5D4I
| Intact nitrite complex of a copper nitrite reductase determined by serial femtosecond crystallography | Descriptor: | COPPER (II) ION, Copper-containing nitrite reductase, NITRITE ION | Authors: | Fukuda, Y, Tse, K.M, Nakane, T, Nakatsu, T, Suzuki, M, Sugahara, M, Inoue, S, Masuda, T, Yumoto, F, Matsugaki, N, Nango, E, Tono, K, Joti, Y, Kameshima, T, Song, C, Hatsui, T, Yabashi, M, Nureki, O, Murphy, M.E.P, Inoue, T, Iwata, S, Mizohata, E. | Deposit date: | 2015-08-07 | Release date: | 2016-03-09 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Redox-coupled proton transfer mechanism in nitrite reductase revealed by femtosecond crystallography Proc.Natl.Acad.Sci.USA, 113, 2016
|
|
1V3T
| Crystal structure of leukotriene B4 12-hydroxydehydrogenase/15-oxo-prostaglandin 13-reductase | Descriptor: | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, leukotriene b4 12-hydroxydehydrogenase/prostaglandin 15-keto reductase | Authors: | Hori, T, Yokomizo, T, Ago, H, Sugahara, M, Ueno, G, Yamamoto, M, Kumasaka, T, Shimizu, T, Miyano, M, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | Deposit date: | 2003-11-05 | Release date: | 2004-07-13 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural basis of leukotriene B4 12-hydroxydehydrogenase/15-Oxo-prostaglandin 13-reductase catalytic mechanism and a possible Src homology 3 domain binding loop J.Biol.Chem., 279, 2004
|
|
1UVY
| HEME-LIGAND TUNNELING IN GROUP I TRUNCATED HEMOGLOBINS | Descriptor: | MYOGLOBIN, PROTOPORPHYRIN IX CONTAINING FE, XENON | Authors: | Milani, M, Pesce, A, Ouellet, Y, Dewilde, S, Friedman, J, Ascenzi, P, Guertin, M, Bolognesi, M. | Deposit date: | 2004-01-27 | Release date: | 2004-03-18 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Heme-Ligand Tunneling in Group I Truncated Hemoglobins J.Biol.Chem., 279, 2004
|
|
6ELO
| |
6ELN
| Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation | Descriptor: | 4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol, Heat shock protein HSP 90-alpha, SULFATE ION | Authors: | Musil, D, Lehmann, M, Eggenweiler, H.-M. | Deposit date: | 2017-09-29 | Release date: | 2018-05-30 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations. J Chem Theory Comput, 14, 2018
|
|
7YI7
| Crystal structure of Human HPSE1 in complex with inhibitor | Descriptor: | (5~{S},6~{R},7~{S},8~{S})-6,7,8-tris(oxidanyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-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: | 2022-07-15 | Release date: | 2022-12-07 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.8 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
|
|
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
|
|
6U9U
| Structure of GM9_TH8seq732127 FAB | Descriptor: | 1,2-ETHANEDIOL, FORMIC ACID, GM9_TH8seq732127 FAB heavy chain, ... | Authors: | Singh, S, Liban, T.J, Pancera, M. | Deposit date: | 2019-09-09 | Release date: | 2019-11-06 | Last modified: | 2019-12-25 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Extensive dissemination and intraclonal maturation of HIV Env vaccine-induced B cell responses. J.Exp.Med., 217, 2020
|
|
5TLQ
| Model structure of the oxidized PaDsbA1 and 3-[(2-methylbenzyl)sulfanyl]-4H-1,2,4-triazol-4-amine complex | Descriptor: | 3-[(2-methylbenzyl)sulfanyl]-4H-1,2,4-triazol-4-amine, Thiol:disulfide interchange protein DsbA | Authors: | Mohanty, B, Rimmer, K.A, McMahon, R.M, Headey, S.J, Vazirani, M, Shouldice, S.R, Coincon, M, Tay, S, Morton, C.J, Simpson, J.S, Martin, J.L, Scanlon, M.S. | Deposit date: | 2016-10-11 | Release date: | 2017-04-12 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | Fragment library screening identifies hits that bind to the non-catalytic surface of Pseudomonas aeruginosa DsbA1. PLoS ONE, 12, 2017
|
|
1SIX
