7DN9
 
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7DN8
 | | Crystal structure of Salmonella effector SopF in complex with ARF1 | | Descriptor: | ADP-ribosylation factor 1, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Ding, J, Shao, F. | | Deposit date: | 2020-12-09 | | Release date: | 2021-12-15 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.6084 Å) | | Cite: | ARF GTPases activate Salmonella effector SopF to ADP-ribosylate host V-ATPase and inhibit endomembrane damage-induced autophagy.
Nat.Struct.Mol.Biol., 29, 2022
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2F7Z
 | | Protein Kinase A bound to (R)-1-(1H-Indol-3-ylmethyl)-2-(2-pyridin-4-yl-[1,7]naphtyridin-5-yloxy)-ehylamine | | Descriptor: | (1S)-1-(1H-INDOL-3-YLMETHYL)-2-(2-PYRIDIN-4-YL-[1,7]NAPHTYRIDIN-5-YLOXY)-EHYLAMINE, PKI, inhibitory peptide, ... | | Authors: | Li, Q, Woods, K.W, Thomas, S, Zhu, G.D, Packard, G, Fisher, J, Li, T, Gong, J, Dinges, J, Song, X, Abrams, J, Luo, Y, Johnson, E.F, Shi, Y, Liu, X, Klinghofer, V, Des Jong, R, Oltersdorf, T, Stoll, V.S, Jakob, C.G, Rosenberg, S.H, Giranda, V.L. | | Deposit date: | 2005-12-01 | | Release date: | 2006-06-27 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Synthesis and structure-activity relationship of 3,4'-bispyridinylethylenes: discovery of a potent 3-isoquinolinylpyridine inhibitor of protein kinase B (PKB/Akt) for the treatment of cancer.
Bioorg.Med.Chem.Lett., 16, 2006
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5EUE
 | | S1P Lyase Bacterial Surrogate bound to N-(2-((4-methoxy-2,5-dimethylbenzyl)amino)-1-phenylethyl)-5-methylisoxazole-3-carboxamide | | Descriptor: | PHOSPHATE ION, Putative sphingosine-1-phosphate lyase, ~{N}-[(1~{S})-2-[(4-methoxy-2,5-dimethyl-phenyl)methylamino]-1-phenyl-ethyl]-5-methyl-1,2-oxazole-3-carboxamide | | Authors: | Argiriadi, M.A, Banach, D, Radziejewska, E, Marchie, S, DiMauro, J, Dinges, J, Dominguez, E, Hutchins, C, Judge, R.A, Queeney, K, Wallace, G, Harris, C.M. | | Deposit date: | 2015-11-18 | | Release date: | 2016-03-16 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.83 Å) | | Cite: | Creation of a S1P Lyase bacterial surrogate for structure-based drug design.
Bioorg.Med.Chem.Lett., 26, 2016
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5EUD
 | | S1P Lyase Bacterial Surrogate bound to N-(1-(4-(3-hydroxyprop-1-yn-1-yl)phenyl)-2-((4-methoxy-2,5-dimethylbenzyl)amino)ethyl)-5-methylisoxazole-3-carboxamide | | Descriptor: | PHOSPHATE ION, Putative sphingosine-1-phosphate lyase, ~{N}-[(1~{S})-2-[(4-methoxy-2,5-dimethyl-phenyl)methylamino]-1-[4-(3-oxidanylprop-1-ynyl)phenyl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide | | Authors: | Argiriadi, M.A, Banach, D, Radziejewska, E, Marchie, S, DiMauro, J, Dinges, J, Dominguez, E, Hutchins, C, Judge, R.A, Queeney, K, Wallace, G, Harris, C.M. | | Deposit date: | 2015-11-18 | | Release date: | 2016-03-16 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Creation of a S1P Lyase bacterial surrogate for structure-based drug design.
