7AT5
| Structure of protein kinase ck2 catalytic subunit (csnk2a1 gene product) in complex with the bivalent inhibitor KN2 | Descriptor: | 1,2-ETHANEDIOL, 2-(3,4-dichlorophenyl)ethanamine, Casein kinase II subunit alpha, ... | Authors: | Lindenblatt, D, Applegate, V, Nickelsen, A, Klussmann, M, Neundorf, I, Goetz, C, Jose, J, Niefind, K. | Deposit date: | 2020-10-29 | Release date: | 2021-08-04 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Molecular Plasticity of Crystalline CK2 alpha ' Leads to KN2, a Bivalent Inhibitor of Protein Kinase CK2 with Extraordinary Selectivity. J.Med.Chem., 65, 2022
|
|
7AT9
| Structure of protein kinase ck2 catalytic subunit (csnk2a2 gene product) in complex with the ATP-competitive inhibitor MB002 and the alphaD-pocket ligand 3,4-dichlorophenethylamine | Descriptor: | 1,2-ETHANEDIOL, 2-(3,4-dichlorophenyl)ethanamine, 3-(4,5,6,7-tetrabromo-1H-benzotriazol-1-yl)propan-1-ol, ... | Authors: | Lindenblatt, D, Applegate, V, Nickelsen, A, Klussmann, M, Neundorf, I, Goetz, C, Jose, J, Niefind, K. | Deposit date: | 2020-10-29 | Release date: | 2021-08-04 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Molecular Plasticity of Crystalline CK2 alpha ' Leads to KN2, a Bivalent Inhibitor of Protein Kinase CK2 with Extraordinary Selectivity. J.Med.Chem., 65, 2022
|
|
7ATV
| Structure of protein kinase ck2 catalytic subunit (csnk2a2 gene product) in complex with the bivalent inhibitor KN2 | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Casein kinase II subunit alpha', ... | Authors: | Lindenblatt, D, Applegate, V, Nickelsen, A, Klussmann, M, Neundorf, I, Goetz, C, Jose, J, Niefind, K. | Deposit date: | 2020-10-31 | Release date: | 2021-08-04 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (0.98 Å) | Cite: | Molecular Plasticity of Crystalline CK2 alpha ' Leads to KN2, a Bivalent Inhibitor of Protein Kinase CK2 with Extraordinary Selectivity. J.Med.Chem., 65, 2022
|
|
6VAR
| 61 nt human Hepatitis B virus epsilon pre-genomic RNA | Descriptor: | RNA (61-MER) | Authors: | LeBlanc, R.M, Kasprzak, W.K, Longhini, A.P, Abulwerdi, F, Ginocchio, S, Shields, B, Nyman, J, Svirydava, M, Del Vecchio, C, Ivanic, J, Schneekloth, J.S, Dayie, T.K, Shapiro, B.A, Le Grice, S.F.J. | Deposit date: | 2019-12-17 | Release date: | 2020-12-30 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR, SOLUTION SCATTERING | Cite: | Structural insights of the conserved "priming loop" of hepatitis B virus pre-genomic RNA. J.Biomol.Struct.Dyn., 2021
|
|
4TRG
| the SNL domain of SidC | Descriptor: | MERCURY (II) ION, SidC | Authors: | Hsu, F.S, Luo, X, Qiu, J, Teng, Y, Jin, J, Smolka, M.B, Luo, Z.Q, Mao, Y. | Deposit date: | 2014-06-16 | Release date: | 2014-07-02 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | The Legionella effector SidC defines a unique family of ubiquitin ligases important for bacterial phagosomal remodeling. Proc.Natl.Acad.Sci.USA, 111, 2014
|
|
4B78
| Aminoimidazoles as BACE-1 Inhibitors: From De Novo Design to Ab- lowering in Brain | Descriptor: | (3R,5R)-3-methoxy-5-(4-methoxyphenyl)-5-(3-pyridin-3-ylphenyl)-3,4-dihydropyrrol-2-amine, BETA-SECRETASE 1 | Authors: | Gravenfors, Y, Blid, J, Ginman, T, Karlstrom, S, Kihlstrom, J, Kolmodin, K, Lindstrom, J, Berg, S, Kieseritzky, F, Slivo, C, Swahn, B, Viklund, J, Olsson, L, Johansson, P, Eketjall, S, Falting, J, Jeppsson, F, Stromberg, K, Janson, J, Rahm, F. | Deposit date: | 2012-08-16 | Release date: | 2013-06-26 | Last modified: | 2013-07-03 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Core Refinement Toward Permeable Beta-Secretase (Bace-1) Inhibitors with Low Herg Activity. J.Med.Chem., 56, 2013
|
|
8R3F
| C-terminal Rel-homology Domain of NFAT1 | Descriptor: | (4~{S})-6-fluoranyl-3,4-dihydro-2~{H}-chromen-4-amine, Nuclear factor of activated T-cells, cytoplasmic 2 | Authors: | Zak, K.M, Boettcher, J. | Deposit date: | 2023-11-08 | Release date: | 2024-03-06 | Last modified: | 2024-06-12 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Ligandability assessment of the C-terminal Rel-homology domain of NFAT1. Arch Pharm, 357, 2024