| Mycobacterium tuberculosis dUTPase complexed with magnesium and alpha,beta-imido-dUTP | Descriptor: | 2'-DEOXYURIDINE 5'-ALPHA,BETA-IMIDO-TRIPHOSPHATE, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Deoxyuridine 5'-triphosphate nucleotidohydrolase, ... | Authors: | Sawaya, M.R, Chan, S, Segelke, B, Lekin, T, Krupka, H, Cho, U.-S, Kim, M, So, M, Kim, C.-Y, Naranjo, C.M, Rogers, Y.C, Park, M.S, Waldo, G.S, Pashkov, I, Cascio, D, Yeates, T.O, Perry, J.L, Terwilliger, T.C, Eisenberg, D, TB Structural Genomics Consortium (TBSGC) | Deposit date: | 2004-03-01 | Release date: | 2004-03-09 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Crystal structure of the Mycobacterium tuberculosis dUTPase: insights into the catalytic mechanism. J.Mol.Biol., 341, 2004
|
|
3WUI
| Dimeric horse cytochrome c formed by refolding from molten globule state | Descriptor: | Cytochrome c, DI(HYDROXYETHYL)ETHER, HEME C, ... | Authors: | Deshpande, M.S, Parui, P.P, Kamikubo, H, Yamanaka, M, Nagao, S, Komori, H, Kataoka, M, Higuchi, Y, Hirota, S. | Deposit date: | 2014-04-25 | Release date: | 2014-07-16 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Formation of domain-swapped oligomer of cytochrome C from its molten globule state oligomer. Biochemistry, 53, 2014
|
|
1Z4U
| hepatitis C virus NS5B RNA-dependent RNA polymerase complex with inhibitor PHA-00799585 | Descriptor: | (2Z)-2-[(1-ADAMANTYLCARBONYL)AMINO]-3-[4-(2-BROMOPHENOXY)PHENYL]PROP-2-ENOIC ACID, CHLORIDE ION, GLYCEROL, ... | Authors: | Pfefferkorn, J.A, Greene, M, Nugent, R, Gross, R.J, Mitchell, M.A, Finzel, B.C, Harris, M.S, Wells, P.A, Shelly, J.A, Anstadt, R. | Deposit date: | 2005-03-16 | Release date: | 2005-06-07 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Inhibitors of HCV NS5B polymerase. Part 2: Evaluation of the northern region of (2Z)-2-benzoylamino-3-(4-phenoxy-phenyl)-acrylic acid Bioorg.Med.Chem.Lett., 15, 2005
|
|
3SJF
| X-ray structure of human glutamate carboxypeptidase II in complex with a urea-based inhibitor (A25) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Plechanovova, A, Byun, Y, Alquicer, G, Skultetyova, L, Mlcochova, P, Nemcova, A, Kim, H, Navratil, M, Mease, R, Lubkowski, J, Pomper, M, Konvalinka, J, Rulisek, L, Barinka, C. | Deposit date: | 2011-06-21 | Release date: | 2011-10-05 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Novel Substrate-Based Inhibitors of Human Glutamate Carboxypeptidase II with Enhanced Lipophilicity. J.Med.Chem., 54, 2011
|
|
3J6H
| Nucleotide-free Kinesin motor domain complexed with GMPCPP-microtubule | Descriptor: | GUANOSINE-5'-TRIPHOSPHATE, Kinesin heavy chain isoform 5C, MAGNESIUM ION, ... | Authors: | Morikawa, M, Yajima, H, Nitta, R, Inoue, S, Ogura, T, Sato, C, Hirokawa, N. | Deposit date: | 2014-02-21 | Release date: | 2015-04-01 | Last modified: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (8.1 Å) | Cite: | X-ray and Cryo-EM structures reveal mutual conformational changes of Kinesin and GTP-state microtubules upon binding Embo J., 2015
|
|
8QTG
| Crystal structure of CBL-b in complex with an allosteric inhibitor (compound 9) | Descriptor: | 3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-(trifluoromethyl)-1~{H}-pyridin-2-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | Authors: | Schimpl, M. | Deposit date: | 2023-10-12 | Release date: | 2024-01-10 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.419 Å) | Cite: | Discovery, Optimization, and Biological Evaluation of Arylpyridones as Cbl-b Inhibitors. J.Med.Chem., 67, 2024
|
|
8QTH
| Crystal structure of CBL-b in complex with an allosteric inhibitor (compound 8) | Descriptor: | 1-methyl-5-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-(trifluoromethyl)-7H-pyrrolo[2,3-b]pyridin-6-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | Authors: | Schimpl, M. | Deposit date: | 2023-10-12 | Release date: | 2024-01-10 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.198 Å) | Cite: | Discovery, Optimization, and Biological Evaluation of Arylpyridones as Cbl-b Inhibitors. J.Med.Chem., 67, 2024
|
|
6YYP
