8OEG
 
 | | PDE4B bound to MAPI compound 92a | | Descriptor: | MAGNESIUM ION, ZINC ION, [(1~{S})-2-[3,5-bis(chloranyl)-1-oxidanyl-pyridin-4-yl]-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[(1~{R})-2-[[(3~{R})-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxidanylidene-1-phenyl-ethyl]amino]methyl]thiophene-2-carboxylate, ... | | Authors: | Rizzi, A, Armani, E. | | Deposit date: | 2023-03-10 | | Release date: | 2023-04-26 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Optimization of M 3 Antagonist-PDE4 Inhibitor (MAPI) Dual Pharmacology Molecules for the Treatment of COPD.
J.Med.Chem., 66, 2023
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8GKF
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6W1T
 | | RT XFEL structure of Photosystem II 250 microseconds after the second illumination at 2.01 Angstrom resolution | | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | | Authors: | Ibrahim, M, Fransson, T, Chatterjee, R, Cheah, M.H, Hussein, R, Lassalle, L, Sutherlin, K.D, Young, I.D, Fuller, F.D, Gul, S, Kim, I.-S, Simon, P.S, de Lichtenberg, C, Chernev, P, Bogacz, I, Pham, C, Orville, A.M, Saichek, N, Northen, T.R, Batyuk, A, Carbajo, S, Alonso-Mori, R, Tono, K, Owada, S, Bhowmick, A, Bolotovski, R, Mendez, D, Moriarty, N.W, Holton, J.M, Dobbek, H, Brewster, A.S, Adams, P.D, Sauter, N.K, Bergmann, U, Zouni, A, Messinger, J, Kern, J, Yachandra, V.K, Yano, J. | | Deposit date: | 2020-03-04 | | Release date: | 2020-05-13 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Untangling the sequence of events during the S2→ S3transition in photosystem II and implications for the water oxidation mechanism.
Proc.Natl.Acad.Sci.USA, 117, 2020
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8OMJ
 | | hKHK-C in complex with compound 28 | | Descriptor: | Ketohexokinase, SULFATE ION, [3-[[6-[(3~{a}~{R},6~{a}~{S})-2,3,3~{a},4,6,6~{a}-hexahydro-1~{H}-pyrrolo[3,4-c]pyrrol-5-yl]-3-cyano-4-(trifluoromethyl)pyridin-2-yl]amino]-4-methylsulfanyl-phenyl]methoxy-methyl-phosphinic acid | | Authors: | Pautsch, A, Ebenhoch, R. | | Deposit date: | 2023-03-31 | | Release date: | 2024-07-10 | | Last modified: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (1.978 Å) | | Cite: | Discovery of BI-9787, a potent zwitterionic ketohexokinase inhibitor with oral bioavailability.
Bioorg.Med.Chem.Lett., 112, 2024
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3FAQ
 | | Crystal structure of lactoperoxidase complex with cyanide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, CYANIDE ION, ... | | Authors: | Sheikh, I.A, Singh, N, Sharma, S, Kaur, P, Srinivasan, A, Singh, T.P. | | Deposit date: | 2008-11-18 | | Release date: | 2009-03-31 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural Evidence of Substrate Specificity in Mammalian Peroxidases: STRUCTURE OF THE THIOCYANATE COMPLEX WITH LACTOPEROXIDASE AND ITS INTERACTIONS AT 2.4 A RESOLUTION
J.Biol.Chem., 284, 2009
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6W1U
 | | RT XFEL structure of Photosystem II 400 microseconds after the second illumination at 2.09 Angstrom resolution | | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | | Authors: | Ibrahim, M, Fransson, T, Chatterjee, R, Cheah, M.H, Hussein, R, Lassalle, L, Sutherlin, K.D, Young, I.D, Fuller, F.D, Gul, S, Kim, I.-S, Simon, P.S, de Lichtenberg, C, Chernev, P, Bogacz, I, Pham, C, Orville, A.M, Saichek, N, Northen, T.R, Batyuk, A, Carbajo, S, Alonso-Mori, R, Tono, K, Owada, S, Bhowmick, A, Bolotovski, R, Mendez, D, Moriarty, N.W, Holton, J.M, Dobbek, H, Brewster, A.S, Adams, P.D, Sauter, N.K, Bergmann, U, Zouni, A, Messinger, J, Kern, J, Yachandra, V.K, Yano, J. | | Deposit date: | 2020-03-04 | | Release date: | 2020-05-20 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Untangling the sequence of events during the S2→ S3transition in photosystem II and implications for the water oxidation mechanism.
