7YJC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7yjc by Molmil](/molmil-images/mine/7yjc) | Crystal structure of Human HPSE1 in complex with inhibitor | Descriptor: | (5~{S},6~{R},7~{S},8~{S})-6,7,8-tris(oxidanyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-5-carboxylic acid, Heparanase 50 kDa subunit, Heparanase 8 kDa subunit | Authors: | Mima, M, Fujimoto, N, Imai, Y. | Deposit date: | 2022-07-19 | Release date: | 2022-12-07 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Lead identification of novel tetrahydroimidazo[1,2-a]pyridine-5-carboxylic acid derivative as a potent heparanase-1 inhibitor. Bioorg.Med.Chem.Lett., 79, 2022
|
|
7VGU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7vgu by Molmil](/molmil-images/mine/7vgu) | Time-resolved serial femtosecond crystallography structure of light-driven chloride ion-pumping rhodopsin, NM-R3 : structure obtained 1 msec after photoexcitation with bromide ion | Descriptor: | BROMIDE ION, Chloride pumping rhodopsin, DECANE, ... | Authors: | Hosaka, T, Nango, E, Nakane, T, Luo, F, Kimura-Someya, T, Shirouzu, M. | Deposit date: | 2021-09-18 | Release date: | 2022-02-16 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Conformational alterations in unidirectional ion transport of a light-driven chloride pump revealed using X-ray free electron lasers. Proc.Natl.Acad.Sci.USA, 119, 2022
|
|
7VGT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7vgt by Molmil](/molmil-images/mine/7vgt) | Time-resolved serial femtosecond crystallography structure of light-driven chloride ion-pumping rhodopsin, NM-R3: resting state structure with bromide ion | Descriptor: | BROMIDE ION, Chloride pumping rhodopsin, DECANE, ... | Authors: | Hosaka, T, Nango, E, Nakane, T, Luo, F, Kimura-Someya, T, Shirouzu, M. | Deposit date: | 2021-09-18 | Release date: | 2022-02-16 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Conformational alterations in unidirectional ion transport of a light-driven chloride pump revealed using X-ray free electron lasers. Proc.Natl.Acad.Sci.USA, 119, 2022
|
|
8TNF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8tnf by Molmil](/molmil-images/mine/8tnf) | |
7VGV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7vgv by Molmil](/molmil-images/mine/7vgv) | Anion free form of light-driven chloride ion-pumping rhodopsin, NM-R3, structure determined by serial femtosecond crystallography at SACLA | Descriptor: | CHLORIDE ION, Chloride pumping rhodopsin, HEXADECANE, ... | Authors: | Hosaka, T, Nango, E, Nakane, T, Luo, F, Kimura-Someya, T, Shirouzu, M. | Deposit date: | 2021-09-18 | Release date: | 2022-02-16 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Conformational alterations in unidirectional ion transport of a light-driven chloride pump revealed using X-ray free electron lasers. Proc.Natl.Acad.Sci.USA, 119, 2022
|
|
1A8I
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1a8i by Molmil](/molmil-images/mine/1a8i) | SPIROHYDANTOIN INHIBITOR OF GLYCOGEN PHOSPHORYLASE | Descriptor: | BETA-D-GLUCOPYRANOSE SPIROHYDANTOIN, GLYCOGEN PHOSPHORYLASE B | Authors: | Gregoriou, M, Noble, M.E.M, Watson, K.A, Garman, E.F, Krulle, T.M, De La Fuente, C, Fleet, G.W.J, Oikonomakos, N.G, Johnson, L.N. | Deposit date: | 1998-03-25 | Release date: | 1998-07-01 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | The structure of a glycogen phosphorylase glucopyranose spirohydantoin complex at 1.8 A resolution and 100 K: the role of the water structure and its contribution to binding. Protein Sci., 7, 1998
|
|
