7UYU
 
 | | Crystal structure of TYK2 kinase domain in complex with compound 30 | | Descriptor: | 2-(2,6-difluorophenyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-5H-pyrrolo[3,4-b]pyridin-5-one, Non-receptor tyrosine-protein kinase TYK2, SULFATE ION | | Authors: | Toms, A.V, Leit, S, Greenwood, J.R, Mondal, S, Carriero, S, Dahlgren, M, Harriman, G.C, Kennedy-Smith, J.J, Kapeller, R, Lawson, J.P, Romero, D.L, Shelley, M, Wester, R.T, Westlin, W, Mc Elwee, J.J, Miao, W, Edmondson, S.D, Massee, C.E. | | Deposit date: | 2022-05-07 | | Release date: | 2022-08-24 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Potent and selective TYK2-JH1 inhibitors highly efficacious in rodent model of psoriasis.
Bioorg.Med.Chem.Lett., 73, 2022
|
|
7UYR
 | | Crystal structure of TYK2 kinase domain in complex with compound 12 | | Descriptor: | 2-(4-{[2-(2,6-difluorophenyl)-5-oxo-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}phenyl)-N-ethylacetamide, Non-receptor tyrosine-protein kinase TYK2 | | Authors: | Toms, A.V, Leit, S, Greenwood, J.R, Mondal, S, Carriero, S, Dahlgren, M, Harriman, G.C, Kennedy-Smith, J.J, Kapeller, R, Lawson, J.P, Romero, D.L, Shelley, M, Wester, R.T, Westlin, W, Mc Elwee, J.J, Miao, W, Edmondson, S.D, Massee, C.E. | | Deposit date: | 2022-05-07 | | Release date: | 2022-08-24 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Potent and selective TYK2-JH1 inhibitors highly efficacious in rodent model of psoriasis.
Bioorg.Med.Chem.Lett., 73, 2022
|
|
6QMR
 | | Complement factor D in complex with the inhibitor (S)-2-(2-((3'-(1-amino-2-hydroxyethyl)-[1,1'-biphenyl]-3-yl)methoxy)phenyl)acetic acid | | Descriptor: | 2-[2-[[3-[3-[(1~{S})-1-azanyl-2-oxidanyl-ethyl]phenyl]phenyl]methoxy]phenyl]ethanoic acid, Complement factor D | | Authors: | Karki, R, Powers, J, Mainolfi, N, Anderson, K, Belanger, D, Liu, D, Jendza, K, Gelin, C.F, Solovay, C, Mac Sweeeny, A, Delgado, O, Crowley, M, Liao, S.-M, Argikar, U.A, Flohr, S, La Bonte, L.R, Lorthiois, E.L, Vulpetti, A, Cumin, F, Brown, A, Adams, C, Jaffee, B, Mogi, M. | | Deposit date: | 2019-02-08 | | Release date: | 2019-04-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design, Synthesis, and Preclinical Characterization of Selective Factor D Inhibitors Targeting the Alternative Complement Pathway.
J.Med.Chem., 62, 2019
|
|
6QMT
 | | Complement factor D in complex with the inhibitor 2-(2-(3'-(aminomethyl)-[1,1'-biphenyl]-3-carboxamido)phenyl)acetic acid | | Descriptor: | 2-[2-[[3-[3-(aminomethyl)phenyl]phenyl]carbonylamino]phenyl]ethanoic acid, Complement factor D | | Authors: | Karki, R, Powers, J, Mainolfi, N, Anderson, K, Belanger, D, Liu, D, Jendza, K, Gelin, C.F, Solovay, C, Mac Sweeeny, A, Delgado, O, Crowley, M, Liao, S.-M, Argikar, U.A, Flohr, S, La Bonte, L.R, Lorthiois, E.L, Vulpetti, A, Cumin, F, Brown, A, Adams, C, Jaffee, B, Mogi, M. | | Deposit date: | 2019-02-08 | | Release date: | 2019-04-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Design, Synthesis, and Preclinical Characterization of Selective Factor D Inhibitors Targeting the Alternative Complement Pathway.
