5FTQ
 
 | | Crystal structure of the ALK kinase domain in complex with Cmpd 17 | | Descriptor: | ALK TYROSINE KINASE RECEPTOR, GLYCEROL, N-[5-(3,5-DIFLUOROBENZYL)-1H-INDAZOL-3-YL]-2-[(4-HYDROXYCYCLOHEXYL)AMINO]-4-(4-METHYLPIPERAZIN-1-YL) BENZAMIDE | | Authors: | Bossi, R, Canevari, G, Fasolini, M, Menichincheri, M, Ardini, E, Magnaghi, P, Avanzi, N, Banfi, P, Buffa, L, Ceriani, L, Colombo, M, Corti, L, Donati, D, Felder, E, Fiorelli, C, Fiorentini, F, Galvani, A, Isacchi, A, Lombardi Borgia, A, Marchionni, C, Nesi, M, Orrenius, C, Panzeri, A, Perrone, E, Pesenti, E, Rusconi, L, Saccardo, M.B, Vanotti, E, Orsini, P. | | Deposit date: | 2016-01-14 | | Release date: | 2016-04-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery of Entrectinib: A New 3-Aminoindazole as a Potent Anaplastic Lymphoma Kinase (Alk), C-Ros Oncogene 1 Kinase (Ros1), and Pan-Tropomyosin Receptor Kinases (Pan-Trks) Inhibitor.
J.Med.Chem., 59, 2016
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8QHL
 | | Human Angiotensin-1 converting enzyme N-domain in complex with the lactotripeptide VPP | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme, ... | | Authors: | Gregory, K.S, Cozier, G.E, Acharya, K.R. | | Deposit date: | 2023-09-08 | | Release date: | 2023-11-22 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural insights into the inhibitory mechanism of angiotensin-I-converting enzyme by the lactotripeptides IPP and VPP.
Febs Lett., 598, 2024
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7ZFG
 | | VDR complex with aromatic D-ring analog | | Descriptor: | (1R,3S,5Z)-4-methylidene-5-[(E)-9-methyl-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]-9-oxidanyl-dec-2-enylidene]cyclohexane-1,3-diol, ACETATE ION, Nuclear receptor coactivator 1, ... | | Authors: | Rochel, N. | | Deposit date: | 2022-04-01 | | Release date: | 2022-11-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | Design, Synthesis, Biological Activity, and Structural Analysis of Novel Des-C-Ring and Aromatic-D-Ring Analogues of 1 alpha ,25-Dihydroxyvitamin D 3.
J.Med.Chem., 65, 2022
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6RX5
 | | Trypanosoma brucei PTR1 (TbPTR1) in complex with inhibitor 1 (NMT-C0003) | | Descriptor: | ACETATE ION, GLYCEROL, METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL](METHYL)AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE, ... | | Authors: | Landi, G, Pozzi, C, Mangani, S. | | Deposit date: | 2019-06-07 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Multitarget, Selective Compound Design Yields Potent Inhibitors of a Kinetoplastid Pteridine Reductase 1.
J.Med.Chem., 65, 2022
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5GSS
 | | HUMAN GLUTATHIONE S-TRANSFERASE P1-1, COMPLEX WITH GLUTATHIONE | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, GLUTATHIONE, GLUTATHIONE S-TRANSFERASE P1-1 | | Authors: | Oakley, A, Parker, M. | | Deposit date: | 1997-08-11 | | Release date: | 1998-09-16 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | The structures of human glutathione transferase P1-1 in complex with glutathione and various inhibitors at high resolution.
J.Mol.Biol., 274, 1997
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8GPC
 | | Crystal structure of NDM-1 at pH5.5 (Succinate) in complex with hydrolyzed ampicillin | | Descriptor: | (2R,4S)-2-[(R)-{[(2R)-2-amino-2-phenylacetyl]amino}(carboxy)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid, Metallo beta lactamase NDM-1, SODIUM ION, ... | | Authors: | Shi, X, Dai, Y, Zhang, Q, Liu, W. | | Deposit date: | 2022-08-26 | | Release date: | 2023-08-30 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Interplay between the beta-lactam side chain and an active-site mobile loop of NDM-1 in penicillin hydrolysis as a potential target for mechanism-based inhibitor design.
