6EB1
| HIV-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-tert-butoxy[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-1-phenylisoquinolin-4-yl]acetic acid | Descriptor: | (2S)-tert-butoxy[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-1-phenylisoquinolin-4-yl]acetic acid, Integrase | Authors: | Lindenberger, J.J, Kobe, M, Kvaratskhelia, M. | Deposit date: | 2018-08-03 | Release date: | 2019-03-06 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | An Isoquinoline Scaffold as a Novel Class of Allosteric HIV-1 Integrase Inhibitors. ACS Med Chem Lett, 10, 2019
|
|
6C1U
| MBD2 in complex with a deoxy-oligonucleotide | Descriptor: | 12-mer DNA, Methyl-CpG-binding domain protein 2, UNKNOWN ATOM OR ION | Authors: | Lei, M, Tempel, W, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | Deposit date: | 2018-01-05 | Release date: | 2018-02-14 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural basis for the ability of MBD domains to bind methyl-CG and TG sites in DNA. J. Biol. Chem., 293, 2018
|
|
6R2D
| Crystal structure of the SucA domain of Mycobacterium smegmatis KGD after soaking with succinylphosphonate phosphonoethyl ester, followed by temperature increase | Descriptor: | (4~{S})-4-[(2~{R})-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-2~{H}-1,3-thiazol-2-yl]-4-[ethoxy(oxidanyl)phosphoryl]-4-oxidanyl-butanoic acid, CALCIUM ION, MAGNESIUM ION, ... | Authors: | Wagner, T, Alzari, P.M, Bellinzoni, M. | Deposit date: | 2019-03-15 | Release date: | 2019-09-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Conformational transitions in the active site of mycobacterial 2-oxoglutarate dehydrogenase upon binding phosphonate analogues of 2-oxoglutarate: From a Michaelis-like complex to ThDP adducts. J.Struct.Biol., 208, 2019
|
|
6RC4
| |
7NRG
| |
5OQU
| The crystal structure of CK2alpha in complex with compound 5 | Descriptor: | ACETATE ION, ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, ... | Authors: | Brear, P, De Fusco, C, Iegre, J, Yoshida, M, Mitchell, S, Rossmann, M, Carro, L, Sore, H, Hyvonen, M, Spring, D. | Deposit date: | 2017-08-14 | Release date: | 2018-02-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.324 Å) | Cite: | Second-generation CK2 alpha inhibitors targeting the alpha D pocket. Chem Sci, 9, 2018
|
|
7NS7
| |
6RCK
| Crystal structure of the OmpK36 GD insertion chimera from Klebsiella pneumonia | Descriptor: | (2S)-3-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-[(6E)-HEXADEC-6-ENOYLOXY]PROPYL (8E)-OCTADEC-8-ENOATE, (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, LAURYL DIMETHYLAMINE-N-OXIDE, ... | Authors: | Beis, K, Romano, M, Kwong, J. | Deposit date: | 2019-04-11 | Release date: | 2019-09-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.029 Å) | Cite: | OmpK36-mediated Carbapenem resistance attenuates ST258 Klebsiella pneumoniae in vivo. Nat Commun, 10, 2019
|
|
1IVE
| STRUCTURES OF AROMATIC INHIBITORS OF INFLUENZA VIRUS NEURAMINIDASE | Descriptor: | 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(ACETYLAMINO)-3-AMINO BENZOIC ACID, ... | Authors: | Jedrzejas, M.J, Luo, M. | Deposit date: | 1994-12-12 | Release date: | 1995-03-31 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structures of aromatic inhibitors of influenza virus neuraminidase. Biochemistry, 34, 1995
|
|
6R2C