Bioorg.Med.Chem.Lett., 26, 2016
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1YSN
 | | Solution structure of the anti-apoptotic protein Bcl-xL complexed with an acyl-sulfonamide-based ligand | | Descriptor: | 3-NITRO-N-{4-[2-(2-PHENYLETHYL)-1,3-BENZOTHIAZOL-5-YL]BENZOYL}-4-{[2-(PHENYLSULFANYL)ETHYL]AMINO}BENZENESULFONAMIDE, Apoptosis regulator Bcl-X | | Authors: | Oltersdorf, T, Elmore, S.W, Shoemaker, A.R, Armstrong, R.C, Augeri, D.J, Belli, B.A, Bruncko, M, Deckwerth, T.L, Dinges, J, Hajduk, P.J, Joseph, M.K, Kitada, S, Korsmeyer, S.J, Kunzer, A.R, Letai, A, Li, C, Mitten, M.J, Nettesheim, D.G, Ng, S, Nimmer, P.M, O'Connor, J.M, Oleksijew, A, Petros, A.M, Reed, J.C, Shen, W, Tahir, S.K, Thompson, C.B, Tomaselli, K.J, Wang, B, Wendt, M.D, Zhang, H, Fesik, S.W, Rosenberg, S.H. | | Deposit date: | 2005-02-08 | | Release date: | 2005-06-07 | | Last modified: | 2023-11-29 | | Method: | SOLUTION NMR | | Cite: | An inhibitor of Bcl-2 family proteins induces regression of solid tumours
Nature, 435, 2005
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1YSI
 | | Solution structure of the anti-apoptotic protein Bcl-xL in complex with an acyl-sulfonamide-based ligand | | Descriptor: | Apoptosis regulator Bcl-X, N-[(4'-FLUORO-1,1'-BIPHENYL-4-YL)CARBONYL]-3-NITRO-4-{[2-(PHENYLSULFANYL)ETHYL]AMINO}BENZENESULFONAMIDE | | Authors: | Oltersdorf, T, Elmore, S.W, Shoemaker, A.R, Armstrong, R.C, Augeri, D.J, Belli, B.A, Bruncko, M, Deckwerth, T.L, Dinges, J, Hajduk, P.J, Joseph, M.K, Kitada, S, Korsmeyer, S.J, Kunzer, A.R, Letai, A, Li, C, Mitten, M.J, Nettesheim, D.G, Ng, S, Nimmer, P.M, O'Connor, J.M, Oleksijew, A, Petros, A.M, Reed, J.C, Shen, W, Tahir, S.K, Thompson, C.B, Tomaselli, K.J, Wang, B, Wendt, M.D, Zhang, H, Fesik, S.W, Rosenberg, S.H. | | Deposit date: | 2005-02-08 | | Release date: | 2005-06-07 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | An inhibitor of Bcl-2 family proteins induces regression of solid tumours
Nature, 435, 2005
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1YSX
 | | Solution structure of domain 3 from human serum albumin complexed to an anti-apoptotic ligand directed against Bcl-xL and Bcl-2 | | Descriptor: | 4-({2-[(2,4-DIMETHYLPHENYL)SULFANYL]ETHYL}AMINO)-N-[(4'-FLUORO-1,1'-BIPHENYL-4-YL)CARBONYL]-3-NITROBENZENESULFONAMIDE, Serum albumin | | Authors: | Oltersdorf, T, Elmore, S.W, Shoemaker, A.R, Armstrong, R.C, Augeri, D.J, Belli, B.A, Bruncko, M, Deckwerth, T.L, Dinges, J, Hajduk, P.J, Joseph, M.K, Kitada, S, Korsmeyer, S.J, Kunzer, A.R, Letai, A, Li, C, Mitten, M.J, Nettesheim, D.G, Ng, S, Nimmer, P.M, O'Connor, J.M, Oleksijew, A, Petros, A.M, Reed, J.C, Shen, W, Tahir, S.K, Thompson, C.B, Tomaselli, K.J, Wang, B, Wendt, M.D, Zhang, H, Fesik, S.W, Rosenberg, S.H. | | Deposit date: | 2005-02-09 | | Release date: | 2005-06-07 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | An inhibitor of Bcl-2 family proteins induces regression of solid tumours
Nature, 435, 2005
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1YSG
 | | Solution Structure of the Anti-apoptotic Protein Bcl-xL in Complex with "SAR by NMR" Ligands | | Descriptor: | 4'-FLUORO-1,1'-BIPHENYL-4-CARBOXYLIC ACID, 5,6,7,8-TETRAHYDRONAPHTHALEN-1-OL, Apoptosis regulator Bcl-X | | Authors: | Oltersdorf, T, Elmore, S.W, Shoemaker, A.R, Armstrong, R.C, Augeri, D.J, Belli, B.A, Bruncko, M, Deckwerth, T.L, Dinges, J, Hajduk, P.J, Joseph, M.K, Kitada, S, Korsmeyer, S.J, Kunzer, A.R, Letai, A, Li, C, Mitten, M.J, Nettesheim, D.G, Ng, S, Nimmer, P.M, O'Connor, J.M, Oleksijew, A, Petros, A.M, Reed, J.C, Shen, W, Tahir, S.K, Thompson, C.B, Tomaselli, K.J, Wang, B, Wendt, M.D, Zhang, H, Fesik, S.W, Rosenberg, S.H. | | Deposit date: | 2005-02-08 | | Release date: | 2005-06-07 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | An inhibitor of Bcl-2 family proteins induces regression of solid tumours