J.Med.Chem., 62, 2019
|
|
6QSW
 | | Complement factor B protease domain in complex with the reversible inhibitor N-(2-bromo-4-methylnaphthalen-1-yl)-4,5-dihydro-1H-imidazol-2-amine. | | Descriptor: | Complement factor B, SULFATE ION, ~{N}-(2-bromanyl-4-methyl-naphthalen-1-yl)-4,5-dihydro-1~{H}-imidazol-2-amine | | Authors: | Adams, C.M, Sellner, H, Ehara, T, Mac Sweeney, A, Crowley, M, Anderson, K, Karki, R, Mainolfi, N, Valeur, E, Sirockin, F, Gerhartz, B, Erbel, P, Hughes, N, Smith, T.M, Cumin, F, Argikar, U, Mogi, M, Sedrani, R, Wiesmann, C, Jaffee, B, Maibaum, J, Flohr, S, Harrison, R, Eder, J. | | Deposit date: | 2019-02-22 | | Release date: | 2019-03-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Small-molecule factor B inhibitor for the treatment of complement-mediated diseases.
Proc.Natl.Acad.Sci.USA, 116, 2019
|
|
6QSX
 | | Complement factor B protease domain in complex with the reversible inhibitor ((2S,4S)-1-((5,7-dimethyl-1H-indol-4-yl)methyl)-4-methoxypiperidin-2-yl)methanol. | | Descriptor: | Complement factor B, SULFATE ION, ZINC ION, ... | | Authors: | Adams, C.M, Sellner, H, Ehara, T, Mac Sweeney, A, Crowley, M, Anderson, K, Karki, R, Mainolfi, N, Valeur, E, Sirockin, F, Gerhartz, B, Erbel, P, Hughes, N, Smith, T.M, Cumin, F, Argikar, U, Mogi, M, Sedrani, R, Wiesmann, C, Jaffee, B, Maibaum, J, Flohr, S, Harrison, R, Eder, J. | | Deposit date: | 2019-02-22 | | Release date: | 2019-03-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Small-molecule factor B inhibitor for the treatment of complement-mediated diseases.
Proc.Natl.Acad.Sci.USA, 116, 2019
|
|
5AEA
 | |
5CLM
 | | 1,4-Oxazine BACE1 inhibitors | | Descriptor: | Beta-secretase 1, CHLORIDE ION, IODIDE ION, ... | | Authors: | Rombouts, F, Tresadern, G, Delgado, O, Martinez Lamenca, C, Van Gool, M, Garcia-Molina, A, Alonso De Diego, S, Oehlrich, D, Prokopcova, H, Alonso, J.M, Austin, N, Borghys, H, Van Brandt, S, Surkyn, M, De Cleyn, M, Vos, A, Alexander, R, MacDonald, G, Moechars, D, Trabanco, A, Gijsen, H. | | Deposit date: | 2015-07-16 | | Release date: | 2015-09-30 | | Last modified: | 2015-11-04 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | 1,4-Oxazine beta-Secretase 1 (BACE1) Inhibitors: From Hit Generation to Orally Bioavailable Brain Penetrant Leads.
