7WC6
 
 | | Crystal structure of serotonin 2A receptor in complex with LSD | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (8alpha)-N,N-diethyl-6-methyl-9,10-didehydroergoline-8-carboxamide, 5-hydroxytryptamine receptor 2A,Soluble cytochrome b562, ... | | Authors: | Cao, D, Yu, J, Wang, H, Luo, Z, Liu, X, He, L, Qi, J, Fan, L, Tang, L, Chen, Z, Li, J, Cheng, J, Wang, S. | | Deposit date: | 2021-12-18 | | Release date: | 2022-01-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure-based discovery of nonhallucinogenic psychedelic analogs.
Science, 375, 2022
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7WC8
 | | Crystal structure of serotonin 2A receptor in complex with lumateperone | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 1-(4-fluorophenyl)-4-[(10~{R},15~{S})-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one, 5-hydroxytryptamine receptor 2A,5-hydroxytryptamine receptor 2A,Soluble cytochrome b562, ... | | Authors: | Cao, D, Yu, J, Wang, H, Luo, Z, Liu, X, He, L, Qi, J, Fan, L, Tang, L, Chen, Z, Li, J, Cheng, J, Wang, S. | | Deposit date: | 2021-12-18 | | Release date: | 2022-01-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Structure-based discovery of nonhallucinogenic psychedelic analogs.
Science, 375, 2022
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7WC9
 | | Crystal structure of serotonin 2A receptor in complex with non-hallucinogenic psychedelic analog | | Descriptor: | (10~{R},15~{S})-12-[3-(2-methoxyphenyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5(16),6,8-triene, (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 5-hydroxytryptamine receptor 2A,5-hydroxytryptamine receptor 2A,Soluble cytochrome b562, ... | | Authors: | Cao, D, Yu, J, Wang, H, Luo, Z, Liu, X, He, L, Qi, J, Fan, L, Tang, L, Chen, Z, Li, J, Cheng, J, Wang, S. | | Deposit date: | 2021-12-18 | | Release date: | 2022-01-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure-based discovery of nonhallucinogenic psychedelic analogs.
Science, 375, 2022
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7WC7
 | | Crystal structure of serotonin 2A receptor in complex with lisuride | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 5-hydroxytryptamine receptor 2A,5-hydroxytryptamine receptor 2A,Soluble cytochrome b562, CHOLESTEROL, ... | | Authors: | Cao, D, Yu, J, Wang, H, Luo, Z, Liu, X, He, L, Qi, J, Fan, L, Tang, L, Chen, Z, Li, J, Cheng, J, Wang, S. | | Deposit date: | 2021-12-18 | | Release date: | 2022-01-26 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure-based discovery of nonhallucinogenic psychedelic analogs.
Science, 375, 2022
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7WC4
 | | Crystal structure of serotonin 2A receptor in complex with serotonin | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 5-hydroxytryptamine receptor 2A,5-hydroxytryptamine receptor 2A,5-hydroxytryptamine receptor 2A,Soluble cytochrome b562, CHOLESTEROL, ... | | Authors: | Cao, D, Yu, J, Wang, H, Luo, Z, Liu, X, He, L, Qi, J, Fan, L, Tang, L, Chen, Z, Li, J, Cheng, J, Wang, S. | | Deposit date: | 2021-12-18 | | Release date: | 2022-01-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structure-based discovery of nonhallucinogenic psychedelic analogs.
Science, 375, 2022
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4X8J
 | | Crystal Structure of murine 12F4 Fab monoclonal antibody against ADAMTS5 | | Descriptor: | 12F4 FAB Heavy chain, 12F4 FAB Light chain, NONAETHYLENE GLYCOL, ... | | Authors: | Larkin, J, Lohr, T.A, Elefante, L, Shearin, J, Matico, R, Su, J.-L, Xue, Y, Liu, F, Genell, C, Miller, R.E, Tran, P.B, Malfait, A.-M, Maier, C.C, Matheny, C.J. | | Deposit date: | 2014-12-10 | | Release date: | 2015-04-08 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Translational development of an ADAMTS-5 antibody for osteoarthritis disease modification.
Osteoarthr. Cartil., 23, 2015
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4X80
 | | Crystal Structure of murine 7B4 Fab monoclonal antibody against ADAMTS5 | | Descriptor: | IgG1 7B4 FAB Heavy chain, IgG1 7B4 FAB Light Chain | | Authors: | Larkin, J, Lohr, T.A, Elefante, L, Shearin, J, Matico, R, Su, J.-L, Xue, Y, Liu, F, Genell, C, Miller, R.E, Tran, P.B, Malfait, A.-M, Maier, C.C, Matheny, C.J. | | Deposit date: | 2014-12-09 | | Release date: | 2015-04-08 | | Last modified: | 2015-08-05 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Translational development of an ADAMTS-5 antibody for osteoarthritis disease modification.