Nature, 435, 2005
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1YSW
 | | Solution structure of the anti-apoptotic protein Bcl-2 complexed with an acyl-sulfonamide-based ligand | | Descriptor: | 3-NITRO-N-{4-[2-(2-PHENYLETHYL)-1,3-BENZOTHIAZOL-5-YL]BENZOYL}-4-{[2-(PHENYLSULFANYL)ETHYL]AMINO}BENZENESULFONAMIDE, Apoptosis regulator Bcl-2 | | Authors: | Oltersdorf, T, Elmore, S.W, Shoemaker, A.R, Armstrong, R.C, Augeri, D.J, Belli, B.A, Bruncko, M, Deckwerth, T.L, Dinges, J, Hajduk, P.J, Joseph, M.K, Kitada, S, Korsmeyer, S.J, Kunzer, A.R, Letai, A, Li, C, Mitten, M.J, Nettesheim, D.G, Ng, S, Nimmer, P.M, O'Connor, J.M, Oleksijew, A, Petros, A.M, Reed, J.C, Shen, W, Tahir, S.K, Thompson, C.B, Tomaselli, K.J, Wang, B, Wendt, M.D, Zhang, H, Fesik, S.W, Rosenberg, S.H. | | Deposit date: | 2005-02-09 | | Release date: | 2005-06-07 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | An inhibitor of Bcl-2 family proteins induces regression of solid tumours
Nature, 435, 2005
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4FBG
 | | Crystal structure of Treponema denticola trans-2-enoyl-CoA reductase in complex with NAD | | Descriptor: | NICOTINAMIDE-ADENINE-DINUCLEOTIDE, Putative reductase TDE_0597 | | Authors: | Hu, K, Zhao, M, Zhang, T, Yang, S, Ding, J. | | Deposit date: | 2012-05-23 | | Release date: | 2012-11-28 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (3.02 Å) | | Cite: | Structures of trans-2-enoyl-CoA reductases from Clostridium acetobutylicum and Treponema denticola: insights into the substrate specificity and the catalytic mechanism
Biochem.J., 449, 2013
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4FGB
 | | Crystal structure of human calcium/calmodulin-dependent protein kinase I apo form | | Descriptor: | Calcium/calmodulin-dependent protein kinase type 1 | | Authors: | Zha, M, Zhong, C, Ou, Y, Wang, J, Han, L, Ding, J. | | Deposit date: | 2012-06-04 | | Release date: | 2013-01-23 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal structures of human CaMKIalpha reveal insights into the regulation mechanism of CaMKI.
Plos One, 7, 2012
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4FG9
 | | Crystal structure of human calcium/calmodulin-dependent protein kinase I 1-320 in complex with ATP | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Calcium/calmodulin-dependent protein kinase type 1 | | Authors: | Zha, M, Zhong, C, Ou, Y, Wang, J, Han, L, Ding, J. | | Deposit date: | 2012-06-04 | | Release date: | 2013-01-23 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structures of human CaMKIalpha reveal insights into the regulation mechanism of CaMKI.
Plos One, 7, 2012
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4FG8
 | | Crystal structure of human calcium/calmodulin-dependent protein kinase I 1-315 in complex with ATP | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Calcium/calmodulin-dependent protein kinase type 1 | | Authors: | Zha, M, Zhong, C, Ou, Y, Wang, J, Han, L, Ding, J. | | Deposit date: | 2012-06-04 | | Release date: | 2013-01-23 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structures of human CaMKIalpha reveal insights into the regulation mechanism of CaMKI.
