9EU8
 
 | | The FK1 domain of FKBP51 in complex with SAFit-analog 15h | | Descriptor: | (4-methyl-1,3-thiazol-5-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate, Peptidyl-prolyl cis-trans isomerase FKBP5 | | Authors: | Meyners, C, Buffa, V, Hausch, F. | | Deposit date: | 2024-03-27 | | Release date: | 2024-06-12 | | Last modified: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | 1,4-Pyrazolyl-Containing SAFit-Analogues are Selective FKBP51 Inhibitors With Improved Ligand Efficiency and Drug-Like Profile.
Chemmedchem, 19, 2024
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9EU7
 | | The FK1 domain of FKBP51 in complex with SAFit-analog 15b | | Descriptor: | (2-methyl-1,3-thiazol-5-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate, Peptidyl-prolyl cis-trans isomerase FKBP5 | | Authors: | Meyners, C, Buffa, V, Hausch, F. | | Deposit date: | 2024-03-27 | | Release date: | 2024-06-12 | | Last modified: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | 1,4-Pyrazolyl-Containing SAFit-Analogues are Selective FKBP51 Inhibitors With Improved Ligand Efficiency and Drug-Like Profile.
Chemmedchem, 19, 2024
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4D4C
 | | The catalytic domain, BcGH76, of Bacillus circulans Aman6 in complex with 1,6-ManDMJ | | Descriptor: | 1,2-ETHANEDIOL, 1-DEOXYMANNOJIRIMYCIN, ALPHA-1,6-MANNANASE, ... | | Authors: | Thompson, A.J, Speciale, G, Iglesias-Fernandez, J, Hakki, Z, Belz, T, Cartmell, A, Spears, R.J, Stepper, J, Gilbert, H.J, Rovira, C, Williams, S.J, Davies, G.J. | | Deposit date: | 2014-10-27 | | Release date: | 2015-03-25 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Evidence for a Boat Conformation at the Transition State of Gh76 Alpha-1,6-Mannanases- Key Enzymes in Bacterial and Fungal Mannoprotein Metabolism
Angew.Chem.Int.Ed.Engl., 54, 2015
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4WUN
 | | Structure of FGFR1 in complex with AZD4547 (N-{3-[2-(3,5-DIMETHOXYPHENYL)ETHYL]-1H-PYRAZOL-5-YL}-4-[(3R,5S)-3,5-DIMETHYLPIPERAZIN-1-YL]BENZAMIDE) at 1.65 angstrom | | Descriptor: | Fibroblast growth factor receptor 1, N-{3-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-5-yl}-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide | | Authors: | Squire, C.J, Yosaatmadja, C.J. | | Deposit date: | 2014-11-02 | | Release date: | 2014-11-19 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | The 1.65 angstrom resolution structure of the complex of AZD4547 with the kinase domain of FGFR1 displays exquisite molecular recognition.
Acta Crystallogr.,Sect.D, 71, 2015
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4WWN
 | | Crystal structure of human PI3K-gamma in complex with (S)-N-(1-(7-fluoro-2-(pyridin-2-yl)quinolin-3-yl)ethyl)-9H-purin-6-amine AMG319 inhibitor | | Descriptor: | N-{(1S)-1-[7-fluoro-2-(pyridin-2-yl)quinolin-3-yl]ethyl}-9H-purin-6-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | | Authors: | Whittington, D.A, Tang, J, Yakowec, P. | | Deposit date: | 2014-11-11 | | Release date: | 2014-12-17 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery and in Vivo Evaluation of (S)-N-(1-(7-Fluoro-2-(pyridin-2-yl)quinolin-3-yl)ethyl)-9H-purin-6-amine (AMG319) and Related PI3K delta Inhibitors for Inflammation and Autoimmune Disease.
J.Med.Chem., 58, 2015
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9EUB
 | | The FK1 domain of FKBP51 in complex with SAFit-analog 24e | | Descriptor: | Peptidyl-prolyl cis-trans isomerase FKBP5, [1-(2-hydroxyethyl)pyrazol-4-yl]methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate | | Authors: | Meyners, C, Buffa, V, Hausch, F. | | Deposit date: | 2024-03-27 | | Release date: | 2024-06-12 | | Last modified: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | 1,4-Pyrazolyl-Containing SAFit-Analogues are Selective FKBP51 Inhibitors With Improved Ligand Efficiency and Drug-Like Profile.
