incorporates 2-aminoadenine to saturate hydrogen bonding in its DNA. Nat Commun, 12, 2021
|
|
7A6X
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7a6x by Molmil](/molmil-images/mine/7a6x) | Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 56 | Descriptor: | (2S,9S,12R)-2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-24,27-dimethoxy-11,18,22-trioxa-4-azatetracyclo[21.2.2.113,17.04,9]octacosa-1(25),13(28),14,16,23,26-hexaene-3,10-dione, Peptidyl-prolyl cis-trans isomerase FKBP5 | Authors: | Bauder, M, Meyners, C, Purder, P, Merz, S, Voll, A, Heymann, T, Hausch, F. | Deposit date: | 2020-08-27 | Release date: | 2021-03-17 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Structure-Based Design of High-Affinity Macrocyclic FKBP51 Inhibitors. J.Med.Chem., 64, 2021
|
|
5ZT2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5zt2 by Molmil](/molmil-images/mine/5zt2) | |
4CGP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4cgp by Molmil](/molmil-images/mine/4cgp) | Leishmania major N-myristoyltransferase in complex with cofactor | Descriptor: | GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, MAGNESIUM ION, TETRADECANOYL-COA | Authors: | Brannigan, J.A, Roberts, S.M, Bell, A.S, Hutton, J.A, Smith, D.F, Tate, E.W, Leatherbarrow, R.J, Wilkinson, A.J. | Deposit date: | 2013-11-25 | Release date: | 2014-07-09 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Diverse Modes of Binding in Structures of Leishmania Major N-Myristoyltransferase with Selective Inhibitors Iucrj, 1, 2014
|
|
7ABN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7abn by Molmil](/molmil-images/mine/7abn) | Structure of the reversible pyrrole-2-carboxylic acid decarboxylase PA0254/HudA | Descriptor: | 1-deoxy-5-O-phosphono-1-(3,3,4,5-tetramethyl-9,11-dioxo-2,3,8,9,10,11-hexahydro-7H-quinolino[1,8-fg]pteridin-12-ium-7-y l)-D-ribitol, IMIDAZOLE, MANGANESE (II) ION, ... | Authors: | Leys, D. | Deposit date: | 2020-09-08 | Release date: | 2021-04-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structure and Mechanism of Pseudomonas aeruginosa PA0254/HudA, a prFMN-Dependent Pyrrole-2-carboxylic Acid Decarboxylase Linked to Virulence. Acs Catalysis, 11, 2021
|
|
7R3K
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7r3k by Molmil](/molmil-images/mine/7r3k) | Chlamydomonas reinhardtii TSP9 mutant small Photosystem I complex | Descriptor: | (1~{S})-3,5,5-trimethyl-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(4~{S})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol, (3R)-beta,beta-caroten-3-ol, (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, ... | Authors: | Klaiman, D, Schwartz, T, Nelson, N. | Deposit date: | 2022-02-07 | Release date: | 2023-02-22 | Last modified: | 2023-04-12 | Method: | ELECTRON MICROSCOPY (2.52 Å) | Cite: | Structure of Photosystem I Supercomplex Isolated from a Chlamydomonas reinhardtii Cytochrome b6f Temperature-Sensitive Mutant. Biomolecules, 13, 2023
|
|
7MSB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7msb by Molmil](/molmil-images/mine/7msb) | Structure of EED bound to EEDi-4259 | Descriptor: | (9aM,12aS)-12-{[(5-fluoro-1-benzofuran-4-yl)methyl]amino}-7-(trifluoromethyl)-4,5-dihydro-3H-2,4,11,12a-tetraazabenzo[4,5]cycloocta[1,2,3-cd]inden-3-one, Polycomb protein EED | Authors: | Petrunak, E, Stuckey, J. | Deposit date: | 2021-05-11 | Release date: | 2021-10-20 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of EEDi-5273 as an Exceptionally Potent and Orally Efficacious EED Inhibitor Capable of Achieving Complete and Persistent Tumor Regression. J.Med.Chem., 64, 2021
|
|
4G74
