6U67
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6u67 by Molmil](/molmil-images/mine/6u67) | Mcl-1 bound to compound 24 | Descriptor: | 2-({[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonyl}amino)-5-{[3-oxo-3-(phenylamino)propyl]sulfanyl}benzoic acid, BIPHENYL, Induced myeloid leukemia cell differentiation protein Mcl-1 | Authors: | Stuckey, J.A. | Deposit date: | 2019-08-29 | Release date: | 2020-03-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Discovery and Characterization of 2,5-Substituted Benzoic Acid Dual Inhibitors of the Anti-apoptotic Mcl-1 and Bfl-1 Proteins. J.Med.Chem., 63, 2020
|
|
8DXJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8dxj by Molmil](/molmil-images/mine/8dxj) | HIV-1 reverse transcriptase/rilpivirine with bound fragment 1-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine at the NNRTI adjacent site | Descriptor: | 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, ... | Authors: | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | Deposit date: | 2022-08-02 | Release date: | 2023-05-31 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening. J.Med.Chem., 66, 2023
|
|
6U7G
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6u7g by Molmil](/molmil-images/mine/6u7g) | HCoV-229E RBD Class V in complex with human APN | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Aminopeptidase N, ... | Authors: | Tomlinson, A, Li, Z, Rini, J.M. | Deposit date: | 2019-09-02 | Release date: | 2019-11-13 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | The human coronavirus HCoV-229E S-protein structure and receptor binding. Elife, 8, 2019
|
|
6QZ7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6qz7 by Molmil](/molmil-images/mine/6qz7) | Structure of MBP-Mcl-1 in complex with compound 8b | Descriptor: | (2~{R})-2-[[6-ethyl-5-(1~{H}-indol-4-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, SODIUM ION, ... | Authors: | Dokurno, P, Szlavik, Z, Ondi, L, Csekei, M, Paczal, A, Szabo, Z.B, Radics, G, Murray, J, Davidson, J, Chen, I, Davis, B, Hubbard, R.E, Pedder, C, Surgenor, A.E, Smith, J, Robertson, A, LeToumelin-Braizat, G, Cauquil, N, Zarka, M, Demarles, D, Perron-Sierra, F, Geneste, O, Kotschy, A. | Deposit date: | 2019-03-11 | Release date: | 2019-08-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure-Guided Discovery of a Selective Mcl-1 Inhibitor with Cellular Activity. J.Med.Chem., 62, 2019
|
|
6QZB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6qzb by Molmil](/molmil-images/mine/6qzb) | Structure of Mcl-1 in complex with compound 8d | Descriptor: | (2~{R})-2-[[6-ethyl-5-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | Authors: | Dokurno, P, Szlavik, Z, Ondi, L, Csekei, M, Paczal, A, Szabo, Z.B, Radics, G, Murray, J, Davidson, J, Chen, I, Davis, B, Hubbard, R.E, Pedder, C, Surgenor, A.E, Smith, J, Robertson, A, LeToumelin-Braizat, G, Cauquil, N, Zarka, M, Demarles, D, Perron-Sierra, F, Geneste, O, Kotschy, A. | Deposit date: | 2019-03-11 | Release date: | 2019-08-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-Guided Discovery of a Selective Mcl-1 Inhibitor with Cellular Activity. J.Med.Chem., 62, 2019
|
|
8DUL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8dul by Molmil](/molmil-images/mine/8dul) | Cryo-EM Structure of Antibody SKT05 in complex with Western Equine Encephalitis Virus spike (local refinement from VLP particles) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Antibody Fab SKT05 heavy chain, ... | Authors: | Cerutti, G, Verardi, R, Roederer, M, Shapiro, L. | Deposit date: | 2022-07-27 | Release date: | 2023-07-05 | Method: | ELECTRON MICROSCOPY (4.17 Å) | Cite: | Vaccine elicitation and structural basis for antibody protection against alphaviruses. Cell, 186, 2023
|
|
2LMS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2lms by Molmil](/molmil-images/mine/2lms) | A single GalNAc residue on Threonine-106 modifies the dynamics and the structure of Interferon alpha-2a around the glycosylation site | Descriptor: | 2-acetamido-2-deoxy-alpha-D-galactopyranose, Interferon alpha-2 | Authors: | Ghasriani, H, Belcourt, P.J.F, Sauve, S, Hodgson, D.J, Gingras, G, Brochu, D, Gilbert, M, Aubin, Y. | Deposit date: | 2011-12-12 | Release date: | 2012-12-05 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | A single N-acetylgalactosamine residue at threonine 106 modifies the dynamics and structure of interferon alpha2a around the glycosylation site. J.Biol.Chem., 288, 2013
|
|
6QXJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6qxj by Molmil](/molmil-images/mine/6qxj) | Structure of MBP-Mcl-1 in complex with compound 6a | Descriptor: | (2~{R})-2-[[6-ethyl-5-(1~{H}-indol-5-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid, Maltose-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, SODIUM ION, ... | Authors: | Dokurno, P, Szlavik, Z, Ondi, L, Csekei, M, Paczal, A, Szabo, Z.B, Radics, G, Murray, J, Davidson, J, Chen, I, Davis, B, Hubbard, R.E, Pedder, C, Surgenor, A.E, Smith, J, Robertson, A, LeToumelin-Braizat, G, Cauquil, N, Zarka, M, Demarles, D, Perron-Sierra, F, Geneste, O, Kotschy, A. | Deposit date: | 2019-03-07 | Release date: | 2019-08-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure-Guided Discovery of a Selective Mcl-1 Inhibitor with Cellular Activity. J.Med.Chem., 62, 2019
|
|
6UDX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6udx by Molmil](/molmil-images/mine/6udx) | X-ray co-crystal structure of compound 7 with Mcl-1 | Descriptor: | (2R)-[(3S)-6'-chloro-5-(cyclobutylmethyl)-3',4,4',5-tetrahydro-2H,2'H-spiro[1,5-benzoxazepine-3,1'-naphthalen]-7-yl](hydroxy)acetic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | Authors: | Huang, X. | Deposit date: | 2019-09-19 | Release date: | 2019-12-11 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Discovery and in Vivo Evaluation of Macrocyclic Mcl-1 Inhibitors Featuring an alpha-Hydroxy Phenylacetic Acid Pharmacophore or Bioisostere. J.Med.Chem., 62, 2019
|
|
6QZC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6qzc by Molmil](/molmil-images/mine/6qzc) | HLA-DR1 with the QAR Peptide | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | Authors: | Greenshields-Watson, A, Rizkallah, P.J. | Deposit date: | 2019-03-11 | Release date: | 2020-07-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | CD4+T Cells Recognize Conserved Influenza A Epitopes through Shared Patterns of V-Gene Usage and Complementary Biochemical Features. Cell Rep, 32, 2020
|
|
6U7F
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6u7f by Molmil](/molmil-images/mine/6u7f) | HCoV-229E RBD Class IV in complex with human APN | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Aminopeptidase N, ... | Authors: | Tomlinson, A.C.A, Li, Z, Rini, J.M. | Deposit date: | 2019-09-02 | Release date: | 2019-11-13 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | The human coronavirus HCoV-229E S-protein structure and receptor binding. Elife, 8, 2019
|
|
2LAY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2lay by Molmil](/molmil-images/mine/2lay) | Structure of the first WW domain of human YAP in complex with a phosphorylated human Smad1 derived peptide | Descriptor: | Mothers against decapentaplegic homolog 1, Yorkie homolog | Authors: | Macias, M.J, Aragon, E, Goerner, N, Zaromytidou, A, Xi, Q, Escobedo, A, Massague, J. | Deposit date: | 2011-03-22 | Release date: | 2011-07-06 | Last modified: | 2011-07-13 | Method: | SOLUTION NMR | Cite: | A Smad action turnover switch operated by WW domain readers of a phosphoserine code. Genes Dev., 25, 2011
|
|
2L38
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2l38 by Molmil](/molmil-images/mine/2l38) | R29Q Sticholysin II mutant | Descriptor: | Sticholysin-2 | Authors: | Castrillo, I, Alegre-Cebollada, J, Martinez-del-Pozo, A, Gavilanes, J, Bruix, M. | Deposit date: | 2010-09-10 | Release date: | 2010-09-22 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | NMR Structure of StnIIR29Q, a defective lipid binding mutant of the sea anemone actinoporin Sticholysin II To be Published
|
|
8EEU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8eeu by Molmil](/molmil-images/mine/8eeu) | Venezuelan equine encephalitis virus-like particle in complex with Fab SKT05 | Descriptor: | Coat protein, Fab SKT05 heavy chain, Fab SKT05 light chain | Authors: | Tsybovsky, Y, Pletnev, S, Verardi, R, Roederer, M, Kwong, P.D. | Deposit date: | 2022-09-07 | Release date: | 2023-07-19 | Method: | ELECTRON MICROSCOPY (3.5 Å) | Cite: | Vaccine elicitation and structural basis for antibody protection against alphaviruses. Cell, 186, 2023
|
|
8EEV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8eev by Molmil](/molmil-images/mine/8eev) | Venezuelan equine encephalitis virus-like particle in complex with Fab SKT-20 | Descriptor: | Coat protein, Fab SKT20 heavy chain, Fab SKT20 light chain | Authors: | Tsybovsky, Y, Pletnev, S, Verardi, R, Roederer, M, Kwong, P.D. | Deposit date: | 2022-09-07 | Release date: | 2023-07-19 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | Vaccine elicitation and structural basis for antibody protection against alphaviruses. Cell, 186, 2023
|
|