4NEC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4nec by Molmil](/molmil-images/mine/4nec) | Conversion of a Disulfide Bond into a Thioacetal Group during Echinomycin Biosynthesis | Descriptor: | 2-CARBOXYQUINOXALINE, ACETATE ION, Echinomycin, ... | Authors: | Hotta, K, Keegan, R.M, Ranganathan, S, Fang, M, Bibby, J, Winn, M.D, Sato, M, Lian, M, Watanabe, K, Rigden, D.J, Kim, C.-Y. | Deposit date: | 2013-10-29 | Release date: | 2014-01-15 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Conversion of a disulfide bond into a thioacetal group during echinomycin biosynthesis. Angew.Chem.Int.Ed.Engl., 53, 2014
|
|
5YVR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5yvr by Molmil](/molmil-images/mine/5yvr) | Crystal Structure of the H277A mutant of ADH/D1, an archaeal halo-thermophilic Red Sea brine pool alcohol dehydrogenase | Descriptor: | MANGANESE (II) ION, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, alcohol dehydrogenase | Authors: | Groetzinger, S.W, Strillinger, E, Frank, A, Eppinger, J, Groll, M, Arold, S.T. | Deposit date: | 2017-11-27 | Release date: | 2017-12-27 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.896 Å) | Cite: | Identification and Experimental Characterization of an Extremophilic Brine Pool Alcohol Dehydrogenase from Single Amplified Genomes ACS Chem. Biol., 13, 2018
|
|
7VDQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7vdq by Molmil](/molmil-images/mine/7vdq) | The structure of cyclin-dependent kinase 5 (CDK5) in complex with p25 and Compound 7 | Descriptor: | 2-[[7-[[2-fluoranyl-4-[3-(hydroxymethyl)pyrazol-1-yl]phenyl]amino]-1,6-naphthyridin-2-yl]-(1-methylpiperidin-4-yl)amino]ethanoic acid, Cyclin-dependent kinase 5 activator 1, p25, ... | Authors: | Malojcic, G, Clugston, S.L, Daniels, M, Harmange, J.C, Ledeborer, M. | Deposit date: | 2021-09-07 | Release date: | 2022-03-09 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.91 Å) | Cite: | Discovery and Optimization of Highly Selective Inhibitors of CDK5. J.Med.Chem., 65, 2022
|
|
5YVM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5yvm by Molmil](/molmil-images/mine/5yvm) | Crystal Structure of the archaeal halo-thermophilic Red Sea brine pool alcohol dehydrogenase ADH/D1 bound to NZQ | Descriptor: | 5,6-DIHYDROXY-NADP, MANGANESE (II) ION, alcohol dehydrogenase | Authors: | Groetzinger, S.W, Strillinger, E, Frank, A, Eppinger, J, Groll, M, Arold, S.T. | Deposit date: | 2017-11-26 | Release date: | 2017-12-27 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Identification and Experimental Characterization of an Extremophilic Brine Pool Alcohol Dehydrogenase from Single Amplified Genomes ACS Chem. Biol., 13, 2018
|
|
7VDS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7vds by Molmil](/molmil-images/mine/7vds) | The structure of cyclin-dependent kinase 5 (CDK5) in complex with p25 and Compound 24 | Descriptor: | 1,2-ETHANEDIOL, 5-fluoranyl-4-[[2-[(1R)-1-(1-methylpiperidin-4-yl)-1-oxidanyl-ethyl]-1,6-naphthyridin-7-yl]amino]-2-morpholin-4-yl-benzenecarbonitrile, CHLORIDE ION, ... | Authors: | Malojcic, G, Clugston, S.L, Daniels, M, Harmange, J.C, Ledeborer, M. | Deposit date: | 2021-09-07 | Release date: | 2022-03-09 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.05 Å) | Cite: | Discovery and Optimization of Highly Selective Inhibitors of CDK5. J.Med.Chem., 65, 2022
|
|
7VJ8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7vj8 by Molmil](/molmil-images/mine/7vj8) | SFX structure of archaeal class II CPD photolyase from Methanosarcina mazei in the oxidized state | Descriptor: | DNA photolyase, FLAVIN-ADENINE DINUCLEOTIDE, SULFATE ION | Authors: | Maestre-Reyna, M, Yang, C.-H, Huang, W.C, Nango, E, Gusti-Ngurah-Putu, E.-P, Franz-Badur, S, Wu, W.-J, Wu, H.-Y, Wang, P.-H, Liao, J.-H, Lee, C.-C, Huang, K.-F, Chang, Y.-K, Weng, J.-H, Sugahara, M, Owada, S, Joti, Y, Tanaka, R, Tono, K, Kiontke, S, Yamamoto, J, Iwata, S, Essen, L.-O, Bessho, Y, Tsai, M.-D. | Deposit date: | 2021-09-28 | Release date: | 2022-03-09 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Serial crystallography captures dynamic control of sequential electron and proton transfer events in a flavoenzyme. Nat.Chem., 14, 2022
