7OCV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ocv by Molmil](/molmil-images/mine/7ocv) | Human TNKS1 in complex with 3-[4-(1-Hydroxy-1-methyl-ethyl)-phenyl]-6-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one | Descriptor: | 6-methyl-3-[4-(2-oxidanylpropan-2-yl)phenyl]-4~{H}-pyrrolo[1,2-a]pyrazin-1-one, ACETATE ION, Poly [ADP-ribose] polymerase, ... | Authors: | Musil, D, Lehmann, M, Buchstaller, H.-P. | Deposit date: | 2021-04-28 | Release date: | 2021-07-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.432 Å) | Cite: | Optimization of a Screening Hit toward M2912, an Oral Tankyrase Inhibitor with Antitumor Activity in Colorectal Cancer Models. J.Med.Chem., 64, 2021
|
|
7OJH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ojh by Molmil](/molmil-images/mine/7ojh) | ABCG2 topotecan turnover-1 state | Descriptor: | (S)-10-[(DIMETHYLAMINO)METHYL]-4-ETHYL-4,9-DIHYDROXY-1H-PYRANO[3',4':6,7]INOLIZINO[1,2-B]-QUINOLINE-3,14(4H,12H)-DIONE, ADENOSINE-5'-TRIPHOSPHATE, Broad substrate specificity ATP-binding cassette transporter ABCG2, ... | Authors: | Yu, Q, Ni, D, Kowal, J, Manolaridis, I, Jackson, S.M, Stahlberg, H, Locher, K.P. | Deposit date: | 2021-05-15 | Release date: | 2021-07-21 | Last modified: | 2021-07-28 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Structures of ABCG2 under turnover conditions reveal a key step in the drug transport mechanism. Nat Commun, 12, 2021
|
|
8VPE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8vpe by Molmil](/molmil-images/mine/8vpe) | UIC-10-BIF extension of UIC-1 | Descriptor: | ACETONITRILE, UIC-10-BIF | Authors: | Ganatra, P. | Deposit date: | 2024-01-16 | Release date: | 2024-08-07 | Method: | X-RAY DIFFRACTION (0.91 Å) | Cite: | Diverse Proteomimetic Frameworks via Rational Design of pi-Stacking Peptide Tectons To Be Published
|
|
8EYN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8eyn by Molmil](/molmil-images/mine/8eyn) | Crystal Structure of Human Mitochondrial NADP+ Malic Enzyme 3 in Apo Form | Descriptor: | CITRIC ACID, NADP-dependent malic enzyme, mitochondrial | Authors: | Shaffer, P.L, Grell, T.A.J, Mason, M, Thompson, A.A, Riley, D, Wagner, M.V, Steele, R, Ortiz-Meoz, R, Wadia, J, Sharma, S, Yu, X. | Deposit date: | 2022-10-28 | Release date: | 2023-02-08 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Integrative structural and functional analysis of human malic enzyme 3: A potential therapeutic target for pancreatic cancer. Heliyon, 8, 2022
|
|
3C3Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3c3z by Molmil](/molmil-images/mine/3c3z) | Crystal structure of HIV-1 subtype F DIS extended duplex RNA bound to ribostamycin | Descriptor: | HIV-1 subtype F genomic RNA, RIBOSTAMYCIN | Authors: | Freisz, S, Lang, K, Micura, R, Dumas, P, Ennifar, E. | Deposit date: | 2008-01-29 | Release date: | 2008-05-06 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Binding of aminoglycoside antibiotics to the duplex form of the HIV-1 genomic RNA dimerization initiation site. Angew.Chem.Int.Ed.Engl., 47, 2008
|
|
8VP7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8vp7 by Molmil](/molmil-images/mine/8vp7) | UIC-13-BIF-A4(Dab) extension of UIC-1 | Descriptor: | ACETONITRILE, UIC-13-BIF-A4(Dab) | Authors: | Ganatra, P. | Deposit date: | 2024-01-16 | Release date: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Diverse Proteomimetic Frameworks via Rational Design of pi-Stacking Peptide Tectons To Be Published
|
|
5MFE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5mfe by Molmil](/molmil-images/mine/5mfe) | Designed armadillo repeat protein YIIIM5AII in complex with (RR)4 peptide | Descriptor: | (RR)4, 1,2-ETHANEDIOL, CALCIUM ION, ... | Authors: | Hansen, S, Ernst, P, Reichen, C, Ewald, C, Mittl, P, Plueckthun, A. | Deposit date: | 2016-11-18 | Release date: | 2017-09-13 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Curvature of designed armadillo repeat proteins allows modular peptide binding. J. Struct. Biol., 201, 2018
|
|
8VSF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8vsf by Molmil](/molmil-images/mine/8vsf) | UIC-13-BPE extension of UIC-1 | Descriptor: | ACETONITRILE, UIC-13-BPE | Authors: | Ganatra, P. | Deposit date: | 2024-01-24 | Release date: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.11 Å) | Cite: | Diverse Proteomimetic Frameworks via Rational Design of pi-Stacking Peptide Tectons To Be Published
|
|