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4g74 by Molmil](/molmil-images/mine/4g74) | Crystal structure of NDH with Quinone | Descriptor: | 2,3-DIMETHOXY-5-METHYL-6-(3,11,15,19-TETRAMETHYL-EICOSA-2,6,10,14,18-PENTAENYL)-[1,4]BENZOQUINONE, FLAVIN-ADENINE DINUCLEOTIDE, FRAGMENT OF TRITON X-100, ... | Authors: | Li, W, Feng, Y, Ge, J, Yang, M. | Deposit date: | 2012-07-19 | Release date: | 2012-10-24 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Structural insight into the type-II mitochondrial NADH dehydrogenases. Nature, 491, 2012
|
|
8CH8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8ch8 by Molmil](/molmil-images/mine/8ch8) | Crystal structure of the human PXR ligand-binding domain in complex with liranaftate | Descriptor: | Nuclear receptor subfamily 1 group I member 2, ~{O}-(5,6,7,8-tetrahydronaphthalen-2-yl) ~{N}-(6-methoxypyridin-2-yl)-~{N}-methyl-carbamothioate | Authors: | Carivenc, C, Derosa, Q, Grimaldi, M, Boulahtouf, A, Balaguer, P, Bourguet, W. | Deposit date: | 2023-02-07 | Release date: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Crystal structure of the human PXR ligand-binding domain in complex with liranaftate To Be Published
|
|
7MXN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7mxn by Molmil](/molmil-images/mine/7mxn) | PRMT5(M420T mutant):MEP50 complexed with inhibitor PF-06939999 | Descriptor: | (1S,2S,3S,5R)-3-{[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy}-5-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol, Methylosome protein 50, Protein arginine N-methyltransferase 5 | Authors: | McTigue, M, Deng, Y.L, Liu, W, Brooun, A. | Deposit date: | 2021-05-19 | Release date: | 2021-11-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | SAM-Competitive PRMT5 Inhibitor PF-06939999 Demonstrates Antitumor Activity in Splicing Dysregulated NSCLC with Decreased Liability of Drug Resistance. Mol.Cancer Ther., 21, 2022
|
|
7S49
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7s49 by Molmil](/molmil-images/mine/7s49) | Crystal Structure of Inhibitor-bound Galactokinase | Descriptor: | (4R)-2-[(1,3-benzoxazol-2-yl)amino]-4-(4-chloro-1H-pyrazol-5-yl)-4,6,7,8-tetrahydroquinazolin-5(1H)-one, Galactokinase, PHOSPHATE ION, ... | Authors: | Whitby, F.G. | Deposit date: | 2021-09-08 | Release date: | 2021-09-29 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure-Based Optimization of Small Molecule Human Galactokinase Inhibitors. J.Med.Chem., 64, 2021
|
|
7M95
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7m95 by Molmil](/molmil-images/mine/7m95) | Bovine sigma-2 receptor bound to Z1241145220 | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 3-[1-(3-phenylpropyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine, CHOLESTEROL, ... | Authors: | Alon, A, Kruse, A.C. | Deposit date: | 2021-03-30 | Release date: | 2021-12-15 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Structures of the sigma 2 receptor enable docking for bioactive ligand discovery. Nature, 600, 2021
|
|
6ZOC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6zoc by Molmil](/molmil-images/mine/6zoc) | Erythromycin binding to the access pocket of AcrB-G616P L protomer and 3-formylrifamycin SV binding to the access pocket of AcrB-G616P T protomer | Descriptor: | (2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-8-formyl-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptam ethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate, 1,2-ETHANEDIOL, DARPIN, ... | Authors: | Tam, H.K, Foong, W.E, Pos, K.M. | Deposit date: | 2020-07-07 | Release date: | 2021-05-19 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.89 Å) | Cite: | Allosteric drug transport mechanism of multidrug transporter AcrB. Nat Commun, 12, 2021
|
|