J.Med.Chem., 58, 2015
|
|
8OM9
 | | MutSbeta bound to (CAG)2 DNA (open form) | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, DNA mismatch repair protein Msh2, DNA mismatch repair protein Msh3, ... | | Authors: | Lee, J.-H, Thomsen, M, Daub, H, Steinbacher, S, Sztyler, A, Thieulin-Pardo, G, Neudegger, T, Plotnikov, N, Iyer, R.R, Wilkinson, H, Monteagudo, E, Felsenfeld, D.P, Haque, T, Finley, M, Dominguez, C, Vogt, T.F, Prasad, B.C. | | Deposit date: | 2023-03-31 | | Release date: | 2023-05-24 | | Method: | ELECTRON MICROSCOPY (3.32 Å) | | Cite: | MutSbeta bound to (CAG)2 DNA (open form)
To Be Published
|
|
8OLX
 | | MutSbeta bound to (CAG)2 DNA (canonical form) | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, DNA (25-MER), DNA mismatch repair protein Msh2, ... | | Authors: | Lee, J.-H, Thomsen, M, Daub, H, Steinbacher, S, Sztyler, A, Thieulin-Pardo, G, Neudegger, T, Plotnikov, N, Iyer, R.R, Wilkinson, H, Monteagudo, E, Felsenfeld, D.P, Haque, T, Finley, M, Dominguez, C, Vogt, T.F, Prasad, B.C. | | Deposit date: | 2023-03-30 | | Release date: | 2023-05-24 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | MutSbeta bound to (CAG)2 DNA (canonical form)
To Be Published
|
|
8OM5
 | | DNA-free open form of MutSbeta | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, DNA mismatch repair protein Msh2, DNA mismatch repair protein Msh3, ... | | Authors: | Lee, J.-H, Thomsen, M, Daub, H, Steinbacher, S, Sztyler, A, Thieulin-Pardo, G, Neudegger, T, Plotnikov, N, Iyer, R.R, Wilkinson, H, Monteagudo, E, Felsenfeld, D.P, Haque, T, Finley, M, Dominguez, C, Vogt, T.F, Prasad, B.C. | | Deposit date: | 2023-03-31 | | Release date: | 2023-05-24 | | Method: | ELECTRON MICROSCOPY (3.52 Å) | | Cite: | DNA-free open form of MutSbeta
To Be Published
|
|
8OMO
 | | DNA-unbound MutSbeta-ATP complex (bent clamp form) | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, DNA mismatch repair protein Msh2, DNA mismatch repair protein Msh3, ... | | Authors: | Lee, J.-H, Thomsen, M, Daub, H, Steinbacher, S, Sztyler, A, Thieulin-Pardo, G, Neudegger, T, Plotnikov, N, Iyer, R.R, Wilkinson, H, Monteagudo, E, Felsenfeld, D.P, Haque, T, Finley, M, Dominguez, C, Vogt, T.F, Prasad, B.C. | | Deposit date: | 2023-03-31 | | Release date: | 2023-05-24 | | Method: | ELECTRON MICROSCOPY (3.43 Å) | | Cite: | DNA-unbound MutSbeta-ATP complex (bent clamp form)
To Be Published
|
|
8OMA
 | | MutSbeta bound to 61bp homoduplex DNA | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, DNA mismatch repair protein Msh2, DNA mismatch repair protein Msh3, ... | | Authors: | Lee, J.-H, Thomsen, M, Daub, H, Steinbacher, S, Sztyler, A, Thieulin-Pardo, G, Neudegger, T, Plotnikov, N, Iyer, R.R, Wilkinson, H, Monteagudo, E, Felsenfeld, D.P, Haque, T, Finley, M, Dominguez, C, Vogt, T.F, Prasad, B.C. | | Deposit date: | 2023-03-31 | | Release date: | 2023-05-24 | | Method: | ELECTRON MICROSCOPY (3.29 Å) | | Cite: | MutSbeta bound to 61bp homoduplex DNA
To Be Published
|
|
8OMQ
 | | DNA-unbound MutSbeta-ATP complex (straight clamp form) | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, DNA mismatch repair protein Msh2, DNA mismatch repair protein Msh3, ... | | Authors: | Lee, J.-H, Thomsen, M, Daub, H, Steinbacher, S, Sztyler, A, Thieulin-Pardo, G, Neudegger, T, Plotnikov, N, Iyer, R.R, Wilkinson, H, Monteagudo, E, Felsenfeld, D.P, Haque, T, Finley, M, Dominguez, C, Vogt, T.F, Prasad, B.C. | | Deposit date: | 2023-03-31 | | Release date: | 2023-05-24 | | Method: | ELECTRON MICROSCOPY (3.11 Å) | | Cite: | DNA-unbound MutSbeta-ATP complex (straight clamp form)
To Be Published
|
|
6U9I
 | | Crystal structure of BvnE pinacolase from Penicillium brevicompactum | | Descriptor: | BvnE, DI(HYDROXYETHYL)ETHER, GLYCEROL | | Authors: | Ye, Y, Du, L, Zhang, X, Newmister, S.A, McCauley, M, Alegre-Requena, J.V, Zhang, W, Mu, S, Minami, A, Fraley, A.E, Adrover-Castellano, M.L, Carney, N, Shende, V.V, Oikawa, H, Kato, H, Tsukamoto, S, Paton, R.S, Williams, R.M, Sherman, D.H, Li, S. | | Deposit date: | 2019-09-09 | | Release date: | 2020-09-09 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.777 Å) | | Cite: | Fungal-derived brevianamide assembly by a stereoselective semipinacolase.
