3ZT2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3zt2 by Molmil](/molmil-images/mine/3zt2) | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design | Descriptor: | 5-[(E)-(2-OXO-2,3-DIHYDRO-1H-INDEN-1-YLIDENE)METHYL]-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID, ACETATE ION, INTEGRASE, ... | Authors: | Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L, Deadman, J.J. | Deposit date: | 2011-07-01 | Release date: | 2012-07-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design. Plos One, 7, 2012
|
|
3ZSZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3zsz by Molmil](/molmil-images/mine/3zsz) | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design | Descriptor: | (R)-[2-[[(2S)-BUTAN-2-YL]CARBAMOYL]PHENYL]METHYL-[(4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL]-METHYL-AZANIUM, ACETATE ION, CHLORIDE ION, ... | Authors: | Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L, Deadman, J.J. | Deposit date: | 2011-07-01 | Release date: | 2012-07-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design. Plos One, 7, 2012
|
|
3ZSR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3zsr by Molmil](/molmil-images/mine/3zsr) | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design | Descriptor: | (2S)-2-(2-carboxyethyl)-6-{[{2-[(cyclohexylmethyl)carbamoyl]benzyl}(prop-2-en-1-yl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, CHLORIDE ION, GLYCEROL, ... | Authors: | Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L, Deadman, J.J. | Deposit date: | 2011-06-30 | Release date: | 2012-07-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design. Plos One, 7, 2012
|
|
3ZT4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3zt4 by Molmil](/molmil-images/mine/3zt4) | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design | Descriptor: | 1,2-ETHANEDIOL, 5-[(E)-(2-OXO-2,3-DIHYDRO-1H-INDEN-1-YLIDENE)METHYL]-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID, ACETIC ACID, ... | Authors: | Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C, Deadman, J.J. | Deposit date: | 2011-07-01 | Release date: | 2012-07-18 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design Plos One, 7, 2012
|
|
3ZSQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3zsq by Molmil](/molmil-images/mine/3zsq) | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design | Descriptor: | 5-[[[2-[[(1S)-1-(4-METHOXYPHENYL)BUTYL]CARBAMOYL]PHENYL]METHYL-PROP-2-ENYL-AMINO]METHYL]-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID, ACETIC ACID, GLYCEROL, ... | Authors: | Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L, Deadman, J.J. | Deposit date: | 2011-06-30 | Release date: | 2012-07-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design. Plos One, 7, 2012
|
|
3ZT3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3zt3 by Molmil](/molmil-images/mine/3zt3) | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design | Descriptor: | 1,2-ETHANEDIOL, 5-{(E)-[(2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YLIDENE]METHYL}-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID, ACETIC ACID, ... | Authors: | Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L, Deadman, J.J. | Deposit date: | 2011-07-01 | Release date: | 2012-07-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design. Plos One, 7, 2012
|
|
4DJB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4djb by Molmil](/molmil-images/mine/4djb) | A Structural Basis for the Assembly and Functions of a Viral Polymer that Inactivates Multiple Tumor Suppressors | Descriptor: | E4-ORF3 | Authors: | Ou, H.D, Kwiatkowski, W, Deerinck, T.J, Noske, A, Blain, K.Y, Land, H.S, Soria, C, Powers, C.J, May, A.P, Shu, X, Tsien, R.Y, Fitzpatrick, J.A.J, Long, J.A, Ellisman, M.H, Choe, S, O'Shea, C.C. | Deposit date: | 2012-02-01 | Release date: | 2012-10-31 | Last modified: | 2018-01-24 | Method: | X-RAY DIFFRACTION (2.053 Å) | Cite: | A Structural Basis for the Assembly and Functions of a Viral Polymer that Inactivates Multiple Tumor Suppressors. Cell(Cambridge,Mass.), 151, 2012
|
|
8VYT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8vyt by Molmil](/molmil-images/mine/8vyt) | Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with k-411 | Descriptor: | 4,4'-[(1R,4R,5S)-5-(2,3-dihydro-1H-indole-1-sulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-diyl]diphenol, Estrogen receptor | Authors: | Min, C.K, Nwachukwu, J.C, Hou, Y, Russo, R.J, Papa, A, Min, J, Peng, R, Kim, S.H, Ziegler, Y, Rangarajan, E.S, Izard, T, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2024-02-09 | Release date: | 2024-06-12 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Asymmetric allostery in estrogen receptor-alpha homodimers drives responses to the ensemble of estrogens in the hormonal milieu. Proc.Natl.Acad.Sci.USA, 121, 2024
|
|
8VZ1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8vz1 by Molmil](/molmil-images/mine/8vz1) | Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with k-409 | Descriptor: | 4,4'-[(1S,4S,5R)-5-(6-methoxy-3,4-dihydroquinoline-1(2H)-sulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-diyl]diphenol, Estrogen receptor | Authors: | Min, C.K, Nwachukwu, J.C, Hou, Y, Russo, R.J, Papa, A, Min, J, Peng, R, Kim, S.H, Ziegler, Y, Rangarajan, E.S, Izard, T, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2024-02-09 | Release date: | 2024-06-12 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Asymmetric allostery in estrogen receptor-alpha homodimers drives responses to the ensemble of estrogens in the hormonal milieu. Proc.Natl.Acad.Sci.USA, 121, 2024
