6VTA
| Aminoglycoside N-2'-Acetyltransferase-Ia [AAC(2')-Ia] in complex with amikacin and acetyl-CoA | Descriptor: | (2S)-N-[(1R,2S,3S,4R,5S)-4-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-azanyl-2-[(2S,3R,4S,5S ,6R)-4-azanyl-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-cyclohexyl]-4-azanyl-2-oxidanyl-butanamide, ACETYL COENZYME *A, Aminoglycoside 2'-N-acetyltransferase | Authors: | Bassenden, A.V, Berghuis, A.M. | Deposit date: | 2020-02-12 | Release date: | 2021-06-02 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Structural and phylogenetic analyses of resistance to next-generation aminoglycosides conferred by AAC(2') enzymes. Sci Rep, 11, 2021
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8II4
| Crystal structure of V30M-TTR in complex with 6-hydroxy BBM | Descriptor: | Transthyretin, [3,5-bis(bromanyl)-4-oxidanyl-phenyl]-(2-ethyl-6-oxidanyl-1-benzofuran-3-yl)methanone | Authors: | Yokoyama, T. | Deposit date: | 2023-02-24 | Release date: | 2023-06-28 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.499 Å) | Cite: | Benziodarone and 6-hydroxybenziodarone are potent and selective inhibitors of transthyretin amyloidogenesis. Bioorg.Med.Chem., 90, 2023
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8II2
| Crystal structure of V30M-TTR in complex with BBM | Descriptor: | CALCIUM ION, Transthyretin, [3,5-bis(bromanyl)-4-oxidanyl-phenyl]-(2-ethyl-1-benzofuran-3-yl)methanone | Authors: | Yokoyama, T. | Deposit date: | 2023-02-24 | Release date: | 2023-06-28 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.798 Å) | Cite: | Benziodarone and 6-hydroxybenziodarone are potent and selective inhibitors of transthyretin amyloidogenesis. Bioorg.Med.Chem., 90, 2023
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4KCG
| Human dCK C4S-S74E mutant in complex with UDP and the DI-39 inhibitor | Descriptor: | Deoxycytidine kinase, N-{2-[5-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]ethyl}methanesulfonamide, URIDINE-5'-DIPHOSPHATE | Authors: | Nomme, J, Lavie, A. | Deposit date: | 2013-04-24 | Release date: | 2014-03-12 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Co-targeting of convergent nucleotide biosynthetic pathways for leukemia eradication. J.Exp.Med., 211, 2014
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5ZGF
| Crystal structure of NDM-1 Q123G mutant | Descriptor: | HYDROXIDE ION, Metallo-beta-lactamase type 2, ZINC ION | Authors: | Zhang, H, Hao, Q. | Deposit date: | 2018-03-08 | Release date: | 2018-08-22 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Active-Site Conformational Fluctuations Promote the Enzymatic Activity of NDM-1. Antimicrob. Agents Chemother., 62, 2018
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5ZGI
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5ZGX
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5SXC
| Crystal Structure of PI3Kalpha in complex with fragment 8 | Descriptor: | 5-FLUOROURACIL, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | Deposit date: | 2016-08-09 | Release date: | 2017-02-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.55 Å) | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
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5G44
| Ligand complex of RORg LBD | Descriptor: | (4-pyrimidin-5-ylphenyl)methanol, 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide, 8-methoxy-2,3-dimethylquinoxalin-5-ol, ... | Authors: | Xue, Y, Guo, H, Hillertz, P. | Deposit date: | 2016-05-04 | Release date: | 2016-08-03 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Fragment Screening of Rorgammat Using Cocktail Crystallography: Identification of Simultaneous Binding of Multiple Fragments. Chemmedchem, 11, 2016
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5G1Z
| Plasmodium vivax N-myristoyltransferase in complex with a quinoline inhibitor (compound 1) | Descriptor: | 2-oxopentadecyl-CoA, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Goncalves, V, Brannigan, J.A, Laporte, A, Bell, A.S, Roberts, S.M, Wilkinson, A.J, Leatherbarrow, R.J, Tate, E.W. | Deposit date: | 2016-04-06 | Release date: | 2017-02-15 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structure-guided optimization of quinoline inhibitors of Plasmodium N-myristoyltransferase. Medchemcomm, 8, 2017
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5G20
| Leishmania major N-myristoyltransferase in complex with a quinoline inhibitor (compound 19). | Descriptor: | 6-(BENZYLOXY)-4-(ETHYLSULFANYL)-3-[(MORPHOLIN-4-YL), DIMETHYL SULFOXIDE, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, ... | Authors: | Goncalves, V, Brannigan, J.A, Laporte, A, Bell, A.S, Roberts, S.M, Wilkinson, A.J, Leatherbarrow, R.J, Tate, E.W. | Deposit date: | 2016-04-06 | Release date: | 2017-02-15 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Structure-guided optimization of quinoline inhibitors of Plasmodium N-myristoyltransferase. Medchemcomm, 8, 2017
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6WCX
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5SX8
| Crystal Structure of PI3Kalpha in complex with fragments 12 and 15 | Descriptor: | 6-methylpyridin-2-amine, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, ... | Authors: | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | Deposit date: | 2016-08-09 | Release date: | 2017-02-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.47 Å) | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
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5SXJ