|
|
4RTT
| |
4S3E
| IspG in complex with Inhibitor 7 (compound 1061) | Descriptor: | 4-hydroxy-3-methylbut-2-en-1-yl diphosphate synthase, GLYCEROL, IRON/SULFUR CLUSTER, ... | Authors: | Quitterer, F, Frank, A, Wang, K, Rao, G, O'Dowd, B, Li, J, Guerra, F, Abdel-Azeim, S, Bacher, A, Eppinger, J, Oldfield, E, Groll, M. | Deposit date: | 2015-01-26 | Release date: | 2015-04-29 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Atomic-Resolution Structures of Discrete Stages on the Reaction Coordinate of the [Fe4S4] Enzyme IspG (GcpE). J.Mol.Biol., 427, 2015
|
|
2FAP
| THE STRUCTURE OF THE IMMUNOPHILIN-IMMUNOSUPPRESSANT FKBP12-(C16)-ETHOXY RAPAMYCIN COMPLEX INTERACTING WITH HUMA | Descriptor: | C49-METHYL RAPAMYCIN, FK506-BINDING PROTEIN, FRAP | Authors: | Liang, J, Choi, J, Clardy, J. | Deposit date: | 1998-09-22 | Release date: | 1999-05-18 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Refined structure of the FKBP12-rapamycin-FRB ternary complex at 2.2 A resolution. Acta Crystallogr.,Sect.D, 55, 1999
|
|
7N1R
| A novel and unique ATP hydrolysis to AMP by a human Hsp70 BiP | Descriptor: | ADENOSINE MONOPHOSPHATE, DI(HYDROXYETHYL)ETHER, Endoplasmic reticulum chaperone BiP, ... | Authors: | Yang, J, Musayev, F, Liu, Q. | Deposit date: | 2021-05-28 | Release date: | 2022-01-12 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | A novel and unique ATP hydrolysis to AMP by a human Hsp70 Binding immunoglobin protein (BiP). Protein Sci., 31, 2022
|
|
7XOZ
| Crystal structure of RPPT-TIR | Descriptor: | ADENOSINE-5-DIPHOSPHORIBOSE, ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase | Authors: | Song, W, Jia, A, Huang, S, Chai, J. | Deposit date: | 2022-05-02 | Release date: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.52 Å) | Cite: | TIR-catalyzed ADP-ribosylation reactions produce signaling molecules for plant immunity. Science, 377, 2022
|
|
4RK6
| Crystal structure of LacI family transcriptional regulator CCPA from Weissella paramesenteroides, Target EFI-512926, with bound glucose | Descriptor: | Glucose-resistance amylase regulator, alpha-D-glucopyranose | Authors: | Patskovsky, Y, Toro, R, Bhosle, R, Al Obaidi, N, Chamala, S, Attonito, J.D, Scott Glenn, A, Chowdhury, S, Lafleur, J, Siedel, R.D, Hillerich, B, Love, J, Whalen, K.L, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2014-10-11 | Release date: | 2014-10-29 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Crystal structure of transcriptional regulator CCPA from Weissella paramesenteroides, Target EFI-512926 To be Published
|
|
5A5Z
| Approved Drugs Containing Thiols as Inhibitors of Metallo-beta- lactamases: Strategy To Combat Multidrug-Resistant Bacteria | Descriptor: | BETA-LACTAMASE NDM-1, TIOPRONIN, ZINC ION | Authors: | Klingler, F.M, Wichelhaus, T.A, Frank, D, Cuesta-Bernal, J, El-Delik, J, Mueller, H.F, Sjuts, H, Goettig, S, Koenigs, A, Pogoryelov, D, Proschak, E. | Deposit date: | 2015-06-23 | Release date: | 2015-07-08 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Approved Drugs Containing Thiols as Inhibitors of Metallo-beta-lactamases: Strategy To Combat Multidrug-Resistant Bacteria. J. Med. Chem., 58, 2015
|
|
4RK4
| Crystal structure of LacI family transcriptional regulator from Lactobacillus casei, Target EFI-512911, with bound glucose | Descriptor: | SODIUM ION, Transcriptional regulator, LacI family, ... | Authors: | Patskovsky, Y, Toro, R, Bhosle, R, Al Obaidi, N, Chamala, S, Attonito, J.D, Scott Glenn, A, Chowdhury, S, Lafleur, J, Siedel, R.D, Hillerich, B, Love, J, Whalen, K.L, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2014-10-11 | Release date: | 2014-11-19 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.32 Å) | Cite: | Crystal Structure of LacI Transcriptional Regulator Lsei_2103 from Lactobacillus casei, Target EFI-512911 To be Published
|
|
8QEN
| |
8QEO
| |
7M3Q