|
|
4NPX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4npx by Molmil](/molmil-images/mine/4npx) | Structure of hypothetical protein Cj0539 from Campylobacter jejuni | Descriptor: | Putative uncharacterized protein | Authors: | Filippova, E.V, Minasov, G, Shuvalova, L, Kiryukhina, O, Adkins, J.N, Endres, M, Nissen, M, Konkel, M, Joachimiak, A, Anderson, W.F, Midwest Center for Structural Genomics (MCSG), Program for the Characterization of Secreted Effector Proteins (PCSEP) | Deposit date: | 2013-11-22 | Release date: | 2014-01-01 | Last modified: | 2018-01-24 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Structure of hypothetical protein Cj0539 from Campylobacter jejuni To be Published
|
|
7VDR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7vdr by Molmil](/molmil-images/mine/7vdr) | The structure of cyclin-dependent kinase 5 (CDK5) in complex with p25 and Compound 13 | Descriptor: | (1R)-1-[7-[(2-fluoranyl-4-pyrazol-1-yl-phenyl)amino]-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol, 1,2-ETHANEDIOL, Cyclin-dependent kinase 5 activator 1, ... | Authors: | Malojcic, G, Clugston, S.L, Daniels, M, Harmange, J.C, Ledeborer, M. | Deposit date: | 2021-09-07 | Release date: | 2022-03-09 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Discovery and Optimization of Highly Selective Inhibitors of CDK5. J.Med.Chem., 65, 2022
|
|
7VJ6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7vj6 by Molmil](/molmil-images/mine/7vj6) | SFX structure of archaeal class II CPD photolyase from Methanosarcina mazei in the semiquinone state | Descriptor: | DNA photolyase, FLAVIN-ADENINE DINUCLEOTIDE, SULFATE ION | Authors: | Maestre-Reyna, M, Yang, C.-H, Huang, W.C, Nango, E, Gusti-Ngurah-Putu, E.-P, Franz-Badur, S, Wu, W.-J, Wu, H.-Y, Wang, P.-H, Liao, J.-H, Lee, C.-C, Huang, K.-F, Chang, Y.-K, Weng, J.-H, Sugahara, M, Owada, S, Joti, Y, Tanaka, R, Tono, K, Kiontke, S, Yamamoto, J, Iwata, S, Essen, L.-O, Bessho, Y, Tsai, M.-D. | Deposit date: | 2021-09-28 | Release date: | 2022-03-09 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Serial crystallography captures dynamic control of sequential electron and proton transfer events in a flavoenzyme. Nat.Chem., 14, 2022
|
|
7VDU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7vdu by Molmil](/molmil-images/mine/7vdu) | The structure of cyclin-dependent kinase 2 (CDK2) in complex with Compound 1 | Descriptor: | Cyclin-dependent kinase 2, [1-[3-fluoranyl-4-[(2-piperidin-4-yloxy-1,6-naphthyridin-7-yl)amino]phenyl]pyrazol-3-yl]methanol | Authors: | Malojcic, G, Clugston, S.L, Daniels, M, Harmange, J.C, Ledeborer, M. | Deposit date: | 2021-09-07 | Release date: | 2022-03-09 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Discovery and Optimization of Highly Selective Inhibitors of CDK5. J.Med.Chem., 65, 2022
|
|
7VDP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7vdp by Molmil](/molmil-images/mine/7vdp) | The structure of cyclin-dependent kinase 5 (CDK5) in complex with p25 and Compound 1 | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Cyclin-dependent kinase 5 activator 1, ... | Authors: | Malojcic, G, Clugston, S.L, Daniels, M, Harmange, J.C, Ledeborer, M. | Deposit date: | 2021-09-07 | Release date: | 2022-03-09 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Discovery and Optimization of Highly Selective Inhibitors of CDK5. J.Med.Chem., 65, 2022