Proc.Natl.Acad.Sci.USA, 117, 2020
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8Z6K
 | | SFX structure of CraCRY 166 ms after photoexcitation of the oxidized protein | | Descriptor: | CHLORIDE ION, Cryptochrome photoreceptor, FLAVIN-ADENINE DINUCLEOTIDE | | Authors: | Maestre-Reyna, M, Hosokawa, Y, Wang, P.-H, Saft, M, Caramello, N, Engilberge, S, Franz-Badur, S, Ngura Putu, E.P.G, Nakamura, M, Wu, W.-J, Wu, H.-Y, Lee, C.-C, Huang, W.-C, Huang, K.-F, Chang, Y.-K, Yang, C.-H, Lin, W.-T, Yang, K.-C, Ban, Y, Imura, T, Kazuoka, A, Tanida, E, Owada, S, Joti, Y, Tanaka, R, Tanaka, T, Luo, F, Tono, K, Kiontke, S, Korf, L, Umena, Y, Tosha, T, Bessho, Y, Nango, E, Iwata, S, Royant, A, Tsai, M.-D, Yamamoto, J, Essen, L.-O. | | Deposit date: | 2024-04-19 | | Release date: | 2025-05-14 | | Last modified: | 2025-05-28 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Capturing structural intermediates in an animal-like cryptochrome photoreceptor by time-resolved crystallography.
Sci Adv, 11, 2025
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8I67
 | | Crystal structure of Mycobacterium tuberculosis Uracil-DNA glycosylase in complex with 2,4-Thiazolidinedione, Form I | | Descriptor: | 1,2-ETHANEDIOL, 1,3-thiazolidine-2,4-dione, Uracil-DNA glycosylase | | Authors: | Raj, P, Paul, A, Gopal, B. | | Deposit date: | 2023-01-27 | | Release date: | 2023-07-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Crystal structures of non-uracil ring fragments in complex with Mycobacterium tuberculosis uracil DNA glycosylase (MtUng) as a starting point for novel inhibitor design: A case study with the barbituric acid fragment.
Eur.J.Med.Chem., 258, 2023
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8I61
 | | Crystal structure of Mycobacterium tuberculosis Uracil-DNA glycosylase in complex with Barbituric acid and Citric acid, Form I | | Descriptor: | 1,2-ETHANEDIOL, BARBITURIC ACID, CITRIC ACID, ... | | Authors: | Raj, P, Paul, A, Gopal, B. | | Deposit date: | 2023-01-27 | | Release date: | 2023-07-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | Crystal structures of non-uracil ring fragments in complex with Mycobacterium tuberculosis uracil DNA glycosylase (MtUng) as a starting point for novel inhibitor design: A case study with the barbituric acid fragment.
Eur.J.Med.Chem., 258, 2023
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8I69
 | | Crystal structure of Mycobacterium tuberculosis Uracil-DNA glycosylase in complex with 5-Fluoroorotic acid and Citric acid, Form I | | Descriptor: | 1,2-ETHANEDIOL, 5-FLUORO-2,6-DIOXO-1,2,3,6-TETRAHYDROPYRIMIDINE-4-CARBOXYLIC ACID, CITRIC ACID, ... | | Authors: | Raj, P, Paul, A, Gopal, B. | | Deposit date: | 2023-01-27 | | Release date: | 2023-07-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structures of non-uracil ring fragments in complex with Mycobacterium tuberculosis uracil DNA glycosylase (MtUng) as a starting point for novel inhibitor design: A case study with the barbituric acid fragment.
Eur.J.Med.Chem., 258, 2023
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8I6B
 | | Crystal structure of Mycobacterium tuberculosis Uracil-DNA glycosylase in complex with 5-Hydroxy-2,4(1H,3H)-pyrimidinedione, Form I | | Descriptor: | 1,2-ETHANEDIOL, 5-oxidanyl-1~{H}-pyrimidine-2,4-dione, CHLORIDE ION, ... | | Authors: | Raj, P, Paul, A, Gopal, B. | | Deposit date: | 2023-01-27 | | Release date: | 2023-07-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal structures of non-uracil ring fragments in complex with Mycobacterium tuberculosis uracil DNA glycosylase (MtUng) as a starting point for novel inhibitor design: A case study with the barbituric acid fragment.