| Crystal structure of the SucA domain of Mycobacterium smegmatis KGD after soaking with succinylphosphonate phosphonoethyl ester (PESP) | Descriptor: | 4-[ethoxy(oxidanyl)phosphoryl]-4-oxidanylidene-butanoic acid, CALCIUM ION, MAGNESIUM ION, ... | Authors: | Wagner, T, Alzari, P.M, Bellinzoni, M. | Deposit date: | 2019-03-15 | Release date: | 2019-09-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Conformational transitions in the active site of mycobacterial 2-oxoglutarate dehydrogenase upon binding phosphonate analogues of 2-oxoglutarate: From a Michaelis-like complex to ThDP adducts. J.Struct.Biol., 208, 2019
|
|
5VIE
| Electrophilic probes for deciphering substrate recognition by O-GlcNAc transferase | Descriptor: | 2-{[(2E)-4-chlorobut-2-enoyl]amino}-2-deoxy-beta-D-glucopyranose, 2-{[(2E)-but-2-enoyl]amino}-2-deoxy-beta-D-glucopyranose, CKII, ... | Authors: | Jiang, J, Li, B, Hu, C.-W, Worth, M, Fan, D, Li, H. | Deposit date: | 2017-04-15 | Release date: | 2017-10-18 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Electrophilic probes for deciphering substrate recognition by O-GlcNAc transferase. Nat. Chem. Biol., 13, 2017
|
|
6R2B
| Crystal structure of the SucA domain of Mycobacterium smegmatis KGD after soaking with succinylphosphonate | Descriptor: | (4~{S})-4-[(2~{R})-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-2~{H}-1,3-thiazol-2-yl]-4-oxidanyl-4-phosphono-butanoic acid, CALCIUM ION, MAGNESIUM ION, ... | Authors: | Wagner, T, Alzari, P.M, Bellinzoni, M. | Deposit date: | 2019-03-15 | Release date: | 2019-09-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Conformational transitions in the active site of mycobacterial 2-oxoglutarate dehydrogenase upon binding phosphonate analogues of 2-oxoglutarate: From a Michaelis-like complex to ThDP adducts. J.Struct.Biol., 208, 2019
|
|
5OUL
| The crystal structure of CK2alpha in complex with compound 9 | Descriptor: | ACETATE ION, Casein kinase II subunit alpha, [3-chloranyl-4-(3-fluorophenyl)phenyl]methanamine, ... | Authors: | Brear, P, De Fusco, C, Iegre, J, Yoshida, M, Mitchell, S, Rossmann, M, Carro, L, Sore, H, Hyvonen, M, Spring, D. | Deposit date: | 2017-08-24 | Release date: | 2018-02-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Second-generation CK2 alpha inhibitors targeting the alpha D pocket. Chem Sci, 9, 2018
|
|
6BRU
| Crystal Structure of the Human vaccinia-related kinase bound to a (S)-2-phenylaminopteridinone inhibitor | Descriptor: | (7S)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7,8-trimethyl-7,8-dihydropteridin-6(5H)-one, 1,2-ETHANEDIOL, SULFATE ION, ... | Authors: | Counago, R.M, dos Reis, C.V, de Souza, G.P, Aquino, B, Azevedo, A, Guimaraes, C, Mascarello, A, Gama, F, Ferreira, M, Massirer, K.B, Arruda, P, Edwards, A.M, Elkins, J.M, Structural Genomics Consortium (SGC) | Deposit date: | 2017-12-01 | Release date: | 2017-12-13 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal Structure of the Human vaccinia-related kinase bound to a (S)-2-phenylaminopteridinone inhibitor To Be Published
|
|
1SKI
| Structure of the antimicrobial hexapeptide cyc-(RRYYRF) bound to DPC micelles | Descriptor: | cyclic hexapeptide RRYYRF | Authors: | Appelt, C, Soderhall, J.A, Bienert, M, Dathe, M, Schmieder, P. | Deposit date: | 2004-03-05 | Release date: | 2005-03-15 | Last modified: | 2022-03-02 | Method: | SOLUTION NMR | Cite: | Structure of the antimicrobial, cationic hexapeptide cyclo(RRWWRF) and its analogues in solution and bound to detergent micelles. Chembiochem, 6, 2005
|
|
6BJ6