Chemmedchem, 19, 2024
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4XOJ
 | | Structure of bovine trypsin in complex with analogues of sunflower inhibitor 1 (SFTI-1) | | Descriptor: | 1,2-ETHANEDIOL, AMMONIUM ION, CALCIUM ION, ... | | Authors: | Golik, P, Malicki, S, Grudnik, P, Karna, N, Debowski, D, Legowska, A, Wladyka, B, Gitlin, A, Brzozowski, K, Dubin, G, Rolka, K. | | Deposit date: | 2015-01-16 | | Release date: | 2015-08-12 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (0.91 Å) | | Cite: | Investigation of Serine-Proteinase-Catalyzed Peptide Splicing in Analogues of Sunflower Trypsin Inhibitor 1 (SFTI-1).
Chembiochem, 16, 2015
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4D0U
 | | Crystal structure of the fiber head domain of the Atadenovirus snake adenovirus 1, selenomethionine-derivative | | Descriptor: | 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, FIBER PROTEIN, SULFATE ION | | Authors: | Singh, A.K, van Raaij, M.J. | | Deposit date: | 2014-04-30 | | Release date: | 2014-12-17 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal structure of the fibre head domain of the Atadenovirus Snake Adenovirus 1.
PLoS ONE, 9, 2014
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4Y0D
 | | Gamma-aminobutyric acid aminotransferase inactivated by (1S,3S)-3-amino-4-difluoromethylenyl-1-cyclopentanoic acid (CPP-115) | | Descriptor: | (1S)-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopent-3-ene-1,3-dicarboxylic acid, 4-aminobutyrate aminotransferase, mitochondrial, ... | | Authors: | Rui, W, Ruslan, S, Hyunbeom, L, Emma, H.D, Jose, I.J, Neil, K, Richard, B.S, Dali, L. | | Deposit date: | 2015-02-05 | | Release date: | 2015-02-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Mechanism of inactivation of gamma-aminobutyric acid aminotransferase by (1S,3S)-3-amino-4-difluoromethylenyl-1-cyclopentanoic acid (CPP-115)
J. Am. Chem. Soc., 2015
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7YYK
 | | Crystal structure of the O-fucosylated form of TSRs1-3 from the human thrombospondin 1 | | Descriptor: | 1,2-ETHANEDIOL, Thrombospondin-1, alpha-L-fucopyranose | | Authors: | Berardinelli, S.J, Eletsky, A, Valero-Gonzalez, J, Ito, A, Manjunath, R, Hurtado-Guerrero, R, Prestegard, J.R, Woods, R.J, Haltiwanger, R.S. | | Deposit date: | 2022-02-18 | | Release date: | 2022-05-25 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | O-fucosylation stabilizes the TSR3 motif in thrombospondin-1 by interacting with nearby amino acids and protecting a disulfide bond.
J.Biol.Chem., 298, 2022
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6VHG
 | | Crystal structure of phosphorylated RET tyrosine kinase domain complexed with a pyrazolo[1,5-a]pyrimidine inhibitor | | Descriptor: | 3-(3,4-dimethoxyphenyl)-N~5~-(1-methylpiperidin-4-yl)-6-phenylpyrazolo[1,5-a]pyrimidine-5,7-diamine, ACETATE ION, CHLORIDE ION, ... | | Authors: | Lee, C.C, Spraggon, G. | | Deposit date: | 2020-01-09 | | Release date: | 2020-02-26 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.303 Å) | | Cite: | Efficacy and Tolerability of Pyrazolo[1,5-a]pyrimidine RET Kinase Inhibitors for the Treatment of Lung Adenocarcinoma.