Nat Catal, 3, 2020
|
|
1QKK
 | | Crystal structure of the receiver domain and linker region of DctD from Sinorhizobium meliloti | | Descriptor: | C4-DICARBOXYLATE TRANSPORT TRANSCRIPTIONAL REGULATORY PROTEIN | | Authors: | Meyer, M.G, Park, S, Zeringue, L, Staley, M, Mckinstry, M, Kaufman, R.I, Zhang, H, Yan, D, Yennawar, N, Farber, G.K, Nixon, B.T. | | Deposit date: | 1999-07-23 | | Release date: | 2000-07-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | A dimeric two-component receiver domain inhibits the sigma54-dependent ATPase in DctD.
Faseb J., 15, 2001
|
|
3ZYH
 | | CRYSTAL STRUCTURE OF PA-IL LECTIN COMPLEXED WITH GALBG0 AT 1.5 A RESOLUTION | | Descriptor: | 3-(beta-D-galactopyranosylthio)propanoic acid, CALCIUM ION, PA-I galactophilic lectin | | Authors: | Kadam, R.U, Bergmann, M, Hurley, M, Garg, D, Cacciarini, M, Swiderska, M.A, Nativi, C, Sattler, M, Smyth, A.R, Williams, P, Camara, M, Stocker, A, Darbre, T, Reymond, J.-L. | | Deposit date: | 2011-08-23 | | Release date: | 2011-09-21 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.501 Å) | | Cite: | A Glycopeptide Dendrimer Inhibitor of the Galactose Specific Lectin Leca and of Pseudomonas Aeruginosa Biofilms
Angew.Chem.Int.Ed.Engl., 50, 2011
|
|
3ZYB
 | | CRYSTAL STRUCTURE OF PA-IL LECTIN COMPLEXED WITH GALAG0 AT 2.3 A RESOLUTION | | Descriptor: | CALCIUM ION, GALA-LYS-PRO-LEUNH2, P-HYDROXYBENZOIC ACID, ... | | Authors: | Kadam, R.U, Bergmann, M, Hurley, M, Garg, D, Cacciarini, M, Swiderska, M.A, Nativi, C, Sattler, M, Smyth, A.R, Williams, P, Camara, M, Stocker, A, Darbre, T, Reymond, J.-L. | | Deposit date: | 2011-08-19 | | Release date: | 2011-09-21 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | A Glycopeptide Dendrimer Inhibitor of the Galactose-Specific Lectin Leca and of Pseudomonas Aeruginosa Biofilms.
Angew.Chem.Int.Ed.Engl., 50, 2011
|
|
3ZYF
 | | CRYSTAL STRUCTURE OF PA-IL LECTIN COMPLEXED WITH NPG AT 1.9 A RESOLUTION | | Descriptor: | 4-nitrophenyl beta-D-galactopyranoside, CALCIUM ION, PA-I GALACTOPHILIC LECTIN | | Authors: | Kadam, R.U, Bergmann, M, Hurley, M, Garg, D, Cacciarini, M, Swiderska, M.A, Nativi, C, Sattler, M, Smyth, A.R, Williams, P, Camara, M, Stocker, A, Darbre, T, Reymond, J.-L. | | Deposit date: | 2011-08-22 | | Release date: | 2011-09-21 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.944 Å) | | Cite: | A Glycopeptide Dendrimer Inhibitor of the Galactose-Specific Lectin Leca and of Pseudomonas Aeruginosa Biofilms.