3BQR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3bqr by Molmil](/molmil-images/mine/3bqr) | Crystal structure of human death associated protein kinase 3 (DAPK3) in complex with an imidazo-pyridazine ligand | Descriptor: | 4-(6-{[(1R)-1-(hydroxymethyl)propyl]amino}imidazo[1,2-b]pyridazin-3-yl)benzoic acid, Death-associated protein kinase 3, GLYCEROL, ... | Authors: | Filippakopoulos, P, Rellos, P, Fedorov, O, Niesen, F, Pike, A.C.W, Pilka, E.S, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2007-12-20 | Release date: | 2008-02-26 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Crystal Structure of Human Death Associated Protein Kinase 3 (DAPK3) in Complex with an Imidazo-Pyridazine Ligand. To be Published
|
|
8VT8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8vt8 by Molmil](/molmil-images/mine/8vt8) | UIC-13-BIF-A4Dab NBD-Cl binding | Descriptor: | 4-chloro-7-nitrobenzofurazan, ACETONITRILE, UIC-13-BIF-A4Dab-NBD-Cl | Authors: | Ganatra, P. | Deposit date: | 2024-01-26 | Release date: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Diverse Proteomimetic Frameworks via Rational Design of pi-Stacking Peptide Tectons To Be Published
|
|
7O4Y
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7o4y by Molmil](/molmil-images/mine/7o4y) | |
7KMS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7kms by Molmil](/molmil-images/mine/7kms) | Cryo-EM structure of triple ACE2-bound SARS-CoV-2 trimer spike at pH 7.4 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme 2, ... | Authors: | Gorman, J, Kwong, P.D, Shapiro, L. | Deposit date: | 2020-11-03 | Release date: | 2020-12-09 | Last modified: | 2021-12-15 | Method: | ELECTRON MICROSCOPY (3.64 Å) | Cite: | Cryo-EM Structures of SARS-CoV-2 Spike without and with ACE2 Reveal a pH-Dependent Switch to Mediate Endosomal Positioning of Receptor-Binding Domains. Cell Host Microbe, 28, 2020
|
|
7YWH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ywh by Molmil](/molmil-images/mine/7ywh) | Six DNA Helix Bundle nanopore - State 1 | Descriptor: | DNA (50-MER) | Authors: | Javed, A, Ahmad, K, Lanphere, C, Coveney, P, Howorka, S, Orlova, E.V. | Deposit date: | 2022-02-14 | Release date: | 2023-05-24 | Last modified: | 2024-07-17 | Method: | ELECTRON MICROSCOPY (8 Å) | Cite: | Structure and dynamics of an archetypal DNA nanoarchitecture revealed via cryo-EM and molecular dynamics simulations. Nat Commun, 14, 2023
|
|
5JTF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5jtf by Molmil](/molmil-images/mine/5jtf) | Crystal structure of ArsN N-acetyltransferase from Pseudomonas putida KT2440 | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Putative Phosphinothricin N-acetyltransferase | Authors: | Venkadesh, S, Dheeman, D.S, Kandavelu, P, Rosen, B.P. | Deposit date: | 2016-05-09 | Release date: | 2017-05-17 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.156 Å) | Cite: | Arsinothricin, an arsenic-containing non-proteinogenic amino acid analog of glutamate, is a broad-spectrum antibiotic. Commun Biol, 2, 2019
|
|
6VU7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6vu7 by Molmil](/molmil-images/mine/6vu7) | Crystal structure of YbjN, a putative transcription regulator from E. coli | Descriptor: | CHLORIDE ION, YbjN protein | Authors: | Stogios, P.J, Evdokimova, E, Di Leo, R, Savchenko, A, Joachimiak, A, Satchell, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2020-02-14 | Release date: | 2020-03-11 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Crystal structure of YbjN, a putative transcription regulator from E. coli To Be Published
|
|
7SO0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7so0 by Molmil](/molmil-images/mine/7so0) | Crystal Structure of the Engineered Tick Evasin EVA-P974(F31A) Complexed to Human Chemokine CCL2 | Descriptor: | C-C motif chemokine 2, Evasin P974 | Authors: | Bhusal, R.P, Devkota, S.R, Aryal, P, Wilce, M.C.J, Stone, M.J. | Deposit date: | 2021-10-28 | Release date: | 2022-03-16 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Structure-guided engineering of tick evasins for targeting chemokines in inflammatory diseases. Proc.Natl.Acad.Sci.USA, 119, 2022
|
|
5MFL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5mfl by Molmil](/molmil-images/mine/5mfl) | Designed armadillo repeat protein (KR)5_GS10_YIIIM6AII | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, (KR)5_GS10_YIIIM6AII, 1,2-ETHANEDIOL, ... | Authors: | Hansen, S, Ernst, P, Reichen, C, Ewald, C, Mittl, P, Plueckthun, A. | Deposit date: | 2016-11-18 | Release date: | 2017-09-13 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Curvature of designed armadillo repeat proteins allows modular peptide binding. J. Struct. Biol., 201, 2018
|
|
8F2L
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8f2l by Molmil](/molmil-images/mine/8f2l) | |