Int.J.Biol.Macromol., 262, 2024
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7ADV
 | | Crystal structure of the Prototype Foamy Virus (PFV) intasome in complex with magnesium and the INSTI XZ447 (compound 6v) | | Descriptor: | 4-azanyl-~{N}-[[2,4-bis(fluoranyl)phenyl]methyl]-6-[2-(2-morpholin-4-ylethylsulfonyl)ethyl]-1-oxidanyl-2-oxidanylidene-1,8-naphthyridine-3-carboxamide, DNA (5'-D(*AP*TP*TP*GP*TP*CP*AP*TP*GP*GP*AP*AP*TP*TP*TP*CP*GP*CP*A)-3'), DNA (5'-D(*TP*GP*CP*GP*AP*AP*AP*TP*TP*CP*CP*AP*TP*GP*AP*CP*A)-3'), ... | | Authors: | Pye, V.E, Cherepanov, P. | | Deposit date: | 2020-09-16 | | Release date: | 2021-03-24 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | HIV-1 Integrase Inhibitors with Modifications That Affect Their Potencies against Drug Resistant Integrase Mutants.
Acs Infect Dis., 7, 2021
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3KGX
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6JLR
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8GPE
 | | Crystal structure of NDM-1 at pH5.5 (Succinate) in complex with hydrolyzed penicillin G | | Descriptor: | (2R,4S)-2-{(R)-carboxy[(phenylacetyl)amino]methyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid, Metallo beta lactamase NDM-1, POTASSIUM ION, ... | | Authors: | Shi, X, Dai, Y, Zhang, Q, Liu, W. | | Deposit date: | 2022-08-26 | | Release date: | 2023-08-30 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Interplay between the beta-lactam side chain and an active-site mobile loop of NDM-1 in penicillin hydrolysis as a potential target for mechanism-based inhibitor design.
Int.J.Biol.Macromol., 262, 2024
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9J5V
 | | Human Lysophosphatidic Acid Receptor 1-Gi complex bound to CpY | | Descriptor: | CpY, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | | Authors: | Akasaka, H, Shihoya, W, Nureki, O. | | Deposit date: | 2024-08-13 | | Release date: | 2024-11-27 | | Last modified: | 2025-07-02 | | Method: | ELECTRON MICROSCOPY (2.86 Å) | | Cite: | Structural mechanisms of potent lysophosphatidic acid receptor 1 activation by nonlipid basic agonists.
Commun Biol, 7, 2024
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5CD2
 | | The crystal structure of endo-1,4-D-glucanase from Vibrio fischeri ES114 | | Descriptor: | CHLORIDE ION, Endo-1,4-D-glucanase, GLYCEROL, ... | | Authors: | Tan, K, Li, H, Endres, M, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2015-07-02 | | Release date: | 2015-07-22 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | The crystal structure of endo-1,4-D-glucanase from Vibrio fischeri ES114
To Be Published
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3KEZ
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6YBK
 | | Structure of MBP-Mcl-1 in complex with compound 4d | | Descriptor: | (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(pyrazin-2-ylmethoxy)phenyl]propanoic acid, CHLORIDE ION, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, ... | | Authors: | Dokurno, P, Surgenor, A.E, Murray, J.B. | | Deposit date: | 2020-03-17 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of S64315, a Potent and Selective Mcl-1 Inhibitor.
J.Med.Chem., 63, 2020
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8E1P
 | | Crystal structure of BG505 SOSIP.v4.1-GT1.2 trimer in complex with gl-PGV20 and PGT124 Fabs | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, BG505-SOSIP.v4.1-GT1.2gp120, ... | | Authors: | Sarkar, A, Kumar, S, Wilson, I.A. | | Deposit date: | 2022-08-11 | | Release date: | 2023-06-21 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (3.82 Å) | | Cite: | Germline-targeting HIV-1 Env vaccination induces VRC01-class antibodies with rare insertions.