|
|
8W1N
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8w1n by Molmil](/molmil-images/mine/8w1n) | |
8VSG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8vsg by Molmil](/molmil-images/mine/8vsg) | SARS-CoV-2 main protease with covalent inhibitor | Descriptor: | (1R,2S,5S)-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-(1-phenylcyclopropane-1-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide, 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | Authors: | Bell, J.A, Bandera, A.M. | Deposit date: | 2024-01-24 | Release date: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.071 Å) | Cite: | Exploiting high-energy hydration sites for the discovery of potent peptide aldehyde inhibitors of the SARS-CoV-2 main protease with cellular antiviral activity. Bioorg.Med.Chem., 103, 2024
|
|
8VZQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8vzq by Molmil](/molmil-images/mine/8vzq) | Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with k-406 | Descriptor: | (1S,2R,4S)-N-(2-fluoro-2-methylpropyl)-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, Estrogen receptor, NICKEL (II) ION | Authors: | Min, C.K, Nwachukwu, J.C, Hou, Y, Russo, R.J, Papa, A, Min, J, Peng, R, Kim, S.H, Ziegler, Y, Rangarajan, E.S, Izard, T, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2024-02-12 | Release date: | 2024-06-12 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Asymmetric allostery in estrogen receptor-alpha homodimers drives responses to the ensemble of estrogens in the hormonal milieu. Proc.Natl.Acad.Sci.USA, 121, 2024
|
|
8VXY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8vxy by Molmil](/molmil-images/mine/8vxy) | Structure of HamA(E138A,K140A)B-plasmid DNA complex from the Escherichia coli Hachiman defense system | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, HamA, HamB, ... | Authors: | Tuck, O.T, Hu, J.J, Doudna, J.A. | Deposit date: | 2024-02-06 | Release date: | 2024-03-13 | Last modified: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (3.19 Å) | Cite: | Hachiman is a genome integrity sensor. Biorxiv, 2024
|
|
8VX9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8vx9 by Molmil](/molmil-images/mine/8vx9) | |
8U51
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8u51 by Molmil](/molmil-images/mine/8u51) | |
8U4Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8u4z by Molmil](/molmil-images/mine/8u4z) | |
8W2W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8w2w by Molmil](/molmil-images/mine/8w2w) | |
8VXA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8vxa by Molmil](/molmil-images/mine/8vxa) | |
9AYF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 9ayf by Molmil](/molmil-images/mine/9ayf) | Structure of human calcium-sensing receptor in complex with Gi1 (miniGi1) protein in detergent | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 3-(2-chlorophenyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]propan-1-amine, ... | Authors: | Zuo, H, Park, J, Frangaj, A, Ye, J, Lu, G, Manning, J.J, Asher, W.B, Lu, Z, Hu, G, Wang, L, Mendez, J, Eng, E, Zhang, Z, Lin, X, Grasucci, R, Hendrickson, W.A, Clarke, O.B, Javitch, J.A, Conigrave, A.D, Fan, Q.R. | Deposit date: | 2024-03-07 | Release date: | 2024-04-17 | Last modified: | 2024-05-22 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | Promiscuous G-protein activation by the calcium-sensing receptor. Nature, 629, 2024
|
|
8VXC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8vxc by Molmil](/molmil-images/mine/8vxc) | |
4X04
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4x04 by Molmil](/molmil-images/mine/4x04) | CRYSTAL STRUCTURE OF A TRAP PERIPLASMIC SOLUTE BINDING PROTEIN FROM CITROBACTER KOSERI (CKO_04899, TARGET EFI-510094) WITH BOUND D-glucuronate | Descriptor: | CHLORIDE ION, MAGNESIUM ION, beta-D-glucopyranuronic acid, ... | Authors: | Yadava, U, Vetting, M.W, Al Obaidi, N.F, Toro, R, Morisco, L.L, Benach, J, Wasserman, S.R, Attonito, J.D, Scott Glenn, A, Chamala, S, Chowdhury, S, Lafleur, J, Love, J, Seidel, R.D, Whalen, K.L, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2014-11-20 | Release date: | 2014-12-10 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | CRYSTAL STRUCTURE OF A TRAP PERIPLASMIC SOLUTE BINDING PROTEIN FROM CITROBACTER KOSERI (CKO_04899, TARGET EFI-510094) WITH BOUND D-glucuronate To be published
|
|
8V10
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8v10 by Molmil](/molmil-images/mine/8v10) | |
9AZI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 9azi by Molmil](/molmil-images/mine/9azi) | |
8UZB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8uzb by Molmil](/molmil-images/mine/8uzb) | Cryo-EM structure of iGeoCas9 in complex with sgRNA and target DNA | Descriptor: | CRISPR-associated endonuclease Cas9, Non-target strand DNA, RNA (107-MER), ... | Authors: | Eggers, A.R, Soczek, K.M, Tuck, O.T, Doudna, J.A. | Deposit date: | 2023-11-14 | Release date: | 2024-05-29 | Last modified: | 2024-07-03 | Method: | ELECTRON MICROSCOPY (2.63 Å) | Cite: | Rapid DNA unwinding accelerates genome editing by engineered CRISPR-Cas9. Cell, 187, 2024
|
|
8VV3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8vv3 by Molmil](/molmil-images/mine/8vv3) | |