Acs Med.Chem.Lett., 11, 2020
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4WAF
 | | Crystal Structure of a novel tetrahydropyrazolo[1,5-a]pyrazine in an engineered PI3K alpha | | Descriptor: | N,N-dimethyl-4-[(6R)-6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Knapp, M.S, Elling, R.A. | | Deposit date: | 2014-08-29 | | Release date: | 2014-12-31 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Structure-Based Drug Design of Novel Potent and Selective Tetrahydropyrazolo[1,5-a]pyrazines as ATR Inhibitors.
Acs Med.Chem.Lett., 6, 2015
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4W84
 | | Crystal structure of XEG5A, a GH5 xyloglucan-specific endo-beta-1,4-glucanase from ruminal metagenomic library, in the native form | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, MAGNESIUM ION, Xyloglucan-specific endo-beta-1,4-glucanase | | Authors: | Santos, C.R, Cordeiro, R.L, Wong, D.W.S, Murakami, M.T. | | Deposit date: | 2014-08-22 | | Release date: | 2015-03-11 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Structural Basis for Xyloglucan Specificity and alpha-d-Xylp(1 6)-d-Glcp Recognition at the -1 Subsite within the GH5 Family.
Biochemistry, 54, 2015
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8T6V
 | | Cryo-EM structure of human Anion Exchanger 1 bound to 4,4'-Diisothiocyanatostilbene-2,2'-Disulfonic Acid (DIDS) | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4,4'-Diisothiocyano-2,2'-stilbenedisulfonic acid, ... | | Authors: | Capper, M.J, Zilberg, G, Mathiharan, Y.K, Yang, S, Stone, A.C, Wacker, D. | | Deposit date: | 2023-06-18 | | Release date: | 2023-09-13 | | Last modified: | 2024-12-25 | | Method: | ELECTRON MICROSCOPY (2.95 Å) | | Cite: | Substrate binding and inhibition of the anion exchanger 1 transporter.
Nat.Struct.Mol.Biol., 30, 2023
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8T6U
 | | Cryo-EM structure of human Anion Exchanger 1 bound to Dipyridamole | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Capper, M.J, Zilberg, G, Mathiharan, Y.K, Yang, S, Stone, A.C, Wacker, D. | | Deposit date: | 2023-06-18 | | Release date: | 2023-09-13 | | Last modified: | 2024-11-06 | | Method: | ELECTRON MICROSCOPY (3.13 Å) | | Cite: | Substrate binding and inhibition of the anion exchanger 1 transporter.
Nat.Struct.Mol.Biol., 30, 2023
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8T52
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8T5A
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4U8W
 | | HIV-1 wild Type protease with GRL-050-10A (a Gem-difluoro-bis-Tetrahydrofuran as P2-Ligand) | | Descriptor: | (3R,3aS,6aS)-4,4-difluorohexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | Deposit date: | 2014-08-05 | | Release date: | 2014-11-05 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Design of gem-Difluoro-bis-Tetrahydrofuran as P2 Ligand for HIV-1 Protease Inhibitors to Improve Brain Penetration: Synthesis, X-ray Studies, and Biological Evaluation.
Chemmedchem, 10, 2015
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6UJY
 | | HIV-1 wild-type reverse transcriptase-DNA complex with (-)-3TC-TP | | Descriptor: | Lamivudine Triphosphate, MAGNESIUM ION, SULFATE ION, ... | | Authors: | Lansdon, E.B. | | Deposit date: | 2019-10-03 | | Release date: | 2019-12-25 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.59456086 Å) | | Cite: | Elucidating molecular interactions ofL-nucleotides with HIV-1 reverse transcriptase and mechanism of M184V-caused drug resistance.
Commun Biol, 2, 2019
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8SZ3
 | | Structure of human beta 1,3-N-acetylglucosaminyltransferase 2 with compound 7j | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, N-[(1S)-1-(5-bromopyridin-2-yl)ethyl]-3-[(2R)-3,3-dimethylbutan-2-yl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide, ... | | Authors: | Sudom, A, Min, X. | | Deposit date: | 2023-05-26 | | Release date: | 2023-12-06 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Imidazolone as an Amide Bioisostere in the Development of beta-1,3- N -Acetylglucosaminyltransferase 2 (B3GNT2) Inhibitors.