Plos One, 7, 2012
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6KMS
 | | Crystal structure of human N6amt1-Trm112 in complex with SAM (space group I422) | | Descriptor: | Methyltransferase N6AMT1, Multifunctional methyltransferase subunit TRM112-like protein, S-ADENOSYLMETHIONINE | | Authors: | Li, W.J, Shi, Y, Zhang, T.L, Ye, J, Ding, J.P. | | Deposit date: | 2019-08-01 | | Release date: | 2019-09-18 | | Last modified: | 2019-11-06 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structural insight into human N6amt1-Trm112 complex functioning as a protein methyltransferase.
Cell Discov, 5, 2019
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6KMR
 | | Crystal structure of human N6amt1-Trm112 in complex with SAM (space group P6122) | | Descriptor: | 1,2-ETHANEDIOL, Methyltransferase N6AMT1, Multifunctional methyltransferase subunit TRM112-like protein, ... | | Authors: | Li, W.J, Shi, Y, Zhang, T.L, Ye, J, Ding, J.P. | | Deposit date: | 2019-08-01 | | Release date: | 2019-09-18 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural insight into human N6amt1-Trm112 complex functioning as a protein methyltransferase.
Cell Discov, 5, 2019
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6KE3
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6KDF
 | | Crystal structure of the alpha beta heterodimer of human IDH3 in APO form. | | Descriptor: | Isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial, Isocitrate dehydrogenase [NAD] subunit beta | | Authors: | Sun, P, Ding, J. | | Deposit date: | 2019-07-02 | | Release date: | 2019-09-25 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | Molecular basis for the function of the alpha beta heterodimer of human NAD-dependent isocitrate dehydrogenase.
J.Biol.Chem., 294, 2019
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6JWP
 | | crystal structure of EGOC | | Descriptor: | Ego2, GTP-binding protein GTR1, GTP-binding protein GTR2, ... | | Authors: | Zhang, T, Ding, J. | | Deposit date: | 2019-04-21 | | Release date: | 2019-12-11 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structural insights into the EGO-TC-mediated membrane tethering of the TORC1-regulatory Rag GTPases.
Sci Adv, 5, 2019
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6KDE
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1BQM
 | | HIV-1 RT/HBY 097 | | Descriptor: | (S)-4-ISOPROPOXYCARBONYL-6-METHOXY-3-METHYLTHIOMETHYL-3,4-DIHYDROQUINOXALIN-2(1H)-THIONE, REVERSE TRANSCRIPTASE | | Authors: | Hsiou, Y, Das, K, Ding, J, Arnold, E. | | Deposit date: | 1998-08-17 | | Release date: | 1999-01-06 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structures of Tyr188Leu mutant and wild-type HIV-1 reverse transcriptase complexed with the non-nucleoside inhibitor HBY 097: inhibitor flexibility is a useful design feature for reducing drug resistance.
J.Mol.Biol., 284, 1998
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1BQN
 | | TYR 188 LEU HIV-1 RT/HBY 097 | | Descriptor: | (S)-4-ISOPROPOXYCARBONYL-6-METHOXY-3-METHYLTHIOMETHYL-3,4-DIHYDROQUINOXALIN-2(1H)-THIONE, REVERSE TRANSCRIPTASE | | Authors: | Hsiou, Y, Das, K, Ding, J, Arnold, E. | | Deposit date: | 1998-08-17 | | Release date: | 1999-01-06 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Structures of Tyr188Leu mutant and wild-type HIV-1 reverse transcriptase complexed with the non-nucleoside inhibitor HBY 097: inhibitor flexibility is a useful design feature for reducing drug resistance.
