6BUV
| Structure of Mycobacterium tuberculosis NadD in complex with inhibitor [(1~{R},2~{R},5~{S})-5-methyl-2-propan-2-yl-cyclohexyl] 2-[3-methyl-2-(phenoxymethyl)benzimidazol-1-yl]ethanoate | Descriptor: | 1-methyl-3-(2-{[(1R,2R,5S)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}-2-oxoethyl)-2-(phenoxymethyl)-1H-1,3-benzimidazol-3-ium, CHLORIDE ION, SODIUM ION, ... | Authors: | Rodionova, I.A, Reed, R.W, Sorci, L, Osterman, A.L, Korotkov, K.V. | Deposit date: | 2017-12-11 | Release date: | 2018-12-12 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Novel Antimycobacterial Compounds Suppress NAD Biogenesis by Targeting a Unique Pocket of NaMN Adenylyltransferase. Acs Chem.Biol., 14, 2019
|
|
6RTY
| Crystal structure of the Patched ectodomain in complex with nanobody NB64 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Llama-derived nanobody NB64, Protein patched homolog 1 | Authors: | Rudolf, A.F, Kowatsch, C, El Omari, K, Malinauskas, T, Kinnebrew, M, Ansell, T.B, Bishop, B, Pardon, E, Schwab, R.A, Qian, M, Duman, R, Covey, D.F, Steyaert, J, Wagner, A, Sansom, M.S.P, Rohatgi, R, Siebold, C. | Deposit date: | 2019-05-27 | Release date: | 2019-10-02 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The morphogen Sonic hedgehog inhibits its receptor Patched by a pincer grasp mechanism. Nat.Chem.Biol., 15, 2019
|
|
6BUZ
| Cryo-EM structure of CENP-A nucleosome in complex with kinetochore protein CENP-N | Descriptor: | DNA (147-MER), Histone H2A, Histone H2B, ... | Authors: | Chittori, S, Hong, J, Kelly, A.E, Bai, Y, Subramaniam, S. | Deposit date: | 2017-12-11 | Release date: | 2017-12-20 | Last modified: | 2024-03-13 | Method: | ELECTRON MICROSCOPY (3.92 Å) | Cite: | Structural mechanisms of centromeric nucleosome recognition by the kinetochore protein CENP-N. Science, 359, 2018
|
|
6BWK
| |
6S43
| Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(5-(Azocan-1-ylsulfonyl)-2-methoxyphenyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide | Descriptor: | FORMIC ACID, Fumarate hydratase class II, MAGNESIUM ION, ... | Authors: | Whitehouse, A.J, Libardo, M.D, Kasbekar, M, Brear, P, Fischer, G, Thomas, C.J, Barry, C.E, Boshoff, H.I, Coyne, A.G, Abell, C. | Deposit date: | 2019-06-26 | Release date: | 2019-09-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode. J.Med.Chem., 62, 2019
|
|
3MLJ
| Reduced (Cu+) peptidylglycine alpha-hydroxylating monooxygenase (PHM) with bound carbon monooxide (CO) | Descriptor: | ACETATE ION, CARBON MONOXIDE, COPPER (II) ION, ... | Authors: | Prigge, S.T, Chufan, E.E, Eipper, B.A, Mains, R.E, Amzel, L.M. | Deposit date: | 2010-04-16 | Release date: | 2011-03-02 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Differential reactivity between two copper sites in peptidylglycine alpha-hydroxylating monooxygenase J.Am.Chem.Soc., 132, 2010
|
|
8PI7
| DNA binding domain of HNF-1A bound to P2-HNF4A promoter DNA variant (P2 -169C>T) | Descriptor: | CHLORIDE ION, Chains: E, Chains: F, ... | Authors: | Kind, L, Myllykoski, M, Raasakka, A, Kursula, P. | Deposit date: | 2023-06-21 | Release date: | 2024-06-19 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Molecular mechanism of HNF-1A-mediated HNF4A gene regulation and promoter-driven HNF4A-MODY diabetes. JCI Insight, 9, 2024
|
|
6RVX
| |
5HYM
| 3-Hydroxybenzoate 6-hydroxylase from Rhodococcus jostii in complex with phosphatidylinositol | Descriptor: | CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, Phosphatidylinositol, ... | Authors: | Orru, R, Montersino, S, Mattevi, A, van Berkel, W.J.H. | Deposit date: | 2016-02-01 | Release date: | 2017-02-01 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | 3-Hydroxybenzoate 6-Hydroxylase from Rhodococcus jostii RHA1 Contains a Phosphatidylinositol Cofactor. Front Microbiol, 8, 2017