| Structure of Cathepsin S in complex with Compound 2 | Descriptor: | 1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-amine, ACETATE ION, Cathepsin S, ... | Authors: | Wagener, M, Schade, M, Merla, B, Hars, U, Kueckelhaus, S.Q. | Deposit date: | 2020-05-05 | Release date: | 2021-05-12 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Highly Selective Sub-Nanomolar Cathepsin S Inhibitors by Merging Fragment Binders with Nitrile Inhibitors. J.Med.Chem., 63, 2020
|
|
3J96
| Structure of 20S supercomplex determined by single particle cryoelectron microscopy (State I) | Descriptor: | Alpha-soluble NSF attachment protein, Synaptosomal-associated protein 25, Syntaxin-1A, ... | Authors: | Zhao, M, Wu, S, Cheng, Y, Brunger, A.T. | Deposit date: | 2014-12-05 | Release date: | 2015-01-28 | Last modified: | 2024-02-21 | Method: | ELECTRON MICROSCOPY (7.6 Å) | Cite: | Mechanistic insights into the recycling machine of the SNARE complex. Nature, 518, 2015
|
|
8QTJ
| Crystal structure of Cbl-b in complex with an allosteric inhibitor (compound 30) | Descriptor: | 3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1-[(1~{R})-1-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)pyridin-2-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | Authors: | Schimpl, M. | Deposit date: | 2023-10-12 | Release date: | 2024-01-10 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.523 Å) | Cite: | Discovery, Optimization, and Biological Evaluation of Arylpyridones as Cbl-b Inhibitors. J.Med.Chem., 67, 2024
|
|
6YYR
| Structure of Cathepsin S in complex with Compound 20b | Descriptor: | (2~{R})-~{N}-(2-azanylideneethyl)-2-[2-(3-methyl-1,2-oxazol-5-yl)ethanoylamino]-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-propanamide, 1,2-ETHANEDIOL, CITRATE ANION, ... | Authors: | Wagener, M, Schade, M, Merla, B, Hars, U, Kueckelhaus, S.Q. | Deposit date: | 2020-05-05 | Release date: | 2021-05-12 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Highly Selective Sub-Nanomolar Cathepsin S Inhibitors by Merging Fragment Binders with Nitrile Inhibitors. J.Med.Chem., 63, 2020
|
|
4DUQ
| |
6YYQ
| Structure of Cathepsin S in complex with Compound 3 | Descriptor: | (6~{R})-2-phenyl-5,6,7,8-tetrahydroquinazolin-6-amine, Cathepsin S | Authors: | Wagener, M, Schade, M, Merla, B, Hars, U, Kueckelhaus, S.Q. | Deposit date: | 2020-05-05 | Release date: | 2021-05-12 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | Highly Selective Sub-Nanomolar Cathepsin S Inhibitors by Merging Fragment Binders with Nitrile Inhibitors. J.Med.Chem., 63, 2020
|
|
3J9X
| A Virus that Infects a Hyperthermophile Encapsidates A-Form DNA | Descriptor: | DNA, coat protein | Authors: | DiMaio, F, Yu, X, Rensen, E, Krupovic, M, Prangishvili, D, Egelman, E. | Deposit date: | 2015-03-21 | Release date: | 2015-06-03 | Last modified: | 2024-02-21 | Method: | ELECTRON MICROSCOPY (3.8 Å) | Cite: | A virus that infects a hyperthermophile encapsidates A-form DNA. Science, 348, 2015
|
|
3JBY
| Cryo-electron microscopy structure of RAG Paired Complex (C2 symmetry) | Descriptor: | '-D(P*GP*AP*TP*CP*TP*GP*GP*CP*CP*TP*GP*TP*CP*TP*TP*A)-3', 5'-D(P*CP*AP*CP*AP*GP*TP*GP*CP*TP*AP*CP*AP*GP*AP*C)-3', CALCIUM ION, ... | Authors: | Ru, H, Chambers, M.G, Fu, T.-M, Tong, A.B, Liao, M, Wu, H. | Deposit date: | 2015-10-22 | Release date: | 2015-12-09 | Last modified: | 2024-02-21 | Method: | ELECTRON MICROSCOPY (3.7 Å) | Cite: | Molecular Mechanism of V(D)J Recombination from Synaptic RAG1-RAG2 Complex Structures. Cell(Cambridge,Mass.), 163, 2015
|
|
6ZHH
| Ca2+-ATPase from Listeria Monocytogenes with G4 insertion. | Descriptor: | 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, BERYLLIUM TRIFLUORIDE ION, Calcium-transporting ATPase, ... | Authors: | Basse Hansen, S, Dyla, M, Neumann, C, Quistgaard, E.M.H, Lauwring Andersen, J, Kjaergaard, M, Nissen, P. | Deposit date: | 2020-06-23 | Release date: | 2021-05-19 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | The Crystal Structure of the Ca 2+ -ATPase 1 from Listeria monocytogenes reveals a Pump Primed for Dephosphorylation. J.Mol.Biol., 433, 2021
|
|