5SPH
 
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5SPK
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5SPL
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5SPJ
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5SFZ
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(ccnn1c2ccccc2)NC(=O)NCCc3c(oc(n3)c4ccccc4)C, micromolar IC50=0.843056 | | Descriptor: | MAGNESIUM ION, N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-N'-(1-phenyl-1H-pyrazol-5-yl)urea, ZINC ION, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Koerner, M, Rudolph, M.G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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4YW5
 | | Crystal Structure of Streptococcus pneumoniae NanC, complex with oseltamivir carboxylate | | Descriptor: | (3R,4R,5S)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid, 1,2-ETHANEDIOL, GLYCEROL, ... | | Authors: | Owen, C.D, Lukacik, P, Potter, J.A, Walsh, M, Taylor, G.L. | | Deposit date: | 2015-03-20 | | Release date: | 2015-09-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Streptococcus pneumoniae NanC: STRUCTURAL INSIGHTS INTO THE SPECIFICITY AND MECHANISM OF A SIALIDASE THAT PRODUCES A SIALIDASE INHIBITOR.
J.Biol.Chem., 290, 2015
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5SPO
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5SG7
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH N1=C(C(=O)C=CN1c2cccc(c2)C(F)(F)F)c3ccnn3c4c(cccc4)F, micromolar IC50=0.07 | | Descriptor: | 3-[1-(2-fluorophenyl)-1H-pyrazol-5-yl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4(1H)-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Brunner, M, Rudolph, M.G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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5SPR
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6JGL
 | | Crystal structure of barley exohydrolaseI W434H mutant in complex with methyl 2-thio-beta-sophoroside | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, BETA-D-GLUCAN GLUCOHYDROLASE ISOENZYME EXO1, ... | | Authors: | Luang, S, Streltsov, V.A, Hrmova, M. | | Deposit date: | 2019-02-14 | | Release date: | 2020-08-19 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | The evolutionary advantage of an aromatic clamp in plant family 3 glycoside exo-hydrolases.
Nat Commun, 13, 2022
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5SPU
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5SPT
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5SPS
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5BT5
 | | Crystal structure of BRD2 second bromodomain in complex with SGC-CBP30 chemical probe | | Descriptor: | 1,2-ETHANEDIOL, 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(morpholin-4-yl)propyl]-1H-benzimidazole, Bromodomain-containing protein 2 | | Authors: | Tallant, C, Hay, D, Krojer, T, Nunez-Alonso, G, Picaud, S, Newman, J.A, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Brennan, P.E, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-06-02 | | Release date: | 2015-07-01 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Crystal structure of BRD2 second bromodomain in complex with a 3,5-dimethylisoxazol ligand
To Be Published
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3L7L
 | | Structure of the Wall Teichoic Acid Polymerase TagF, H444N + CDPG (30 minute soak) | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, SULFATE ION, ... | | Authors: | Lovering, A.L, Strynadka, N.C.J. | | Deposit date: | 2009-12-28 | | Release date: | 2010-04-28 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Structure of the bacterial teichoic acid polymerase TagF provides insights into membrane association and catalysis.
Nat.Struct.Mol.Biol., 17, 2010
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5SPQ
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7B7V
 | | Structure of NUDT15 in complex with Acyclovir monophosphate | | Descriptor: | 2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methoxy]ethyl dihydrogen phosphate, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Rehling, D, Stenmark, P. | | Deposit date: | 2020-12-11 | | Release date: | 2021-05-19 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | NUDT15 polymorphism influences the metabolism and therapeutic effects of acyclovir and ganciclovir.
Nat Commun, 12, 2021
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7AUO
 | | Yeast Diphosphoinositol Polyphosphate Phosphohydrolase DDP1 in complex with PA-InsP8 | | Descriptor: | Diphosphoinositol polyphosphate phosphohydrolase DDP1, {[(1R,3S,4S,5R,6S)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl]bis[oxy(2-oxoethane-2,1-diyl)]}bis(phosphonic acid) | | Authors: | Marquez-Monino, M.A, Gonzalez, B. | | Deposit date: | 2020-11-03 | | Release date: | 2021-05-19 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Multiple substrate recognition by yeast diadenosine and diphosphoinositol polyphosphate phosphohydrolase through phosphate clamping.
