8E5W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8e5w by Molmil](/molmil-images/mine/8e5w) | Crystal structure of dehydroalanine Hip1 | Descriptor: | DI(HYDROXYETHYL)ETHER, PALMITIC ACID, Protease, ... | Authors: | Goldfarb, N.E, Brooks, C.L, Ostrov, D.A. | Deposit date: | 2022-08-22 | Release date: | 2022-12-07 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | 2.1 angstrom crystal structure of the Mycobacterium tuberculosis serine hydrolase, Hip1, in its anhydro-form (Anhydrohip1). Biochem.Biophys.Res.Commun., 630, 2022
|
|
6OK8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ok8 by Molmil](/molmil-images/mine/6ok8) | Crystal structure of Staphylococcal nuclease variant Delta+PHS K127L at cryogenic temperature | Descriptor: | CALCIUM ION, THYMIDINE-3',5'-DIPHOSPHATE, Thermonuclease | Authors: | Jeliazkov, J.R, Robinson, A.C, Berger, J.M, Garcia-Moreno E, B, Gray, J.G. | Deposit date: | 2019-04-12 | Release date: | 2019-05-08 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Toward the computational design of protein crystals with improved resolution. Acta Crystallogr D Struct Biol, 75, 2019
|
|
8EBO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8ebo by Molmil](/molmil-images/mine/8ebo) | Homopurine parallel G-quadruplex from human chromosome 7 stabilized by K+ ions | Descriptor: | COBALT (III) ION, DNA (5'-D(*GP*AP*GP*GP*GP*AP*GP*GP*GP*AP*GP*GP*GP*AP*AP*AP*AP*GP*GP*GP*GP*A)-3'), N-METHYLMESOPORPHYRIN, ... | Authors: | Chen, E.V, Yatsunyk, L.A. | Deposit date: | 2022-08-31 | Release date: | 2022-12-28 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Homopurine guanine-rich sequences in complex with N-methyl mesoporphyrin IX form parallel G-quadruplex dimers and display a unique symmetry tetrad. Bioorg.Med.Chem., 77, 2022
|
|
8G69
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8g69 by Molmil](/molmil-images/mine/8g69) | Wildtype PTP1b in complex with DES5743 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-(5-ethyl-3-methyl-1H-pyrazol-1-yl)aniline, MAGNESIUM ION, ... | Authors: | Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E. | Deposit date: | 2023-02-14 | Release date: | 2023-04-26 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography. J.Chem.Inf.Model., 63, 2023
|
|
8G67
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8g67 by Molmil](/molmil-images/mine/8g67) | Wildtype PTP1b in complex with DES4884 | Descriptor: | 6-methyl-4-(piperazin-1-yl)-2-(trifluoromethyl)quinoline, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | Authors: | Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E. | Deposit date: | 2023-02-14 | Release date: | 2023-04-26 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography. J.Chem.Inf.Model., 63, 2023
|
|
5L7D
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5l7d by Molmil](/molmil-images/mine/5l7d) | Structure of human Smoothened in complex with cholesterol | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL, SODIUM ION, ... | Authors: | Byrne, E.F.X, Sircar, R, Miller, P.S, Hedger, G, Luchetti, G, Nachtergaele, S, Tully, M.D, Mydock-McGrane, L, Covey, D.F, Rambo, R.P, Sansom, M.S.P, Newstead, S, Rohatgi, R, Siebold, C. | Deposit date: | 2016-06-03 | Release date: | 2016-07-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structural basis of Smoothened regulation by its extracellular domains. Nature, 535, 2016
|
|
8G6A
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8g6a by Molmil](/molmil-images/mine/8g6a) | Wildtype PTP1b in complex with DES6016 | Descriptor: | DIMETHYL SULFOXIDE, MAGNESIUM ION, TRIETHYLENE GLYCOL, ... | Authors: | Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E. | Deposit date: | 2023-02-14 | Release date: | 2023-04-26 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography. J.Chem.Inf.Model., 63, 2023