Eur.J.Med.Chem., 258, 2023
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8I63
 | | Crystal structure of Mycobacterium tuberculosis Uracil-DNA glycosylase in complex with Barbituric acid, Form III | | Descriptor: | 1,2-ETHANEDIOL, BARBITURIC ACID, Uracil-DNA glycosylase | | Authors: | Raj, P, Paul, A, Gopal, B. | | Deposit date: | 2023-01-27 | | Release date: | 2023-07-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal structures of non-uracil ring fragments in complex with Mycobacterium tuberculosis uracil DNA glycosylase (MtUng) as a starting point for novel inhibitor design: A case study with the barbituric acid fragment.
Eur.J.Med.Chem., 258, 2023
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8I62
 | | Crystal structure of Mycobacterium tuberculosis Uracil-DNA glycosylase in complex with Barbituric acid, Form I | | Descriptor: | 1,2-ETHANEDIOL, BARBITURIC ACID, CHLORIDE ION, ... | | Authors: | Raj, P, Paul, A, Gopal, B. | | Deposit date: | 2023-01-27 | | Release date: | 2023-07-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | Crystal structures of non-uracil ring fragments in complex with Mycobacterium tuberculosis uracil DNA glycosylase (MtUng) as a starting point for novel inhibitor design: A case study with the barbituric acid fragment.
Eur.J.Med.Chem., 258, 2023
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8I65
 | | Crystal structure of Mycobacterium tuberculosis Uracil-DNA glycosylase in complex with isoorotic acid (2,4-Dihydroxypyrimidine-5-carboxylic Acid), Form I | | Descriptor: | 1,2-ETHANEDIOL, 2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid, Uracil-DNA glycosylase | | Authors: | Raj, P, Paul, A, Gopal, B. | | Deposit date: | 2023-01-27 | | Release date: | 2023-07-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Crystal structures of non-uracil ring fragments in complex with Mycobacterium tuberculosis uracil DNA glycosylase (MtUng) as a starting point for novel inhibitor design: A case study with the barbituric acid fragment.
Eur.J.Med.Chem., 258, 2023
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8I66
 | | Crystal structure of Mycobacterium tuberculosis Uracil-DNA glycosylase in complex with isoorotic acid (2,4-Dihydroxypyrimidine-5-carboxylic Acid) and citric acid, Form I | | Descriptor: | 2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid, CITRIC ACID, Uracil-DNA glycosylase | | Authors: | Raj, P, Paul, A, Gopal, B. | | Deposit date: | 2023-01-27 | | Release date: | 2023-07-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal structures of non-uracil ring fragments in complex with Mycobacterium tuberculosis uracil DNA glycosylase (MtUng) as a starting point for novel inhibitor design: A case study with the barbituric acid fragment.
Eur.J.Med.Chem., 258, 2023
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8I6A
 | | Crystal structure of Mycobacterium tuberculosis Uracil-DNA glycosylase in complex with Orotic acid, Form III | | Descriptor: | 1,2-ETHANEDIOL, OROTIC ACID, Uracil-DNA glycosylase | | Authors: | Raj, P, Paul, A, Gopal, B. | | Deposit date: | 2023-01-27 | | Release date: | 2023-07-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structures of non-uracil ring fragments in complex with Mycobacterium tuberculosis uracil DNA glycosylase (MtUng) as a starting point for novel inhibitor design: A case study with the barbituric acid fragment.
Eur.J.Med.Chem., 258, 2023
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8I6C
 | | Crystal structure of Mycobacterium tuberculosis Uracil-DNA glycosylase in complex with 6-Formyl-uracil, Form III | | Descriptor: | 6-[bis(oxidanyl)methyl]-5~{H}-pyrimidine-2,4-dione, Uracil-DNA glycosylase | | Authors: | Raj, P, Paul, A, Gopal, B. | | Deposit date: | 2023-01-27 | | Release date: | 2023-07-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Crystal structures of non-uracil ring fragments in complex with Mycobacterium tuberculosis uracil DNA glycosylase (MtUng) as a starting point for novel inhibitor design: A case study with the barbituric acid fragment.