Osteoarthr. Cartil., 23, 2015
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4AW2
 | | Crystal structure of CDC42 binding protein kinase alpha (MRCK alpha) | | Descriptor: | 1,2-ETHANEDIOL, 5,11-dimethyl-1-oxo-2,6-dihydro-1h-pyrido[4,3-b]carbazol-9-yl benzoate, SERINE/THREONINE-PROTEIN KINASE MRCK ALPHA | | Authors: | Elkins, J.M, Muniz, J.R.C, Tan, I, Leung, T, Lafanechere, L, Prudent, R, Abdul Azeez, K, Szklarz, M, Phillips, C, Wang, J, von Delft, F, Bountra, C, Edwards, A, Knapp, S. | | Deposit date: | 2012-05-30 | | Release date: | 2012-06-20 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Cdc42 Binding Protein Kinase Alpha (Mrck Alpha)
To be Published
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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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5MMX
 | | ABA RECEPTOR FROM CITRUS, CSPYL1 | | Descriptor: | (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid, CSPYL1_ABA | | Authors: | Moreno-Alvero, M, Yunta, C, Gonzalez-Guzman, M, Arbona, V, Granell, A, Martinez-Ripoll, M, Infantes, L, Rodriguez, P.L, Moreno-Alvero, M. | | Deposit date: | 2016-12-12 | | Release date: | 2017-08-02 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.882 Å) | | Cite: | Structure of Ligand-Bound Intermediates of Crop ABA Receptors Highlights PP2C as Necessary ABA Co-receptor.
Mol Plant, 10, 2017
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5MOA
 | | ABA RECEPTOR FROM TOMATO, SlPYL1 | | Descriptor: | SlPYL1 | | Authors: | Moreno-Alvero, M, Yunta, C, Gonzalez-Guzman, M, Arbona, V, Granell, A, Martinez-Ripoll, M, Infantes, L, Rodriguez, P.L, Albert, A. | | Deposit date: | 2016-12-14 | | Release date: | 2017-08-02 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structure of Ligand-Bound Intermediates of Crop ABA Receptors Highlights PP2C as Necessary ABA Co-receptor.
Mol Plant, 10, 2017
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5MMQ
 | | ABA RECEPTOR FROM CITRUS, CSPYL1 | | Descriptor: | CSPYL1 | | Authors: | Moreno-Alvero, M, Yunta, C, Gonzalez-Guzman, M, Arbona, V, Granell, A, Martinez-Ripoll, M, Infantes, L, Rodriguez, P.L. | | Deposit date: | 2016-12-12 | | Release date: | 2017-08-02 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure of Ligand-Bound Intermediates of Crop ABA Receptors Highlights PP2C as Necessary ABA Co-receptor.
Mol Plant, 10, 2017
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5MN0
 | | ABA RECEPTOR FROM CITRUS, CSPYL1 | | Descriptor: | (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid, CHLORIDE ION, CSPYL1, ... | | Authors: | Moreno-Alvero, M, Yunta, C, Gonzalez-Guzman, M, Arbona, V, Granell, A, Martinez-Ripoll, M, Infantes, L, Rodriguez, P.L, Albert, A. | | Deposit date: | 2016-12-12 | | Release date: | 2017-08-02 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure of Ligand-Bound Intermediates of Crop ABA Receptors Highlights PP2C as Necessary ABA Co-receptor.
Mol Plant, 10, 2017
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6ZUC
 | | X-RAY CRYSTAL STRUCTURE OF THE CsPYL1-Lig1-HAB1 TERNARY COMPLEX | | Descriptor: | 1,4-dimethyl-2-oxidanylidene-~{N}-(phenylmethyl)quinoline-6-sulfonamide, CHLORIDE ION, CSPYL1, ... | | Authors: | Albert, A, Infantes, L, Benavente, J.L. | | Deposit date: | 2020-07-22 | | Release date: | 2021-08-04 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Structure-guided engineering of a receptor-agonist pair for inducible activation of the ABA adaptive response to drought.