|
|
6ODJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6odj by Molmil](/molmil-images/mine/6odj) | PolyAla Model of the PRC from the Type 4 Secretion System of H. pylori | Descriptor: | PolyAla Model of PRC from H.pylori | Authors: | Chung, J.M, Sheedlo, M.J, Campbell, A, Sawhney, N, Frick-Cheng, A.E, Lacy, D.B, Cover, T.L, Ohi, M.D. | Deposit date: | 2019-03-26 | Release date: | 2019-07-03 | Last modified: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (3.5 Å) | Cite: | Structure of the Helicobacter pylori Cag type IV secretion system. Elife, 8, 2019
|
|
5DQO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5dqo by Molmil](/molmil-images/mine/5dqo) | |
8G68
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8g68 by Molmil](/molmil-images/mine/8g68) | Wildtype PTP1b in complex with DES5742 | Descriptor: | 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline, Tyrosine-protein phosphatase non-receptor type 1 | Authors: | Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E. | Deposit date: | 2023-02-14 | Release date: | 2023-04-26 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography. J.Chem.Inf.Model., 63, 2023
|
|
8G65
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8g65 by Molmil](/molmil-images/mine/8g65) | Wildtype PTP1b in complex with DES4799 | Descriptor: | 4-(3,5-dimethyl-1H-pyrazol-1-yl)aniline, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E. | Deposit date: | 2023-02-14 | Release date: | 2023-04-26 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography. J.Chem.Inf.Model., 63, 2023
|
|
6MAX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6max by Molmil](/molmil-images/mine/6max) | |
6LPJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6lpj by Molmil](/molmil-images/mine/6lpj) | A2AR crystallized in EROCOC17+4, LCP-SFX at 277 K | Descriptor: | 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol, Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, CHOLESTEROL, ... | Authors: | Ihara, K, Hato, M, Nakane, T, Yamashita, K, Kimura-Someya, T, Hosaka, T, Ishizuka-Katsura, Y, Tanaka, R, Tanaka, T, Sugahara, M, Hirata, K, Yamamoto, M, Nureki, O, Tono, K, Nango, E, Iwata, S, Shirouzu, M. | Deposit date: | 2020-01-10 | Release date: | 2020-11-25 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Isoprenoid-chained lipid EROCOC 17+4 : a new matrix for membrane protein crystallization and a crystal delivery medium in serial femtosecond crystallography. Sci Rep, 10, 2020
|
|
6OEG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6oeg by Molmil](/molmil-images/mine/6oeg) | Structure of CagX from a cryo-EM reconstruction of a T4SS | Descriptor: | Type IV secretion system apparatus protein CagX | Authors: | Chung, J.M, Sheedlo, M.J, Campbell, A, Sawhney, N, Frick-Cheng, A.E, Lacy, D.B, Cover, T.L, Ohi, M.D. | Deposit date: | 2019-03-27 | Release date: | 2019-07-03 | Last modified: | 2024-03-13 | Method: | ELECTRON MICROSCOPY (3.8 Å) | Cite: | Structure of the Helicobacter pylori Cag type IV secretion system. Elife, 8, 2019
|
|