| Crystal Structure of PI3Kalpha in complex with fragment 29 | Descriptor: | BENZHYDROXAMIC ACID, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | Deposit date: | 2016-08-09 | Release date: | 2017-02-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.42 Å) | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
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5G22
| Plasmodium vivax N-myristoyltransferase in complex with a quinoline inhibitor (compound 26) | Descriptor: | 2-oxopentadecyl-CoA, CHLORIDE ION, ETHYL 4-[(2-CYANOETHYL)SULFANYL]-6-{[6-(PIPERAZIN-1-YL), ... | Authors: | Goncalves, V, Brannigan, J.A, Laporte, A, Bell, A.S, Roberts, S.M, Wilkinson, A.J, Leatherbarrow, R.J, Tate, E.W. | Deposit date: | 2016-04-06 | Release date: | 2017-02-15 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | Structure-guided optimization of quinoline inhibitors of Plasmodium N-myristoyltransferase. Medchemcomm, 8, 2017
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7AL0
| Crystal Structure of Heymonin, a Novel Frog-derived Peptide | Descriptor: | CHLORIDE ION, Heymonin | Authors: | Kascakova, B, Prudnikova, T, Kuta Smatanova, I, Xu, X. | Deposit date: | 2020-10-03 | Release date: | 2021-04-21 | Last modified: | 2021-05-05 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Characterization and functional analysis of cathelicidin-MH, a novel frog-derived peptide with anti-septicemic properties. Elife, 10, 2021
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7B1P
| Crystal Structure of Human BACE-1 in Complex with Compound 38a (NB-854) | Descriptor: | Beta-secretase 1, ~{N}-[3-[(3~{R},6~{R})-5-azanyl-3,6-dimethyl-6-(trifluoromethyl)-2~{H}-1,4-oxazin-3-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide | Authors: | Rondeau, J.M, Wirth, E. | Deposit date: | 2020-11-25 | Release date: | 2021-04-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Synthesis of the Potent, Selective, and Efficacious beta-Secretase (BACE1) Inhibitor NB-360. J.Med.Chem., 64, 2021
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7AUE
| Melanocortin receptor 4 (MC4R) Gs protein complex | Descriptor: | AMINOSERINE, CALCIUM ION, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | Authors: | Degtjarik, O, Israeli, H, Prabahar, V, Shalev-Benami, M. | Deposit date: | 2020-11-02 | Release date: | 2021-04-28 | Last modified: | 2023-03-15 | Method: | ELECTRON MICROSCOPY (2.97 Å) | Cite: | Structure reveals the activation mechanism of the MC4 receptor to initiate satiation signaling. Science, 372, 2021
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5H7Z
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7B1Q
| Crystal Structure of Human BACE-1 in Complex with Compound NB-360 (compound 54) | Descriptor: | Beta-secretase 1, ~{N}-[3-[(3~{R},6~{R})-5-azanyl-3,6-dimethyl-6-(trifluoromethyl)-2~{H}-1,4-oxazin-3-yl]-4-fluoranyl-phenyl]-5-cyano-3-methyl-pyridine-2-carboxamide | Authors: | Rondeau, J.M, Wirth, E. | Deposit date: | 2020-11-25 | Release date: | 2021-04-28 | Last modified: | 2021-05-05 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Synthesis of the Potent, Selective, and Efficacious beta-Secretase (BACE1) Inhibitor NB-360. J.Med.Chem., 64, 2021
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7B1E
| BACE1 IN COMPLEX WITH compound 3 (NB-641) | Descriptor: | Beta-secretase 1, ~{N}-[3-[(4~{S})-2-azanyl-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide | Authors: | Rondeau, J.M, Wirth, E. | Deposit date: | 2020-11-24 | Release date: | 2021-04-28 | Last modified: | 2021-05-05 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Synthesis of the Potent, Selective, and Efficacious beta-Secretase (BACE1) Inhibitor NB-360. J.Med.Chem., 64, 2021
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5HCG
| CRYSTAL STRUCTURE OF FREE-CODV. | Descriptor: | CODV heavy-chain, CODV light chain | Authors: | Vallee, F, Dupuy, A, Rak, A. | Deposit date: | 2016-01-04 | Release date: | 2016-03-30 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.68 Å) | Cite: | CODV-Ig, a universal bispecific tetravalent and multifunctional immunoglobulin format for medical applications. Mabs, 8, 2016
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5Z32
| LPS bound solution NMR structure of WS2-VR18 | Descriptor: | VAL-ALA-ARG-GLY-TRP-GLY-ARG-LYS-CYS-PRO-LEU-PHE-GLY-LYS-ASN-LYS-SER-ARG | Authors: | Bhunia, A, Mohid, S.A. | Deposit date: | 2018-01-05 | Release date: | 2019-02-06 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Application of tungsten disulfide quantum dot-conjugated antimicrobial peptides in bio-imaging and antimicrobial therapy. Colloids Surf B Biointerfaces, 176, 2019
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6WRP
| Crystal Structure of PI3-E12 Fab, An Antibody Against Human Parainfluenza Virus Type III | Descriptor: | 1,2-ETHANEDIOL, AMMONIUM ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Weidle, C, Pancera, M. | Deposit date: | 2020-04-29 | Release date: | 2021-05-05 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Protective antibodies against human parainfluenza virus type 3 infection. Mabs, 13, 2021
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4HBM
| Ordering of the N Terminus of Human MDM2 by Small Molecule Inhibitors | Descriptor: | E3 ubiquitin-protein ligase Mdm2, {(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-2-oxopiperidin-3-yl}acetic acid | Authors: | Huang, X. | Deposit date: | 2012-09-28 | Release date: | 2012-10-17 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Ordering of the N-terminus of human MDM2 by small molecule inhibitors. J.Am.Chem.Soc., 134, 2012
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