Sci Adv, 9, 2023
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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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5AAN
 | | Crystal structure of Drosophila NCS-1 bound to penothiazine FD44 | | Descriptor: | 2-(2-METHOXYETHOXY)ETHANOL, CALCIUM ION, CG5907-PA, ... | | Authors: | Chaves-Sanjuan, A, Infantes, L, Sanchez-Barrena, M.J. | | Deposit date: | 2015-07-27 | | Release date: | 2017-01-25 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Interference of the complex between NCS-1 and Ric8a with phenothiazines regulates synaptic function and is an approach for fragile X syndrome.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5MOB
 | | ABA RECEPTOR FROM TOMATO, SlPYL1 | | Descriptor: | (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid, SULFATE ION, SlPYL1_ABA | | Authors: | Moreno-Alvero, M, Yunta, C, Gonzalez-Guzman, M, Arbona, V, Granell, A, Martinez-Ripoll, M, Infantes, L, Rodriguez, P.L, Albert, A. | | Deposit date: | 2016-12-14 | | Release date: | 2017-08-02 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.669 Å) | | Cite: | Structure of Ligand-Bound Intermediates of Crop ABA Receptors Highlights PP2C as Necessary ABA Co-receptor.
Mol Plant, 10, 2017
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6STR
 | | Three dimensional structure of the giant reed (Arundodonax) lectin (ADL) complex with N,N'-Diacetylchitobiose; 60 seconds soaking | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Arundo donax Lectin (ADL), GLYCEROL | | Authors: | Perduca, M, Monaco, H.L, Bovi, M, Destefanis, L, Nadali, D, Fin, L, Carrizo, M.E. | | Deposit date: | 2019-09-11 | | Release date: | 2021-07-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Three-dimensional structure and properties of the giant reed (Arundo donax) lectin (ADL).
Glycobiology, 2021
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6STQ
 | | Three dimensional structure of the giant reed (Arundodonax) lectin (ADL) complex with N,N'-Diacetylchitobiose; 30 seconds soaking | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Arundo donax Lectin (ADL), GLYCEROL | | Authors: | Perduca, M, Monaco, H.L, Bovi, M, Destefanis, L, Nadali, D, Fin, L, Carrizo, M.E. | | Deposit date: | 2019-09-11 | | Release date: | 2021-07-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Three-dimensional structure and properties of the giant reed (Arundo donax) lectin (ADL).
Glycobiology, 2021
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6STN
 | | Three dimensional structure of the giant reed (Arundodonax) lectin (ADL) complex with N-Acetyl glucosamine | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Arundo donax Lectin (ADL), GLYCEROL | | Authors: | Perduca, M, Monaco, H.L, Bovi, M, Destefanis, L, Nadali, D, Fin, L, Carrizo, M.E. | | Deposit date: | 2019-09-11 | | Release date: | 2021-07-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Three-dimensional structure and properties of the giant reed (Arundo donax) lectin (ADL).
Glycobiology, 2021
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6STM
 | | Three dimensional structure of the giant reed (Arundodonax) lectin (ADL) | | Descriptor: | Arundo donax Lectin (ADL), GLYCEROL | | Authors: | Perduca, M, Monaco, H.L, Bovi, M, Destefanis, L, Nadali, D, Fin, L, Carrizo, M.E. | | Deposit date: | 2019-09-11 | | Release date: | 2021-07-14 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Three-dimensional structure and properties of the giant reed (Arundo donax) lectin (ADL).
Glycobiology, 2021
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6STP
 | | Three dimensional structure of the giant reed (Arundodonax) lectin (ADL) complex with sialic acid | | Descriptor: | Arundo donax Lectin (ADL), GLYCEROL, N-acetyl-alpha-neuraminic acid | | Authors: | Perduca, M, Monaco, H.L, Bovi, M, Destefanis, L, Nadali, D, Fin, L, Carrizo, M.E. | | Deposit date: | 2019-09-11 | | Release date: | 2021-07-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Three-dimensional structure and properties of the giant reed (Arundo donax) lectin (ADL).
Glycobiology, 2021
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6STO
 | | Three dimensional structure of the giant reed (Arundodonax) lectin (ADL) complex with N-Acetyl lactosamine | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Arundo donax Lectin (ADL), GLYCEROL, ... | | Authors: | Perduca, M, Monaco, H.L, Bovi, M, Destefanis, L, Nadali, D, Fin, L, Carrizo, M.E. | | Deposit date: | 2019-09-11 | | Release date: | 2021-07-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Three-dimensional structure and properties of the giant reed (Arundo donax) lectin (ADL).
Glycobiology, 2021
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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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6WIW
 | | c-Src Bound to ATP-Competitive Inhibitor I14 | | Descriptor: | N-(3-{[4-amino-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl}-4-methylphenyl)acetamide, Proto-oncogene tyrosine-protein kinase Src | | Authors: | Vilas-Boas, J, Thakur, M.K, Fang, L, Maly, D, Seeliger, M.A. | | Deposit date: | 2020-04-10 | | Release date: | 2020-06-17 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | How ATP-Competitive Inhibitors Allosterically Modulate Tyrosine Kinases That Contain a Src-like Regulatory Architecture.
Acs Chem.Biol., 15, 2020
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