4CYN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4cyn by Molmil](/molmil-images/mine/4cyn) | Leishmania major N-myristoyltransferase in complex with an aminoacylpyrrolidine inhibitor (2b) | Descriptor: | (3R)-3-amino-4-(4-chlorophenyl)-1-[(3R,4S)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, MAGNESIUM ION, ... | Authors: | Hutton, J.A, Goncalves, V, Brannigan, J.A, Paape, D, Waugh, T, Roberts, S.M, Bell, A.S, Wilkinson, A.J, Smith, D.F, Leatherbarrow, R.J, Tate, E.W. | Deposit date: | 2014-04-14 | Release date: | 2014-10-01 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Structure-Based Design of Potent and Selective Leishmania N- Myristoyltransferase Inhibitors. J.Med.Chem., 57, 2014
|
|
5KTU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ktu by Molmil](/molmil-images/mine/5ktu) | Crystal structure of the bromodomain of human CREBBP bound to pyrazolopiperidine scaffold | Descriptor: | 1-(3-phenylazanyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone, CREB-binding protein, DIMETHYL SULFOXIDE | Authors: | Jayaram, H, Poy, F, Setser, J.W, Bellon, S.F. | Deposit date: | 2016-07-12 | Release date: | 2016-11-02 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Discovery of a Potent and Selective in Vivo Probe (GNE-272) for the Bromodomains of CBP/EP300. J. Med. Chem., 59, 2016
|
|
7M56
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7m56 by Molmil](/molmil-images/mine/7m56) | Structure of human endothelial nitric oxide synthase heme domain in complex with 7-((3-(3-aminophenethyl)phenoxy)methyl)quinolin-2-amine | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 7-({3-[2-(6-aminopyridin-2-yl)ethyl]phenoxy}methyl)quinolin-2-amine, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2021-03-22 | Release date: | 2022-03-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.957 Å) | Cite: | Inhibition of bacterial nitric oxide synthase as an antimicrobial tool in fighting some antibiotic-resistant pathogens To be published
|
|
6ZOO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6zoo by Molmil](/molmil-images/mine/6zoo) | Photosystem I reduced Plastocyanin Complex | Descriptor: | (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, (3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, 1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE, ... | Authors: | Nelson, N, Caspy, I, Shkolnisky, Y. | Deposit date: | 2020-07-07 | Release date: | 2021-06-16 | Last modified: | 2021-07-07 | Method: | ELECTRON MICROSCOPY (2.74 Å) | Cite: | Structure of plant photosystem I-plastocyanin complex reveals strong hydrophobic interactions. Biochem.J., 478, 2021
|
|
7MHC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7mhc by Molmil](/molmil-images/mine/7mhc) | Structure of human STING in complex with MK-1454 | Descriptor: | (2R,5R,7R,8S,10R,12aR,14R,15S,15aR,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-14-(6-amino-9H-purin-9-yl)-15,16-difluoro-2,10-bis(sulfanyl)octahydro-2H,10H,12H-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione, Stimulator of interferon genes protein | Authors: | Lesburg, C.A. | Deposit date: | 2021-04-15 | Release date: | 2022-04-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | A kinase-cGAS cascade to synthesize a therapeutic STING activator. Nature, 603, 2022
|
|
4KWP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4kwp by Molmil](/molmil-images/mine/4kwp) | Crystal Structure of Human CK2-alpha in complex with a benzimidazole inhibitor (K164) at 1.25 A resolution | Descriptor: | 1,2-ETHANEDIOL, 4,5,6,7-tetrabromo-1-(2-deoxy-beta-D-erythro-pentofuranosyl)-1H-benzimidazole, Casein kinase II subunit alpha, ... | Authors: | Ranchio, A, Lolli, G, Battistutta, R. | Deposit date: | 2013-05-24 | Release date: | 2014-04-09 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Cell-permeable dual inhibitors of protein kinases CK2 and PIM-1: structural features and pharmacological potential. Cell.Mol.Life Sci., 71, 2014
|
|