Angew.Chem.Int.Ed.Engl., 50, 2011
|
|
5I4D
 | | 1.75 Angstrom Crystal Structure of Superantigen-like Protein, Exotoxin from Staphylococcus aureus, in Complex with Sialyl-LewisX. | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, N-acetyl-alpha-neuraminic acid-(2-3)-beta-D-galactopyranose-(1-4)-[alpha-L-fucopyranose-(1-3)]2-acetamido-2-deoxy-alpha-D-glucopyranose, Superantigen-like protein, ... | | Authors: | Minasov, G, Nocadello, S, Shuvalova, L, Filippova, E.V, Halavaty, A, Dubrovska, I, Bagnoli, F, Falugi, F, Bottomley, M, Grandi, G, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2016-02-11 | | Release date: | 2016-02-24 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | 1.75 Angstrom Crystal Structure of Superantigen-like Protein, Exotoxin from Staphylococcus aureus, in Complex with Sialyl-LewisX.
To Be Published
|
|
7A9B
 | | Crystal structure of Shank1 PDZ domain with ARAP3-derived peptide | | Descriptor: | 1,2-ETHANEDIOL, SH3 and multiple ankyrin repeat domains protein 1,Arf-GAP with Rho-GAP domain, ANK repeat and PH domain-containing protein 3 | | Authors: | Mariam McAuley, M, Ali, M, Ivarsson, Y, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-09-01 | | Release date: | 2020-10-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of Shank1 PDZ domain with ARAP3-derived peptide
to be published
|
|
5KNI
 | |
6P3O
 | | Tetrahydroprotoberberine N-methyltransferase in complex with (S)-cis-N-methylstylopine and S-adenosylhomocysteine | | Descriptor: | (5S,12bS)-5-methyl-6,7,12b,13-tetrahydro-2H,4H,10H-[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquinolino[3,2-a]isoquinolin-5-ium, S-ADENOSYL-L-HOMOCYSTEINE, Tetrahydroprotoberberine N-methyltransferase | | Authors: | Lang, D.E, Morris, J.S, Rowley, M, Torres, M.A, Maksimovich, V.A, Facchini, P.J, Ng, K.K.S. | | Deposit date: | 2019-05-24 | | Release date: | 2019-08-14 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-function studies of tetrahydroprotoberberineN-methyltransferase reveal the molecular basis of stereoselective substrate recognition.
J.Biol.Chem., 294, 2019
|
|
6Y8K
 | | Crystal structure of CD137 in complex with the cyclic peptide BCY10916 | | Descriptor: | 1,1',1''-(1,3,5-triazinane-1,3,5-triyl)tripropan-1-one, 1,2-ETHANEDIOL, ACETATE ION, ... | | Authors: | Upadhyaya, P, Kublin, J, Dods, R, Kristensson, J, Lahdenranta, J, Kleyman, M, Repash, E, Ma, J, Mudd, G, Van Rietschoten, K, Haines, E, Harrison, H, Beswick, P, Chen, L, McDonnell, K, Battula, S, Hurov, K, Keen, N. | | Deposit date: | 2020-03-05 | | Release date: | 2021-02-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.011 Å) | | Cite: | Anticancer immunity induced by a synthetic tumor-targeted CD137 agonist.
J Immunother Cancer, 9, 2021
|
|
6P3M
 | | Tetrahydroprotoberberine N-methyltransferase in complex with S-adenosylhomocysteine | | Descriptor: | S-ADENOSYL-L-HOMOCYSTEINE, SULFATE ION, tetrahydroprotoberberine N-methyltransferase | | Authors: | Lang, D.E, Morris, J.S, Rowley, M, Torres, M.A, Maksimovich, V.A, Facchini, P.J, Ng, K.K.S. | | Deposit date: | 2019-05-24 | | Release date: | 2019-08-14 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-function studies of tetrahydroprotoberberineN-methyltransferase reveal the molecular basis of stereoselective substrate recognition.
J.Biol.Chem., 294, 2019
|
|