|
|
3M9K
| Crystal structure of human thioredoxin C69/73S double-mutant, oxidized form | Descriptor: | (4S,5S)-1,2-DITHIANE-4,5-DIOL, SULFATE ION, Thioredoxin | Authors: | Weichsel, A, Montfort, W.R. | Deposit date: | 2010-03-22 | Release date: | 2010-08-11 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Crystal structure of human thioredoxin revealing an unraveled helix and exposed S-nitrosation site. Protein Sci., 19, 2010
|
|
7KMI
| LY-CoV481 neutralizing antibody against SARS-CoV-2 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, LY-CoV481 Fab heavy chain, ... | Authors: | Hendle, J, Pustilnik, A, Sauder, J.M, Coleman, K.A, Boyles, J.S, Dickinson, C.D. | Deposit date: | 2020-11-02 | Release date: | 2021-01-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | The neutralizing antibody, LY-CoV555, protects against SARS-CoV-2 infection in nonhuman primates. Sci Transl Med, 13, 2021
|
|
8Q3W
| ATP-bound IstB in complex to duplex DNA | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, DNA (48-MER) Target DNA FW, DNA (48-MER) Traget DNA Rv, ... | Authors: | de la Gandara, A, Spinola-Amilibia, M, Araujo-Bazan, L, Nunez-Ramirez, R, Berger, J.M, Arias-Palomo, E. | Deposit date: | 2023-08-04 | Release date: | 2024-07-10 | Method: | ELECTRON MICROSCOPY (3.18 Å) | Cite: | Molecular basis for transposase activation by a dedicated AAA+ ATPase. Nature, 630, 2024
|
|
6S7W
| Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(5-(Azepan-1-ylsulfonyl)-2-methoxyphenyl)-2-(quinolin-4-yl)acetamide | Descriptor: | FORMIC ACID, Fumarate hydratase class II, MAGNESIUM ION, ... | Authors: | Whitehouse, A.J, Libardo, M.D, Kasbekar, M, Brear, P, Fischer, G, Thomas, C.J, Barry, C.E, Boshoff, H.I, Coyne, A.G, Abell, C. | Deposit date: | 2019-07-07 | Release date: | 2019-09-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.44 Å) | Cite: | Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode. J.Med.Chem., 62, 2019
|
|
6FOH
| |
7KKK
| SARS-CoV-2 Spike in complex with neutralizing nanobody Nb6 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, ... | Authors: | Schoof, M.S, Faust, B.F, Saunders, R.A, Sangwan, S, Rezelj, V, Hoppe, N, Boone, M, Billesboelle, C.B, Puchades, C, Azumaya, C.M, Kratochvil, H.T, Zimanyi, M, Desphande, I, Liang, J, Dickinson, S, Nguyen, H.C, Chio, C.M, Merz, G.E, Thompson, M.C, Diwanji, D, Schaefer, K, Anand, A.A, Dobzinski, N, Zha, B.S, Simoneau, C.R, Leon, K, White, K.M, Chio, U.S, Gupta, M, Jin, M, Li, F, Liu, Y, Zhang, K, Bulkley, D, Sun, M, Smith, A.M, Rizo, A.N, Moss, F, Brilot, A.F, Pourmal, S, Trenker, R, Pospiech, T, Gupta, S, Barsi-Rhyne, B, Belyy, V, Barile-Hill, A.W, Nock, S, Liu, Y, Krogan, N.J, Ralston, C.Y, Swaney, D.L, Garcia-Sastre, A, Ott, M, Vignuzzi, M, Walter, P, Manglik, A, QCRG Structural Biology Consortium | Deposit date: | 2020-10-27 | Release date: | 2020-11-11 | Last modified: | 2021-04-21 | Method: | ELECTRON MICROSCOPY (3.03 Å) | Cite: | An ultrapotent synthetic nanobody neutralizes SARS-CoV-2 by stabilizing inactive Spike. Science, 370, 2020
|
|
4ZMR
| |
6RYZ
| SalL with S-adenosyl methionine | Descriptor: | 1,2-ETHANEDIOL, Adenosyl-chloride synthase, CHLORIDE ION, ... | Authors: | McKean, I, Frese, A, Cuetos, A, Burley, G, Grogan, G. | Deposit date: | 2019-06-12 | Release date: | 2020-04-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | S-Adenosyl Methionine Cofactor Modifications Enhance the Biocatalytic Repertoire of Small Molecule C-Alkylation. Angew.Chem.Int.Ed.Engl., 58, 2019
|
|
1CLX