Cell Rep Med, 4, 2023
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3KRE
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3KS7
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5DWF
 | | Crystal structure of the complex of Peptidoglycan recognition protein, PGRP-S from camel with ethylene glycol at 1.83 A resolution | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, L(+)-TARTARIC ACID, ... | | Authors: | Singh, P.K, Yadav, S.P, Sharma, P, Kaur, P, Sharma, S, Singh, T.P. | | Deposit date: | 2015-09-22 | | Release date: | 2015-10-14 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Crystal structure of the complex of Peptidoglycan recognition protein, PGRP-S from camel with ethylene glycol at 1.83 A resolution
To Be Published
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3KLI
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7WCQ
 | | Crystal structure of HIV-1 protease in complex with lactam derivative 1 | | Descriptor: | (3R,4R)-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(4-methylsulfonylphenyl)-4-oxidanyl-pyrrolidin-2-one, Protease | | Authors: | Kojima, E, Iimuro, A, Nakajima, M, Kinuta, H, Asada, N, Sako, Y, Nakata, Z, Uemura, K, Arita, S, Miki, S, Wakasa-Morimoto, C, Tachibana, Y, Fumoto, M. | | Deposit date: | 2021-12-20 | | Release date: | 2022-11-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.011 Å) | | Cite: | Pocket-to-Lead: Structure-Based De Novo Design of Novel Non-peptidic HIV-1 Protease Inhibitors Using the Ligand Binding Pocket as a Template.
J.Med.Chem., 65, 2022
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5JRM
 | | Crystal Structure of a Xylanase at 1.56 Angstroem resolution | | Descriptor: | Endo-1,4-beta-xylanase, GLYCEROL, SULFATE ION | | Authors: | Gomez, S, Payne, A.M, Savko, M, Fox, G.C, Shepard, W.E, Fernandez, F.J, Vega, M.C. | | Deposit date: | 2016-05-06 | | Release date: | 2017-05-24 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Structural and functional characterization of a highly stable endo-beta-1,4-xylanase from Fusarium oxysporum and its development as an efficient immobilized biocatalyst.
Biotechnol Biofuels, 9, 2016
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5GZ7
 | | Crystal Structure of the complex of Ribosome Inactivating Protein with 1,2-ethanediol at 1.95 Angstrom resolution | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | | Authors: | Tiwari, P, Pandey, S.N, Kaur, P, Sharma, S, Singh, T.P. | | Deposit date: | 2016-09-26 | | Release date: | 2016-10-26 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal Structure of the complex of Ribosome Inactivating Protein with 1,2-ethanediol at 1.95 Angstrom resolution.
To Be Published
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7LW1
 | | Human phosphofructokinase-1 liver type bound to activator NA-11 | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 6-O-phosphono-beta-D-fructofuranose, ADENOSINE-5'-DIPHOSPHATE, ... | | Authors: | Lynch, E.M, Kollman, J.M, Webb, B. | | Deposit date: | 2021-02-27 | | Release date: | 2022-01-26 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Selective activation of PFKL suppresses the phagocytic oxidative burst.
Cell, 184, 2021
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5E1B
 | | Crystal structure of NRMT1 in complex with SPKRIA peptide | | Descriptor: | GLYCEROL, N-terminal Xaa-Pro-Lys N-methyltransferase 1, RCC1, ... | | Authors: | Dong, C, Tempel, W, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-09-29 | | Release date: | 2015-10-28 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structural basis for substrate recognition by the human N-terminal methyltransferase 1.
Genes Dev., 29, 2015
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3KLG
 | | Crystal structure of AZT-resistant HIV-1 Reverse Transcriptase crosslinked to pre-translocation AZTMP-Terminated DNA (COMPLEX N) | | Descriptor: | DNA (5'-D(*A*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*AP*(ATM))-3'), DNA (5'-D(*AP*T*GP*CP*AP*TP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*GP*TP*G)-3'), Reverse transcriptase/ribonuclease H, ... | | Authors: | Tu, X, Sarafianos, S.G, Arnold, E. | | Deposit date: | 2009-11-07 | | Release date: | 2010-09-22 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (3.65 Å) | | Cite: | Structural basis of HIV-1 resistance to AZT by excision.
Nat.Struct.Mol.Biol., 17, 2010
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