6OEY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6oey by Molmil](/molmil-images/mine/6oey) | Crystal structure of Trypanothione Reductase from Trypanosoma brucei in complex with inhibitor (+)-5-{5-[1-(Pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1-{[(2S)-pyrrolidin-2-yl]methyl}-1H-indole | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1-{[(2S)-pyrrolidin-2-yl]methyl}-1H-indole, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Halgas, O, De Gasparo, R, Harangozo, D, Krauth-Siegel, R.L, Diederich, F, Pai, E.F. | Deposit date: | 2019-03-28 | Release date: | 2019-07-31 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Targeting a Large Active Site: Structure-Based Design of Nanomolar Inhibitors of Trypanosoma brucei Trypanothione Reductase. Chemistry, 25, 2019
|
|
6OMF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6omf by Molmil](/molmil-images/mine/6omf) | CryoEM structure of SigmaS-transcription initiation complex with activator Crl | Descriptor: | DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, DNA-directed RNA polymerase subunit beta', ... | Authors: | Jaramillo Cartagena, A, Darst, S.A, Campbell, E.A. | Deposit date: | 2019-04-18 | Release date: | 2019-08-28 | Last modified: | 2024-03-13 | Method: | ELECTRON MICROSCOPY (3.26 Å) | Cite: | Structural basis for transcription activation by Crl through tethering of sigmaSand RNA polymerase. Proc.Natl.Acad.Sci.USA, 116, 2019
|
|
6ONT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ont by Molmil](/molmil-images/mine/6ont) | Structure of the Francisella response regulator 1452 receiver domain | Descriptor: | CALCIUM ION, CHLORIDE ION, SODIUM ION, ... | Authors: | Milton, M.E, Cavanagh, J. | Deposit date: | 2019-04-22 | Release date: | 2020-03-25 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.803 Å) | Cite: | Francisella novicidaTwo-Component System Response Regulator BfpR Modulates iglC Gene Expression, Antimicrobial Peptide Resistance, and Biofilm Production. Front Cell Infect Microbiol, 10, 2020
|
|
6OOT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6oot by Molmil](/molmil-images/mine/6oot) | HIV-1 Protease NL4-3 L89V, L90M Mutant in complex with darunavir | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, NL4-3 PROTEASE, SULFATE ION | Authors: | Henes, M, Kosovrasti, K, Lockbaum, G.J, Leidner, F, Nachum, G.S, Nalivaika, E.A, Bolon, D.N.A, KurtYilmaz, N, Schiffer, C.A, Whitfield, T.W. | Deposit date: | 2019-04-23 | Release date: | 2019-08-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.822 Å) | Cite: | Molecular Determinants of Epistasis in HIV-1 Protease: Elucidating the Interdependence of L89V and L90M Mutations in Resistance. Biochemistry, 58, 2019
|
|
7PCQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7pcq by Molmil](/molmil-images/mine/7pcq) | Human carboxyhemoglobin bound to Staphylococcus aureus hemophore IsdB - 1:1 complex | Descriptor: | Hemoglobin subunit alpha, Hemoglobin subunit beta, Iron-regulated surface determinant protein B, ... | Authors: | De Bei, O, Gianquinto, E, Chirgadze, D.Y, Hardwick, S.W, Spyrakis, F, Luisi, B.F, Campanini, B. | Deposit date: | 2021-08-03 | Release date: | 2022-04-13 | Last modified: | 2024-07-17 | Method: | ELECTRON MICROSCOPY (3.62 Å) | Cite: | Cryo-EM structures of staphylococcal IsdB bound to human hemoglobin reveal the process of heme extraction. Proc.Natl.Acad.Sci.USA, 119, 2022
|
|
6M2V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6m2v by Molmil](/molmil-images/mine/6m2v) | Crystal structure of UHRF1 SRA complexed with fully-mCHG DNA. | Descriptor: | DNA (5'-D(*TP*CP*AP*CP*GP*(5CM)P*TP*GP*CP*GP*TP*GP*A)-3'), E3 ubiquitin-protein ligase UHRF1 | Authors: | Abhishek, S, Nakarakanti, N.K, Deeksha, W, Rajakumara, E. | Deposit date: | 2020-03-01 | Release date: | 2021-01-13 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Mechanistic insights into recognition of symmetric methylated cytosines in CpG and non-CpG DNA by UHRF1 SRA. Int.J.Biol.Macromol., 170, 2021
