4UFZ
| Synthesis of Novel NAD Dependant DNA Ligase Inhibitors via Negishi Cross-Coupling: Development of SAR and Resistance Studies | Descriptor: | 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide, 5,7-bis(azanyl)-2-tert-butyl-4-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carbonitrile, DNA LIGASE | Authors: | Murphy-Benenato, K.E, Boriack-Sjodin, P.A, Martinez-Botella, G, Carcanague, D, Gingipali, L, Gowravaram, M, Harang, J, Hale, M, Ioannidis, G, Jahic, H, Johnstone, M, Kutschke, A, Laganas, V.A, Loch, J, Oguto, H, Patel, S.J. | Deposit date: | 2015-03-20 | Release date: | 2015-10-28 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Negishi Cross-Coupling Enabled Synthesis of Novel Nad(+)-Dependent DNA Ligase Inhibitors and Sar Development. Bioorg.Med.Chem.Lett., 25, 2015
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1DU6
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1LFU
| NMR Solution Structure of the Extended PBX Homeodomain Bound to DNA | Descriptor: | 5'-D(*GP*CP*GP*CP*AP*TP*GP*AP*TP*TP*GP*CP*CP*C)-3', 5'-D(*GP*GP*GP*CP*AP*AP*TP*CP*AP*TP*GP*CP*GP*C)-3', homeobox protein PBX1 | Authors: | Sprules, T, Green, N, Featherstone, M, Gehring, K. | Deposit date: | 2002-04-12 | Release date: | 2003-01-14 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Lock and Key Binding of the HOX YPWM Peptide to the PBX Homeodomain J.Biol.Chem., 278, 2003
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8FK6
| Crystal Structure of the Tick Evasin EVA-AAM1001(Y44A) Complexed to Human Chemokine CCL7 | Descriptor: | C-C motif chemokine 7, Evasin P1243 | Authors: | Devkota, S.R, Bhusal, R.P, Aryal, P, Wilce, M.C.J, Stone, M.J. | Deposit date: | 2022-12-20 | Release date: | 2023-03-29 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Engineering broad-spectrum inhibitors of inflammatory chemokines from subclass A3 tick evasins. Nat Commun, 14, 2023
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7SCT
| Crystal Structure of the Tick Evasin EVA-AAM1001 Complexed to Human Chemokine CCL16 | Descriptor: | C-C motif chemokine 16, Evasin P1243 | Authors: | Devkota, S.R, Bhusal, R.P, Aryal, P, Wilce, M.C.J, Stone, M.J. | Deposit date: | 2021-09-29 | Release date: | 2023-03-29 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Engineering broad-spectrum inhibitors of inflammatory chemokines from subclass A3 tick evasins. Nat Commun, 14, 2023
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7SCV
| Crystal Structure of the Tick Evasin EVA-AAM1001 Complexed to Human Chemokine CCL17 | Descriptor: | C-C motif chemokine 17, Evasin P1243 | Authors: | Devkota, S.R, Bhusal, R.P, Aryal, P, Wilce, M.C.J, Stone, M.J. | Deposit date: | 2021-09-29 | Release date: | 2023-03-29 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Engineering broad-spectrum inhibitors of inflammatory chemokines from subclass A3 tick evasins. Nat Commun, 14, 2023
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7SCS
| Crystal Structure of the Tick Evasin EVA-AAM1001 Complexed to Human Chemokine CCL11 | Descriptor: | Eotaxin, Evasin P1243 | Authors: | Devkota, S.R, Bhusal, R.P, Aryal, P, Wilce, M.C.J, Stone, M.J. | Deposit date: | 2021-09-29 | Release date: | 2023-03-29 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Engineering broad-spectrum inhibitors of inflammatory chemokines from subclass A3 tick evasins. Nat Commun, 14, 2023
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2MO7
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2N0Q
| N2-dG-IQ modified DNA at the G1 position of the NarI recognition sequence | Descriptor: | DNA_(5'-D(*CP*TP*CP*(IQG)P*GP*CP*GP*CP*CP*AP*TP*C)-3'), DNA_(5'-D(*GP*AP*TP*GP*GP*CP*GP*CP*CP*GP*AP*G)-3') | Authors: | Stavros, K, Hawkins, E, Rizzo, C, Stone, M. | Deposit date: | 2015-03-11 | Release date: | 2015-08-19 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | Base-Displaced Intercalated Conformation of the 2-Amino-3-methylimidazo[4,5-f]quinoline N(2)-dG DNA Adduct Positioned at the Nonreiterated G(1) in the NarI Restriction Site. Chem.Res.Toxicol., 28, 2015
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2MMF