J.Med.Chem., 66, 2023
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7Z6U
 | | Pim1 in complex with (E)-4-((6-amino-2-oxoindolin-3-ylidene)methyl)benzoic acid and Pimtide | | Descriptor: | 4-[(~{E})-(6-azanyl-2-oxidanylidene-1~{H}-indol-3-ylidene)methyl]benzoic acid, GLYCEROL, Isoform 1 of Serine/threonine-protein kinase pim-1, ... | | Authors: | Hochban, P.M.M, Heine, A, Diederich, W.E. | | Deposit date: | 2022-03-14 | | Release date: | 2023-02-01 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Pose, duplicate, then elaborate: Steps towards increased affinity for inhibitors targeting the specificity surface of the Pim-1 kinase.
Eur.J.Med.Chem., 245, 2023
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4VGC
 | | GAMMA-CHYMOTRYPSIN D-NAPHTHYL-1-ACETAMIDO BORONIC ACID INHIBITOR COMPLEX | | Descriptor: | D-1-NAPHTHYL-2-ACETAMIDO-ETHANE BORONIC ACID, GAMMA CHYMOTRYPSIN, SULFATE ION | | Authors: | Stoll, V.S, Eger, B.T, Hynes, R.C, Martichonok, V, Jones, J.B, Pai, E.F. | | Deposit date: | 1997-05-01 | | Release date: | 1997-11-12 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Differences in binding modes of enantiomers of 1-acetamido boronic acid based protease inhibitors: crystal structures of gamma-chymotrypsin and subtilisin Carlsberg complexes.
Biochemistry, 37, 1998
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4V24
 | | Sphingosine kinase 1 in complex with PF-543 | | Descriptor: | ACETATE ION, SPHINGOSINE KINASE 1, {(2R)-1-[4-({3-METHYL-5-[(PHENYLSULFONYL)METHYL]PHENOXY}METHYL)BENZYL]PYRROLIDIN-2-YL}METHANOL | | Authors: | Elkins, J.M, Wang, J, Sorrell, F, Tallant, C, Wang, D, Shrestha, L, Bountra, C, von Delft, F, Knapp, S, Edwards, A. | | Deposit date: | 2014-10-05 | | Release date: | 2014-10-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal Structure of Sphingosine Kinase 1 with Pf-543.
Acs Med.Chem.Lett., 5, 2014
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7SNZ
 | | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 6-((2-((4-cyanophenyl)amino)pyrimidin-4-yl)amino)-5,7-dimethylindolizine-2-carbonitrile (JLJ604) | | Descriptor: | (4R)-6-{[2-(4-cyanoanilino)pyrimidin-4-yl]amino}-5,7-dimethylindolizine-2-carbonitrile, 1,4-DIAMINOBUTANE, MAGNESIUM ION, ... | | Authors: | Frey, K.M, Anderson, K.S. | | Deposit date: | 2021-10-28 | | Release date: | 2022-03-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.368 Å) | | Cite: | Structural Studies and Structure Activity Relationships for Novel Computationally Designed Non-nucleoside Inhibitors and Their Interactions With HIV-1 Reverse Transcriptase.
Front Mol Biosci, 9, 2022
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7SO3
 | | Crystal Structure of HIV-1 Reverse Transcriptase K103N/Y181C Variant in Complex with (E)-4-((4-((4-(2-cyanovinyl)-2,6-dimethylphenyl)amino)-6-(3-morpholinopropoxy)-1,3,5-triazin-2-yl)amino)benzonitrile (JLJ564) | | Descriptor: | 4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino}-6-[3-(morpholin-4-yl)propoxy]-1,3,5-triazin-2-yl)amino]benzonitrile, MAGNESIUM ION, Reverse transcriptase/ribonuclease H, ... | | Authors: | Frey, K.M, Anderson, K.S. | | Deposit date: | 2021-10-29 | | Release date: | 2022-03-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.767 Å) | | Cite: | Structural Studies and Structure Activity Relationships for Novel Computationally Designed Non-nucleoside Inhibitors and Their Interactions With HIV-1 Reverse Transcriptase.
Front Mol Biosci, 9, 2022
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