J.Mol.Biol., 284, 1998
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6T8W
 | | Complement factor B in complex with (-)-4-(1-((5,7-Dimethyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic acid | | Descriptor: | 5,7-dimethyl-4-[[(2~{S})-2-phenylpiperidin-1-yl]methyl]-1~{H}-indole, Complement factor B, SULFATE ION, ... | | Authors: | Mainolfi, N, Ehara, T, Karki, R.G, Anderson, K, Sweeney, A.M, Wiesmann, C, Adams, C, Mainolfi, N, Liao, S.M, Argikar, U.A, Jendza, K, Zhang, C, Powers, J, Klosowski, D.W, Crowley, M, Kawanami, T, Ding, J, April, M, Forster, C, Wu, M.S, Capparelli, M, Ramqaj, R, Solovay, C, Cumin, F, Smith, T.M, Ferrara, L, Lee, W, Long, D, Prentiss, M, Erkenez, A.D, Yang, L, Fang, L, Sellner, H, Sirockin, F, Valeur, E, Erbel, P, Ramage, P, Gerhartz, B, Schubart, A, Flohr, S, Gradoux, N, Feifel, R, Vogg, B, Wiesmann, C, Maibaum, J, Eder, J, Sedrani, R, Harrison, R.A, Mogi, M, Jaffee, B.D, Adams, C.M. | | Deposit date: | 2019-10-25 | | Release date: | 2020-03-04 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery of 4-((2S,4S)-4-Ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic Acid (LNP023), a Factor B Inhibitor Specifically Designed To Be Applicable to Treating a Diverse Array of Complement Mediated Diseases.
J.Med.Chem., 63, 2020
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6T8U
 | | Complement factor B in complex with 5-Bromo-3-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-7-methyl-1H-indol-4-amine | | Descriptor: | 5-bromanyl-3-chloranyl-~{N}-(1~{H}-imidazol-2-yl)-7-methyl-1~{H}-indol-4-amine, Complement factor B, SULFATE ION | | Authors: | Mainolfi, N, Ehara, T, Karki, R.G, Anderson, K, Mac Sweeney, A, Wiesmann, C, Adams, C, Liao, S.-M, Argikar, U.A, Jendza, K, Zhang, C, Powers, J, Klosowski, D.W, Crowley, M, Kawanami, T, Ding, J, April, M, Forster, C, Serrano-Wu, M, Capparelli, M, Ramqaj, R, Solovay, C, Cumin, F, Smith, T.M, Ferrara, L, Lee, W, Long, D, Prentiss, M, De Erkenez, A, Yang, L, Fang, L, Sellner, H, Sirockin, F, Valeur, E, Erbel, P, Ramage, P, Gerhartz, B, Schubart, A, Flohr, S, Gradoux, N, Feifel, R, Vogg, B, Maibaum, J, Eder, J, Sedrani, R, Harrison, R.A, Mogi, M, Jaffee, B.D, Adams, C.M. | | Deposit date: | 2019-10-25 | | Release date: | 2020-03-04 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.84 Å) | | Cite: | Discovery of 4-((2S,4S)-4-Ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic Acid (LNP023), a Factor B Inhibitor Specifically Designed To Be Applicable to Treating a Diverse Array of Complement Mediated Diseases.
J.Med.Chem., 63, 2020
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6T8V
 | | Complement factor B in complex with (S)-5,7-Dimethyl-4-((2-phenylpiperidin-1-yl)methyl)-1H-indole | | Descriptor: | 4-[(2~{S})-1-[(5,7-dimethyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid, Complement factor B, SULFATE ION, ... | | Authors: | Mainolfi, N, Ehara, T, Karki, R.G, Anderson, K, Mac Sweeney, A, Wiesmann, C, Adams, C, Mainolfi, N, Liao, S.-M, Argikar, U.A, Jendza, K, Zhang, C, Powers, J, Klosowski, D.W, Crowley, M, Kawanami, T, Ding, J, April, M, Forster, C, Serrano-Wu, M, Capparelli, M, Ramqaj, R, Solovay, C, Cumin, F, Smith, T.M, Ferrara, L, Lee, W, Long, D, Prentiss, M, De Erkenez, A, Yang, L, Fang, L, Sellner, H, Sirockin, F, Valeur, E, Erbel, P, Ramage, P, Gerhartz, B, Schubart, A, Flohr, S, Gradoux, N, Feifel, R, Vogg, B, Wiesmann, C, Maibaum, J, Eder, J, Sedrani, R, Harrison, R.A, Mogi, M, Jaffee, B.D, Adams, C.M. | | Deposit date: | 2019-10-25 | | Release date: | 2020-03-04 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Discovery of 4-((2S,4S)-4-Ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic Acid (LNP023), a Factor B Inhibitor Specifically Designed To Be Applicable to Treating a Diverse Array of Complement Mediated Diseases.
J.Med.Chem., 63, 2020
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