| Solution structure of AGA modified | Descriptor: | DNA_(5'-D(*CP*TP*AP*AP*(FAG)P*AP*TP*TP*CP*A)-3'), DNA_(5'-D(*TP*GP*AP*AP*TP*CP*TP*TP*AP*G)-3') | Authors: | Li, L, Stone, M. | Deposit date: | 2014-03-14 | Release date: | 2015-02-25 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | DNA Sequence Modulates Geometrical Isomerism of the trans-8,9-Dihydro-8-(2,6-diamino-4-oxo-3,4-dihydropyrimid-5-yl-formamido)-9-hydroxy Aflatoxin B1 Adduct. Chem.Res.Toxicol., 28, 2015
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2MMR
| AGC FAPY modified duplex Major isomer | Descriptor: | DNA_(5'-D(*CP*TP*AP*AP*(FAG)P*CP*TP*TP*CP*A)-3'), DNA_(5'-D(*TP*GP*AP*AP*GP*CP*TP*TP*AP*G)-3') | Authors: | Li, L, Stone, M. | Deposit date: | 2014-03-17 | Release date: | 2015-02-25 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | DNA Sequence Modulates Geometrical Isomerism of the trans-8,9-Dihydro-8-(2,6-diamino-4-oxo-3,4-dihydropyrimid-5-yl-formamido)-9-hydroxy Aflatoxin B1 Adduct. Chem.Res.Toxicol., 28, 2015
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2MMQ
| Solution structure of AGT FAPY Modified duplex | Descriptor: | DNA_(5'-D(*CP*TP*AP*AP*(FAG)P*TP*TP*TP*CP*A)-3'), DNA_(5'-D(*TP*GP*AP*AP*AP*CP*TP*TP*AP*G)-3') | Authors: | Li, L, Stone, M. | Deposit date: | 2014-03-17 | Release date: | 2015-02-25 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | DNA Sequence Modulates Geometrical Isomerism of the trans-8,9-Dihydro-8-(2,6-diamino-4-oxo-3,4-dihydropyrimid-5-yl-formamido)-9-hydroxy Aflatoxin B1 Adduct. Chem.Res.Toxicol., 28, 2015
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2MMS
| AG(7-deaza)G FAPY modified duplex | Descriptor: | DNA_(5'-D(*CP*TP*AP*AP*(FAG)P*(7GU)P*TP*TP*CP*A)-3'), DNA_(5'-D(*TP*GP*AP*AP*CP*CP*TP*TP*AP*G)-3') | Authors: | Li, L, Stone, M. | Deposit date: | 2014-03-17 | Release date: | 2015-02-25 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | DNA Sequence Modulates Geometrical Isomerism of the trans-8,9-Dihydro-8-(2,6-diamino-4-oxo-3,4-dihydropyrimid-5-yl-formamido)-9-hydroxy Aflatoxin B1 Adduct. Chem.Res.Toxicol., 28, 2015
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4NAU
| S. aureus CoaD with Inhibitor | Descriptor: | 2-[2-[(1S,2S)-2-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohexyl]-6-ethyl-pyrimidin-4-yl]-4-oxidanyl-6-oxidanylidene-1H-pyrimidine-5-carboxamide, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, Phosphopantetheine adenylyltransferase | Authors: | Lahiri, S.D. | Deposit date: | 2013-10-22 | Release date: | 2014-03-12 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Discovery of Inhibitors of 4'-Phosphopantetheine Adenylyltransferase (PPAT) To Validate PPAT as a Target for Antibacterial Therapy. Antimicrob.Agents Chemother., 57, 2013
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4NAT
| Inhibitors of 4-Phosphopanthetheine Adenylyltransferase | Descriptor: | (1R,2R)-N-(3,4-dichlorobenzyl)-2-(4,6-dimethoxypyrimidin-2-yl)cyclohexanecarboxamide, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ADENOSINE-5'-DIPHOSPHATE, ... | Authors: | Lahiri, S.D. | Deposit date: | 2013-10-22 | Release date: | 2014-03-12 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Discovery of Inhibitors of 4'-Phosphopantetheine Adenylyltransferase (PPAT) To Validate PPAT as a Target for Antibacterial Therapy. Antimicrob.Agents Chemother., 57, 2013
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4NAH
| Inhibitors of 4-Phosphopanthetheine Adenylyltransferase (PPAT) | Descriptor: | 2-[(2-{(1S,2S)-2-[(3,4-dichlorobenzyl)carbamoyl]cyclohexyl}-6-ethylpyrimidin-4-yl)sulfanyl]-1H-imidazole-5-carboxylic acid, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, Phosphopantetheine adenylyltransferase | Authors: | Lahiri, S.D. | Deposit date: | 2013-10-22 | Release date: | 2014-03-12 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Discovery of inhibitors of 4'-phosphopantetheine adenylyltransferase (PPAT) to validate PPAT as a target for antibacterial therapy. Antimicrob.Agents Chemother., 57, 2013
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4J3D
| Pseudomonas aeruginosa LpxC in complex with a hydroxamate inhibitor | Descriptor: | N~1~-hydroxy-N~5~-(3-hydroxypropyl)-N~2~-[4-(phenylethynyl)benzoyl]-L-glutamamide, UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase, ZINC ION | Authors: | Lahiri, S. | Deposit date: | 2013-02-05 | Release date: | 2013-04-03 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Exploring the UDP pocket of LpxC through amino acid analogs. Bioorg.Med.Chem.Lett., 23, 2013
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