Eur.J.Med.Chem., 258, 2023
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8I6D
 | | Crystal structure of Mycobacterium tuberculosis Uracil-DNA glycosylase in complex with 5-Hydroxy-2,4(1H,3H)-pyrimidinedione, Form VI | | Descriptor: | 1,2-ETHANEDIOL, 5-oxidanyl-1~{H}-pyrimidine-2,4-dione, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Raj, P, Paul, A, Gopal, B. | | Deposit date: | 2023-01-27 | | Release date: | 2023-07-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structures of non-uracil ring fragments in complex with Mycobacterium tuberculosis uracil DNA glycosylase (MtUng) as a starting point for novel inhibitor design: A case study with the barbituric acid fragment.
Eur.J.Med.Chem., 258, 2023
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8I64
 | | Crystal structure of Mycobacterium tuberculosis Uracil-DNA glycosylase in complex with Barbituric acid, Form II | | Descriptor: | 1,2-ETHANEDIOL, BARBITURIC ACID, Uracil-DNA glycosylase | | Authors: | Raj, P, Paul, A, Gopal, B. | | Deposit date: | 2023-01-27 | | Release date: | 2023-07-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Crystal structures of non-uracil ring fragments in complex with Mycobacterium tuberculosis uracil DNA glycosylase (MtUng) as a starting point for novel inhibitor design: A case study with the barbituric acid fragment.
Eur.J.Med.Chem., 258, 2023
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8I68
 | | Crystal structure of Mycobacterium tuberculosis Uracil-DNA glycosylase in complex with Uric acid, Form III | | Descriptor: | 1,2-ETHANEDIOL, URIC ACID, Uracil-DNA glycosylase | | Authors: | Raj, P, Paul, A, Gopal, B. | | Deposit date: | 2023-01-27 | | Release date: | 2023-07-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Crystal structures of non-uracil ring fragments in complex with Mycobacterium tuberculosis uracil DNA glycosylase (MtUng) as a starting point for novel inhibitor design: A case study with the barbituric acid fragment.
Eur.J.Med.Chem., 258, 2023
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8JL8
 | | Crystal structure of the collagen binding domain of Cnm from Streptococcus mutans | | Descriptor: | Collagen-binding adhesin, GLYCEROL, SULFATE ION | | Authors: | Tanaka, S.-i, Hirata, A, Takano, K. | | Deposit date: | 2023-06-02 | | Release date: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Structure, Stability and Binding Properties of Collagen-Binding Domains from Streptococcus mutans.
Chemistry, 5, 2023
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4TWN
 | | Human EphA3 Kinase domain in complex with Birb796 | | Descriptor: | 1-(5-TERT-BUTYL-2-P-TOLYL-2H-PYRAZOL-3-YL)-3-[4-(2-MORPHOLIN-4-YL-ETHOXY)-NAPHTHALEN-1-YL]-UREA, Ephrin type-A receptor 3 | | Authors: | Dong, J, Caflisch, A. | | Deposit date: | 2014-07-01 | | Release date: | 2015-05-13 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.706 Å) | | Cite: | Structural Analysis of the Binding of Type I, I1/2, and II Inhibitors to Eph Tyrosine Kinases.
Acs Med.Chem.Lett., 6, 2015
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8FIH
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7F6H
 | | Cryo-EM structure of human bradykinin receptor BK2R in complex Gq proteins and bradykinin | | Descriptor: | Bradykinin, Bradykinin receptor BK2R, CHOLESTEROL, ... | | Authors: | Shen, J, Zhang, D, Fu, Y, Chen, A, Zhang, H. | | Deposit date: | 2021-06-25 | | Release date: | 2022-01-05 | | Last modified: | 2025-07-02 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Cryo-EM structures of human bradykinin receptor-G q proteins complexes.
Nat Commun, 13, 2022
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7FHJ
 | | Crystal structure of BAZ2A with DNA | | Descriptor: | Bromodomain adjacent to zinc finger domain protein 2A, DNA (5'-D(*CP*GP*GP*AP*AP*TP*GP*TP*AP*GP*GP*C)-3'), DNA (5'-D(*GP*CP*CP*TP*AP*(5CM)P*AP*TP*TP*CP*CP*G)-3'), ... | | Authors: | Liu, K, Dong, A, Li, Y, Loppnau, P, Edwards, A.M, Arrowsmith, C.H, Min, J, Structural Genomics Consortium, Structural Genomics Consortium (SGC) | | Deposit date: | 2021-07-29 | | Release date: | 2021-12-29 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Structural basis of the TAM domain of BAZ2A in binding to DNA or RNA independent of methylation status.
J.Biol.Chem., 297, 2021
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