|
|
4PPF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ppf by Molmil](/molmil-images/mine/4ppf) | Mycobacterium tuberculosis RecA citrate bound low temperature structure IIA-N | Descriptor: | 1,2-ETHANEDIOL, CITRATE ANION, Protein RecA, ... | Authors: | Chandran, A.V, Prabu, J.R, Patil, N.K, Muniyappa, K, Vijayan, M. | Deposit date: | 2014-02-26 | Release date: | 2015-03-18 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural studies on Mycobacterium tuberculosis RecA: Molecular plasticity and interspecies variability J.Biosci., 40, 2015
|
|
6BOS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6bos by Molmil](/molmil-images/mine/6bos) | |
6BOU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6bou by Molmil](/molmil-images/mine/6bou) | |
5TZO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5tzo by Molmil](/molmil-images/mine/5tzo) | Computationally Designed Fentanyl Binder - Fen49*-Complex | Descriptor: | CHLORIDE ION, Endo-1,4-beta-xylanase A, N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide, ... | Authors: | Bick, M.J, Greisen, P.J, Morey, K.J, Antunes, M.S, La, D, Sankaran, B, Reymond, L, Johnsson, K, Medford, J.I, Baker, D. | Deposit date: | 2016-11-22 | Release date: | 2017-10-04 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Computational design of environmental sensors for the potent opioid fentanyl. Elife, 6, 2017
|
|
6AA0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6aa0 by Molmil](/molmil-images/mine/6aa0) | Crystal Structure of Toxoplasma gondii Prolyl tRNA Synthetase (TgPRS) in Apo Form | Descriptor: | GLYCEROL, Prolyl-tRNA synthetase (ProRS) | Authors: | Mishra, S, Kumari, S, Sharma, A, Yogavel, M. | Deposit date: | 2018-07-16 | Release date: | 2019-10-23 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Conformational heterogeneity in apo and drug-bound structures of Toxoplasma gondii prolyl-tRNA synthetase. Acta Crystallogr.,Sect.F, 75, 2019
|
|
4Q0R
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4q0r by Molmil](/molmil-images/mine/4q0r) | The catalytic core of Rad2 (complex I) | Descriptor: | DNA (5'-D(*CP*TP*GP*AP*GP*TP*CP*AP*GP*AP*GP*CP*AP*AP*A)-3'), DNA repair protein RAD2 | Authors: | Mietus, M, Nowak, E, Jaciuk, M, Kustosz, P, Nowotny, M. | Deposit date: | 2014-04-02 | Release date: | 2014-08-27 | Last modified: | 2017-08-09 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Crystal structure of the catalytic core of Rad2: insights into the mechanism of substrate binding. Nucleic Acids Res., 42, 2014
|
|
4Q0Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4q0z by Molmil](/molmil-images/mine/4q0z) | The catalytic core of Rad2 in complex with DNA substrate (complex III) | Descriptor: | CALCIUM ION, DNA (5'-D(*TP*CP*TP*GP*AP*GP*AP*CP*AP*AP*GP*GP*GP*AP*GP*CP*T)-3'), DNA (5'-D(*TP*GP*CP*TP*CP*CP*CP*TP*TP*GP*TP*CP*TP*CP*AP*GP*T)-3'), ... | Authors: | Mietus, M, Nowak, E, Jaciuk, M, Kustosz, P, Nowotny, M. | Deposit date: | 2014-04-02 | Release date: | 2014-08-27 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.398 Å) | Cite: | Crystal structure of the catalytic core of Rad2: insights into the mechanism of substrate binding. Nucleic Acids Res., 42, 2014
|
|
8Q7D
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8q7d by Molmil](/molmil-images/mine/8q7d) | Neck of phage 812 after tail contraction (C12) | Descriptor: | DNA forward strand (120-MER), DNA reverse strand (120-MER), Portal protein, ... | Authors: | Cienikova, Z, Siborova, M, Fuzik, T, Plevka, P. | Deposit date: | 2023-08-16 | Release date: | 2024-08-28 | Method: | ELECTRON MICROSCOPY (3.07 Å) | Cite: | Genome anchoring, retention, and release by neck proteins of Herelleviridae phage 812 To Be Published
|
|