| CATALYTIC CORE OF XYLANASE A | Descriptor: | CALCIUM ION, XYLANASE A | Authors: | Harris, G.W, Jenkins, J.A, Connerton, I, Pickersgill, R.W. | Deposit date: | 1995-08-31 | Release date: | 1996-06-20 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Refined crystal structure of the catalytic domain of xylanase A from Pseudomonas fluorescens at 1.8 A resolution. Acta Crystallogr.,Sect.D, 52, 1996
|
|
4UMU
| Structure of MELK in complex with inhibitors | Descriptor: | (2-ethoxy-4-{[3-(isoquinolin-7-yl)prop-2-yn-1-yl]oxy}phenyl)methanaminium, MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE | Authors: | Johnson, C.N, Berdini, V, Beke, L, Bonnet, P, Brehmer, D, Coyle, J.E, Day, P.J, Frederickson, M, Freyne, E.J.E, Gilissen, R.A.H.J, Hamlett, C.C.F, Howard, S, Meerpoel, L, McMenamin, R, Patel, S, Rees, D.C, Sharff, A, Sommen, F, Wu, T, Linders, J.T.M. | Deposit date: | 2014-05-21 | Release date: | 2014-10-22 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Structure-Based Design of Type II Inhibitors Applied to Maternal Embryonic Leucine Zipper Kinase. Acs Med.Chem.Lett., 6, 2015
|
|
4ZOT
| Crystal structure of BbKI, a disulfide-free plasma kallikrein inhibitor at 1.4 A resolution | Descriptor: | Kunitz-type serine protease inhibitor BbKI | Authors: | Shabalin, I.G, Zhou, D, Wlodawer, A, Oliva, M.L.V. | Deposit date: | 2015-05-06 | Release date: | 2015-05-20 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Structure of BbKI, a disulfide-free plasma kallikrein inhibitor. Acta Crystallogr.,Sect.F, 71, 2015
|
|
6FLZ
| Structure of AcmJRL, a mannose binding jacalin related lectin from Ananas comosus, in complex with methyl-mannose. | Descriptor: | CITRIC ACID, Jacalin-like lectin, methyl alpha-D-mannopyranoside | Authors: | Azarkan, M, Herman, R, El Mahyaoui, R, Sauvage, E, Vanden Broeck, A, Charlier, P. | Deposit date: | 2018-01-29 | Release date: | 2018-08-15 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.895 Å) | Cite: | Biochemical and structural characterization of a mannose binding jacalin-related lectin with two-sugar binding sites from pineapple (Ananas comosus) stem. Sci Rep, 8, 2018
|
|
5HPL
| |
6O4E
| Structure of ALDH7A1 mutant N167S complexed with NAD | Descriptor: | Alpha-aminoadipic semialdehyde dehydrogenase, HEXAETHYLENE GLYCOL, MAGNESIUM ION, ... | Authors: | Tanner, J.J, Korasick, D.A, Laciak, A.R. | Deposit date: | 2019-02-28 | Release date: | 2019-07-24 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structural and biochemical consequences of pyridoxine-dependent epilepsy mutations that target the aldehyde binding site of aldehyde dehydrogenase ALDH7A1. Febs J., 287, 2020
|
|
4ZIB
| Crystal Structure of the C-terminal domain of PylRS mutant bound with 3-benzothienyl-l-alanine and ATP | Descriptor: | 1,2-ETHANEDIOL, 3-(1-benzothiophen-3-yl)-L-alanine, ADENOSINE-5'-TRIPHOSPHATE, ... | Authors: | Nakamura, A, Guo, L.T, Wang, Y.S, Soll, D. | Deposit date: | 2015-04-28 | Release date: | 2016-03-02 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.054 Å) | Cite: | Probing the active site tryptophan of Staphylococcus aureus thioredoxin with an analog. Nucleic Acids Res., 43, 2015
|
|
4YXO
| Human Carbonic Anhydrase II complexed with an inhibitor with a benzenesulfonamide group (3). | Descriptor: | 4-ethylbenzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Rechlin, C, Heine, A, Klebe, G. | Deposit date: | 2015-03-23 | Release date: | 2016-02-03 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.06 Å) | Cite: | Kinetic and Structural Insights into the Mechanism of Binding of Sulfonamides to Human Carbonic Anhydrase by Computational and Experimental Studies. J.Med.Chem., 59, 2016
|
|