| Structure of the Smurf2 HECT Domain with a High Affinity Ubiquitin Variant (UbV) | Descriptor: | 1,2-ETHANEDIOL, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, CHLORIDE ION, ... | Authors: | Chowdhury, A, Singer, A.U, Ogunjimi, A.A, Teyra, J, Zhang, W, Sicheri, F, Sidhu, S.S. | Deposit date: | 2021-03-18 | Release date: | 2021-04-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure of the Smurf2 HECT Domain with a High Affinity Ubiquitin Variant (UbV) To be published
|
|
4S3B
| IspG in complex with Intermediate II | Descriptor: | (3S)-1,3-dihydroxy-4-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-2-methylbut-2-ylium, carbokation intermediate, 4-hydroxy-3-methylbut-2-en-1-yl diphosphate synthase, ... | Authors: | Quitterer, F, Frank, A, Wang, K, Rao, G, O'Dowd, B, Li, J, Guerra, F, Abdel-Azeim, S, Bacher, A, Eppinger, J, Oldfield, E, Groll, M. | Deposit date: | 2015-01-26 | Release date: | 2015-04-29 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Atomic-Resolution Structures of Discrete Stages on the Reaction Coordinate of the [Fe4S4] Enzyme IspG (GcpE). J.Mol.Biol., 427, 2015
|
|
6ISL
| SnoaL-like cyclase XimE with its product xiamenmycin B | Descriptor: | (2R,3S)-2-methyl-2-(4-methylpent-3-enyl)-3-oxidanyl-3,4-dihydrochromene-6-carboxylic acid, XimE, SnoaL-like domain protein | Authors: | He, B, Zhou, T, Bu, X, Weng, J, Xu, J, Lin, S, Zheng, J, Zhao, Y, Xu, M. | Deposit date: | 2018-11-16 | Release date: | 2019-11-20 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Enzymatic Pyran Formation Involved in Xiamenmycin Biosynthesis Acs Catalysis, 9, 2019
|
|
3MDZ
| Crystal Structure of Human Carbonic Anhydrase VII [isoform 1], CA7 | Descriptor: | 6-ethoxy-1,3-benzothiazole-2-sulfonamide, Carbonic anhydrase 7, GLYCEROL, ... | Authors: | Ugochukwu, E, Shafqat, N, Pilka, E, Chaikuad, A, Krojer, T, Muniz, J, Kim, J, Bray, J, Bountra, C, Arrowsmith, C.H, Weigelt, J, Edwards, A, von Delft, F, Carpenter, E.P, Yue, W.W, Oppermann, U, Structural Genomics Consortium (SGC) | Deposit date: | 2010-03-31 | Release date: | 2010-06-23 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | Crystal Structure of Human Carbonic Anhydrase VII [isoform 1], CA7 to be published
|
|
8BRT
| Crystal structure of a variant of penicillin G acylase from Bacillaceae i. s. sp. FJAT-27231 with reduced surface entropy and additionally engineered crystal contact | Descriptor: | (R,R)-2,3-BUTANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CALCIUM ION, ... | Authors: | Wichmann, J, Mayer, J, Mattes, H, Lukat, P, Blankenfeldt, W, Biedendieck, R. | Deposit date: | 2022-11-23 | Release date: | 2023-05-03 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Multistep Engineering of a Penicillin G Acylase for Systematic Improvement of Crystallization Efficiency Cryst.Growth Des., 2023
|
|
7MSZ
| Mtb 70SIC in complex with MtbEttA at Trans_R1 state | Descriptor: | 16S rRNA, 23S rRNA, 30S ribosomal protein S10, ... | Authors: | Cui, Z, Zhang, J. | Deposit date: | 2021-05-12 | Release date: | 2022-02-02 | Last modified: | 2024-05-29 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Interplay between an ATP-binding cassette F protein and the ribosome from Mycobacterium tuberculosis. Nat Commun, 13, 2022
|
|
7MSH
| Mtb 70SIC in complex with MtbEttA at Pre_R1 state | Descriptor: | 16S rRNA, 23S rRNA, 30S ribosomal protein S10, ... | Authors: | Cui, Z, Zhang, J. | Deposit date: | 2021-05-11 | Release date: | 2022-02-02 | Last modified: | 2024-05-29 | Method: | ELECTRON MICROSCOPY (3.23 Å) | Cite: | Interplay between an ATP-binding cassette F protein and the ribosome from Mycobacterium tuberculosis. Nat Commun, 13, 2022
|
|
8BRS
| Crystal structure of a variant of penicillin G acylase from Bacillaceae i. s. sp. FJAT-27231 with reduced surface entropy and additionally engineered crystal contact. | Descriptor: | (R,R)-2,3-BUTANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CALCIUM ION, ... | Authors: | Wichmann, J, Mayer, J, Mattes, H, Lukat, P, Blankenfeldt, W, Biedendieck, R. | Deposit date: | 2022-11-23 | Release date: | 2023-05-03 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Multistep Engineering of a Penicillin G Acylase for Systematic Improvement of Crystallization Efficiency Cryst.Growth Des., 2023
|
|