5MFW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5mfw by Molmil](/molmil-images/mine/5mfw) | Crystal structure of the GluK1 ligand-binding domain in complex with kainate and BPAM-121 at 2.10 A resolution | Descriptor: | 3-(CARBOXYMETHYL)-4-ISOPROPENYLPROLINE, 7-chloro-4-(2-fluoroethyl)-2,3-dihydro-1,2,4-benzothiadiazine 1,1-dioxide, ACETATE ION, ... | Authors: | Larsen, A.P, Frydenvang, K, Kastrup, J.S. | Deposit date: | 2016-11-18 | Release date: | 2017-04-12 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Identification and Structure-Function Study of Positive Allosteric Modulators of Kainate Receptors. Mol. Pharmacol., 91, 2017
|
|
5MG0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5mg0 by Molmil](/molmil-images/mine/5mg0) | Structure of PAS-GAF fragment of Deinococcus phytochrome by serial femtosecond crystallography | Descriptor: | 1,2-ETHANEDIOL, 3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-1-ium -2-ylidene]methyl]-5-[(Z)-[(3E)-3-ethylidene-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3- yl]propanoic acid, Bacteriophytochrome, ... | Authors: | Burgie, E.S, Fuller, F.D, Gul, S, Miller, M.D, Young, I.D, Brewster, A.S, Clinger, J, Aller, P, Braeuer, P, Hutchison, C, Alonso-Mori, R, Kern, J, Yachandra, V.K, Yano, J, Sauter, N.K, Phillips Jr, G.N, Vierstra, R.D, Orville, A.M. | Deposit date: | 2016-11-20 | Release date: | 2017-02-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Drop-on-demand sample delivery for studying biocatalysts in action at X-ray free-electron lasers. Nat. Methods, 14, 2017
|
|
7KMZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7kmz by Molmil](/molmil-images/mine/7kmz) | Cryo-EM structure of double ACE2-bound SARS-CoV-2 trimer Spike at pH 7.4 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme 2, ... | Authors: | Gorman, J, Kwong, P.D, Shapiro, L. | Deposit date: | 2020-11-03 | Release date: | 2020-12-09 | Last modified: | 2021-12-15 | Method: | ELECTRON MICROSCOPY (3.62 Å) | Cite: | Cryo-EM Structures of SARS-CoV-2 Spike without and with ACE2 Reveal a pH-Dependent Switch to Mediate Endosomal Positioning of Receptor-Binding Domains. Cell Host Microbe, 28, 2020
|
|
8TXH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8txh by Molmil](/molmil-images/mine/8txh) | Crystal structure of KRAS G12D in complex with GDP and compound 14 | Descriptor: | (4P)-2-amino-4-{4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}-6-(trifluoromethyl)quinazolin-7-yl}-7-fluoro-1-benzothiophene-3-carbonitrile, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Chen, P, Irimia, A, Yang, Z. | Deposit date: | 2023-08-23 | Release date: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Structure-Based Design and Synthesis of Potent and Selective KRAS G12D Inhibitors. Acs Med.Chem.Lett., 14, 2023
|
|
8TXE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8txe by Molmil](/molmil-images/mine/8txe) | Crystal structure of KRAS G12D in complex with GDP and compound 5 | Descriptor: | (6M)-6-(6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Chen, P, Irimia, A, Yang, Z. | Deposit date: | 2023-08-23 | Release date: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Structure-Based Design and Synthesis of Potent and Selective KRAS G12D Inhibitors. Acs Med.Chem.Lett., 14, 2023
|
|
3BKI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3bki by Molmil](/molmil-images/mine/3bki) | Crystal Structure of the GluR2 ligand binding core (S1S2J) in complex with FQX at 1.87 Angstroms | Descriptor: | Glutamate receptor 2, [1,2,5]oxadiazolo[3,4-g]quinoxaline-6,7(5H,8H)-dione 1-oxide | Authors: | Cruz, L, Estebanez-Perpina, E, Pfaff, S, Borngraeber, S, Bao, N, Fletterick, R, England, P. | Deposit date: | 2007-12-06 | Release date: | 2008-09-16 | Last modified: | 2019-09-04 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | 6-Azido-7-nitro-1,4-dihydroquinoxaline-2,3-dione (ANQX) forms an irreversible bond to the active site of the GluR2 AMPA receptor. J.Med.Chem., 51, 2008
|
|
5C0Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5c0z by Molmil](/molmil-images/mine/5c0z) | The structure of oxidized rat cytochrome c at 1.13 angstroms resolution | Descriptor: | Cytochrome c, somatic, HEME C, ... | Authors: | Edwards, B.F.P, Mahapatra, G, Vaishnav, A.A, Brunzelle, J.S, Huttemann, M. | Deposit date: | 2015-06-12 | Release date: | 2016-09-21 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.1236 Å) | Cite: | Serine-47 phosphorylation of cytochromecin the mammalian brain regulates cytochromecoxidase and caspase-3 activity. Faseb J., 2019
|
|