Sci Adv, 7, 2021
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4IOQ
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7HZT
 | | Group deposition of Coxsackievirus A16 (G-10) 2A protease in complex with inhibitors from the ASAP AViDD centre -- Crystal structure of Coxsackievirus A16 (G-10) 2A protease in complex with ASAP-0032043-001 (A71EV2A-x3234) | | Descriptor: | 1-(oxetan-3-yl)-N-(2,4,6-trimethylphenyl)-1H-pyrazol-3-amine, DIMETHYL SULFOXIDE, Protease 2A, ... | | Authors: | Lithgo, R.M, Fairhead, M, Koekemoer, L, Balcomb, B.H, Capkin, E, Chandran, A.V, Golding, M, Godoy, A.S, Aschenbrenner, J.C, Marples, P.G, Ni, X, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Kenton, N, Tucker, J, DiPoto, M, Lee, A, Fearon, D, von Delft, F. | | Deposit date: | 2025-01-14 | | Release date: | 2025-02-12 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Group deposition of Coxsackievirus A16 (G-10) 2A protease in complex with inhibitors from the ASAP AViDD centre
To Be Published
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5SGY
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c12nc(cn1ccc(n2)NC(c3c(cnn3CC(C)C)Cl)=O)c4ccccc4, micromolar IC50=0.018785 | | Descriptor: | 4-chloro-1-(2-methylpropyl)-N-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-1H-pyrazole-5-carboxamide, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Peters, J, Rudolph, M.G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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5SDX
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(cccc(n1)CCc2nc(cn2C)c3ccccc3)N4CCOCC4, micromolar IC50=3.142777 | | Descriptor: | 4-{6-[(E)-2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethen-1-yl]pyridin-2-yl}morpholine, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Groebke-Zbinden, K, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2025-08-06 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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1PMN
 | | Crystal structure of JNK3 in complex with an imidazole-pyrimidine inhibitor | | Descriptor: | CYCLOPROPYL-{4-[5-(3,4-DICHLOROPHENYL)-2-[(1-METHYL)-PIPERIDIN]-4-YL-3-PROPYL-3H-IMIDAZOL-4-YL]-PYRIMIDIN-2-YL}AMINE, Mitogen-activated protein kinase 10 | | Authors: | Scapin, G, Patel, S.B, Lisnock, J, Becker, J.W, LoGrasso, P.V. | | Deposit date: | 2003-06-11 | | Release date: | 2003-09-09 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The structure of JNK3 in complex with small molecule inhibitors: structural basis for potency and selectivity
Chem.Biol., 10, 2003
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5SFR
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(c(C(=O)N(C)CC)cnn1C)C(Nc3nc2nc(cn2cc3)c4cc(ccc4)OCCF)=O, micromolar IC50=0.006128 | | Descriptor: | MAGNESIUM ION, N~4~-ethyl-N~5~-{(4S)-2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl}-N~4~,1-dimethyl-1H-pyrazole-4,5-dicarboxamide, ZINC ION, ... | | Authors: | Joseph, C, Gobbi, L, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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7EPO
 | | Ketosteroid Isomerase KSI with 5-nitrobenzoxazole (5NBI) | | Descriptor: | 5-nitro-1,2-benzoxazole, SnoaL-like domain-containing protein | | Authors: | Liang, Y, Zhang, Q, Bartlam, M. | | Deposit date: | 2021-04-27 | | Release date: | 2021-12-22 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structural characterization and Kemp eliminase activity of the Mycobacterium smegmatis Ketosteroid Isomerase.
Biochem.Biophys.Res.Commun., 560, 2021
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