4AIU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4aiu by Molmil](/molmil-images/mine/4aiu) | A complex structure of BtGH84 | Descriptor: | (3AR,5R,6S,7R,7AR)-2,5-BIS(HYDROXYMETHYL)-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D][1,3]OXAZOLE-6,7-DIOL, CALCIUM ION, O-GLCNACASE BT_4395 | Authors: | He, Y, Davies, G.J. | Deposit date: | 2012-02-13 | Release date: | 2012-06-20 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Metabolism of Vertebrate Amino Sugars with N-Glycolyl Groups: Intracellular Beta-O-Linked N-Glycolylglucosamine (Glcngc), Udp-Glcngc, and the Biochemical and Structural Rationale for the Substrate Tolerance of Beta-O-Linked Beta-N-Acetylglucosaminidase. J.Biol.Chem., 287, 2012
|
|
6R1R
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6r1r by Molmil](/molmil-images/mine/6r1r) | RIBONUCLEOTIDE REDUCTASE E441D MUTANT R1 PROTEIN FROM ESCHERICHIA COLI | Descriptor: | RIBONUCLEOTIDE REDUCTASE R1 PROTEIN, RIBONUCLEOTIDE REDUCTASE R2 PROTEIN | Authors: | Eriksson, M, Eklund, H. | Deposit date: | 1997-09-17 | Release date: | 1998-03-18 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | A new mechanism-based radical intermediate in a mutant R1 protein affecting the catalytically essential Glu441 in Escherichia coli ribonucleotide reductase. J.Biol.Chem., 272, 1997
|
|
2L4J
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2l4j by Molmil](/molmil-images/mine/2l4j) | Yap ww2 | Descriptor: | Yes-associated protein 2 (YAP2) | Authors: | Webb, C, Upadhyay, A, Furutani-Seiki, M, Bagby, S. | Deposit date: | 2010-10-07 | Release date: | 2010-11-03 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | Structural Features and Ligand Binding Properties of Tandem WW Domains from YAP and TAZ, Nuclear Effectors of the Hippo Pathway. Biochemistry, 50, 2011
|
|
6UEL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6uel by Molmil](/molmil-images/mine/6uel) | CPS1 bound to allosteric inhibitor H3B-193 | Descriptor: | Carbamoyl-phosphate synthase [ammonia], mitochondrial, N~1~-[(4-fluorophenyl)methyl]-N~1~-methyl-N~4~-(4-methyl-1,3-thiazol-2-yl)piperidine-1,4-dicarboxamide, ... | Authors: | Larsen, N.A, Nguyen, T.V. | Deposit date: | 2019-09-21 | Release date: | 2020-03-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Small Molecule Inhibition of CPS1 Activity through an Allosteric Pocket. Cell Chem Biol, 27, 2020
|
|
2L92
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2l92 by Molmil](/molmil-images/mine/2l92) | |
8DSV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8dsv by Molmil](/molmil-images/mine/8dsv) | The structure of NicA2 in complex with N-methylmyosmine | Descriptor: | DI(HYDROXYETHYL)ETHER, DIHYDROFLAVINE-ADENINE DINUCLEOTIDE, FAD-dependent oxidoreductase, ... | Authors: | Wu, K, Dulchavsky, M, Li, J, Bardwell, J.C.A. | Deposit date: | 2022-07-22 | Release date: | 2023-07-26 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Directed evolution unlocks oxygen reactivity for a nicotine-degrading flavoenzyme. Nat.Chem.Biol., 19, 2023
|
|
8DQ8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8dq8 by Molmil](/molmil-images/mine/8dq8) | The structure of NicA2 variant F104L/A107T/S146I/G317D/H368R/L449V/N462S in complex with N-methylmyosmine | Descriptor: | (S)-3-(1-METHYLPYRROLIDIN-2-YL)PYRIDINE, 1,2-ETHANEDIOL, Amine oxidase, ... | Authors: | Wu, K, Dulchavsky, M, Li, J, Bardwell, J.C.A. | Deposit date: | 2022-07-18 | Release date: | 2023-07-26 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Directed evolution unlocks oxygen reactivity for a nicotine-degrading flavoenzyme. Nat.Chem.Biol., 19, 2023
|
|
6UJX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ujx by Molmil](/molmil-images/mine/6ujx) | HIV-1 wild-type reverse transcriptase-DNA complex with (-)-FTC-TP | Descriptor: | DNA primer, DNA template, MAGNESIUM ION, ... | Authors: | Lansdon, E.B. | Deposit date: | 2019-10-03 | Release date: | 2019-12-25 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.70451212 Å) | Cite: | Elucidating molecular interactions ofL-nucleotides with HIV-1 reverse transcriptase and mechanism of M184V-caused drug resistance. Commun Biol, 2, 2019
|
|
6R69
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6r69 by Molmil](/molmil-images/mine/6r69) | Improved map of the FliPQR complex that forms the core of the Salmonella type III secretion system export apparatus. | Descriptor: | Flagellar biosynthetic protein FliP, Flagellar biosynthetic protein FliQ, Flagellar biosynthetic protein FliR | Authors: | Johnson, S, Kuhlen, L, Abrusci, P, Lea, S.M. | Deposit date: | 2019-03-26 | Release date: | 2019-05-29 | Last modified: | 2024-05-15 | Method: | ELECTRON MICROSCOPY (3.65 Å) | Cite: | The Structure of an Injectisome Export Gate Demonstrates Conservation of Architecture in the Core Export Gate between Flagellar and Virulence Type III Secretion Systems. Mbio, 10, 2019
|
|
4AE0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ae0 by Molmil](/molmil-images/mine/4ae0) | |