| Crystal Structure of Purine Nucleoside Phosphorylase Isoform 2 from Schistosoma mansoni in complex with 2-{[(S)-benzenesulfinyl]methyl}benzoic acid | Descriptor: | 2-{[(S)-phenylsulfinyl]methyl}benzoic acid, DIMETHYL SULFOXIDE, Purine nucleoside phosphorylase | Authors: | Faheem, M, Neto, J.B, Collins, P, Pearce, N.M, Valadares, N.F, Bird, L, Pereira, H.M, Delft, F.V, Barbosa, J.A.R.G. | Deposit date: | 2017-11-05 | Release date: | 2018-11-07 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Crystal Structure of Purine Nucleoside Phosphorylase Isoform 2 from Schistosoma mansoni in complex with 2-{[(S)-benzenesulfinyl]methyl}benzoic acid To Be Published
|
|
6BJY
| VSV Nucleocapsid with Polyamide Bound | Descriptor: | 4-{[4-(acetylamino)-1-methyl-1H-pyrrole-2-carbonyl]amino}-1-methyl-N-{4-[(1-methyl-1H-pyrrol-3-yl)amino]-4-oxobutyl}-1H-imidazole-2-carboxamide, Nucleoprotein, RNA (45-MER), ... | Authors: | Gumpper, R.H, Luo, M. | Deposit date: | 2017-11-07 | Release date: | 2018-02-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.46 Å) | Cite: | A Polyamide Inhibits Replication of Vesicular Stomatitis Virus by Targeting RNA in the Nucleocapsid. J. Virol., 92, 2018
|
|
5VPD
| Transcription factor FosB/JunD bZIP domain in its oxidized form, type-III crystal | Descriptor: | CHLORIDE ION, Protein fosB, SODIUM ION, ... | Authors: | Yin, Z, Machius, M, Rudenko, G. | Deposit date: | 2017-05-04 | Release date: | 2017-09-06 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.79 Å) | Cite: | Activator Protein-1: redox switch controlling structure and DNA-binding. Nucleic Acids Res., 45, 2017
|
|
7O04
| |
5VPJ
| The crystal structure of a thioesteras from Actinomadura verrucosospora. | Descriptor: | CHLORIDE ION, TETRAETHYLENE GLYCOL, Thioesterase | Authors: | Tan, K, Joachimiak, G, Endres, M, Phillips Jr, G.N, Joachmiak, A, Midwest Center for Structural Genomics (MCSG), Enzyme Discovery for Natural Product Biosynthesis (NatPro) | Deposit date: | 2017-05-05 | Release date: | 2017-07-19 | Last modified: | 2019-12-04 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | The crystal structure of a thioesteras from Actinomadura verrucosospora. To Be Published
|
|
7O05
| |
2P1J
| Crystal structure of a polC-type DNA polymerase III exonuclease domain from Thermotoga maritima | Descriptor: | DNA polymerase III polC-type | Authors: | Bonanno, J.B, Rutter, M, Bain, K.T, Izuka, M, Sridhar, V, Smith, D, Wasserman, S, Sauder, J.M, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | Deposit date: | 2007-03-05 | Release date: | 2007-03-20 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal structure of a polC-type DNA polymerase III exonuclease domain from Thermotoga maritima To be Published
|
|
5VEP
| MOUSE KYNURENINE AMINOTRANSFERASE III, RE-REFINEMENT OF THE PDB STRUCTURE 3E2F | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Wlodawer, A, Dauter, Z, Minor, W, Stanfield, R, Porebski, P, Jaskolski, M, Pozharski, E, Weichenberger, C.X, Rupp, B. | Deposit date: | 2017-04-05 | Release date: | 2017-11-29 | Last modified: | 2022-04-13 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Detect, correct, retract: How to manage incorrect structural models. FEBS J., 285, 2018
|
|
7O36
| |
5VF5
| Crystal structure of the vicilin from Solanum melongena, re-refinement | Descriptor: | ACETATE ION, COPPER (II) ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Porebski, P.J, Wlodawer, A, Dauter, Z, Minor, W, Stanfield, R, Jaskolski, M, Pozharski, E, Weichenberger, C.X, Rupp, B. | Deposit date: | 2017-04-06 | Release date: | 2017-12-06 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Detect, correct, retract: How to manage incorrect structural models. FEBS J., 285, 2018
|
|