|
|
6LP1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6lp1 by Molmil](/molmil-images/mine/6lp1) | Crystal structure of acetate:succinate CoA transferase (ASCT) from Trypanosoma brucei. | Descriptor: | CALCIUM ION, GLYCEROL, Succinyl-CoA:3-ketoacid-coenzyme A transferase | Authors: | Mochizuki, K, Inaoka, D.K, Shiba, T, Fukuda, K, Kurasawa, H, Mazet, M, Millerioux, Y, Bringaud, F, Boshart, M, Balogun, E.O, Harada, S, Hirayama, K, Kita, K. | Deposit date: | 2020-01-08 | Release date: | 2020-10-07 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | The ASCT/SCS cycle fuels mitochondrial ATP and acetate production in Trypanosoma brucei. Biochim Biophys Acta Bioenerg, 1861, 2020
|
|
6OKC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6okc by Molmil](/molmil-images/mine/6okc) | Crosslinked Crystal Structure of Type II Fatty Acid Synthase Ketosynthase, FabB, and C12-crypto Acyl Carrier Protein, AcpP | Descriptor: | 3-oxoacyl-[acyl-carrier-protein] synthase 1, Acyl carrier protein, N-[2-(dodecanoylamino)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide | Authors: | Mindrebo, J.T, Kim, W.E, Bartholow, T.G, Chen, A, Davis, T.D, La Clair, J, Burkart, M.D, Noel, J.P. | Deposit date: | 2019-04-12 | Release date: | 2020-04-15 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Gating mechanism of elongating beta-ketoacyl-ACP synthases. Nat Commun, 11, 2020
|
|
4UZY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4uzy by Molmil](/molmil-images/mine/4uzy) | Crystal structure of the Chlamydomonas IFT70 and IFT52 complex | Descriptor: | CITRATE ANION, FLAGELLAR ASSOCIATED PROTEIN, INTRAFLAGELLAR TRANSPORT PROTEIN IFT52, ... | Authors: | Taschner, M, Lorentzen, E. | Deposit date: | 2014-09-09 | Release date: | 2014-11-05 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.477 Å) | Cite: | Crystal Structures of Ift70/52 and Ift52/46 Provide Insight Into Intraflagellar Transport B Core Complex Assembly. J.Cell Biol., 207, 2014
|
|
6OKG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6okg by Molmil](/molmil-images/mine/6okg) | Crosslinked Crystal Structure of Type II Fatty Acid Synthase Ketosynthase, FabF, and C16-crypto Acyl Carrier Protein, AcpP | Descriptor: | 3-oxoacyl-[acyl-carrier-protein] synthase 2, Acyl carrier protein, N-[2-(hexadecanoylamino)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide, ... | Authors: | Mindrebo, J.T, Kim, W.E, Bartholow, T.G, Chen, A, Davis, T.D, La Clair, J, Burkart, M.D, Noel, J.P. | Deposit date: | 2019-04-12 | Release date: | 2020-04-22 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Gating mechanism of elongating beta-ketoacyl-ACP synthases. Nat Commun, 11, 2020
|
|
5DWI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5dwi by Molmil](/molmil-images/mine/5dwi) | Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with a Resorcinyl 2-Chloro-substituted Diaryl-imine analog 4-[(E)-[(2-chlorophenyl)imino](4-hydroxyphenyl)methyl]benzene-1,3-diol | Descriptor: | 4-[(E)-[(2-chlorophenyl)imino](4-hydroxyphenyl)methyl]benzene-1,3-diol, Estrogen receptor, Nuclear receptor coactivator 2 | Authors: | Nwachukwu, J.C, Wright, N.J, Srinivasan, S, Zheng, Y, Wang, S, Min, J, Dong, C, Liao, Z, Cavett, V, Nowak, J, Houtman, R, Carlson, K.E, Josan, J.S, Elemento, O, Katzenellenbogen, J.A, Zhou, H.B, Nettles, K.W. | Deposit date: | 2015-09-22 | Release date: | 2016-05-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.43 Å) | Cite: | Predictive features of ligand-specific signaling through the estrogen receptor. Mol.Syst.Biol., 12, 2016
|
|