1YQJ
 
 | | Crystal Structure of p38 Alpha in Complex with a Selective Pyridazine Inhibitor | | Descriptor: | 6((S)-3-BENZYLPIPERAZIN-1-YL)-3-(NAPHTHALEN-2-YL)-4-(PYRIDIN-4-YL)PYRAZINE, Mitogen-activated protein kinase 14, SULFATE ION | | Authors: | Tamayo, N, Liao, H, Goldberg, M, Syed, R, Li, V, Powers, D, Tudor, Y, Yu, V, Wong, M.L, Henkle, B, Middelton, S, Harvey, T, Jang, G, Hungate, R, Dominguez, C. | | Deposit date: | 2005-02-01 | | Release date: | 2005-04-26 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design and synthesis of potent pyridazine inhibitors of p38 MAP kinase.
Bioorg.Med.Chem.Lett., 15, 2005
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1H07
 | | CDK2 in complex with a disubstituted 4, 6-bis anilino pyrimidine CDK4 inhibitor | | Descriptor: | ((2-BROMO-4-METHYLPHENYL){6-[(4-{[(2R)-3-(DIMETHYLAMINO)-2-HYDROXYPROPYL]OXY}PHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)ACETONITRILE, ((2-BROMO-4-METHYLPHENYL){6-[(4-{[(2S)-3-(DIMETHYLAMINO)-2-HYDROXYPROPYL]OXY}PHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)ACETONITRILE, CELL DIVISION PROTEIN KINASE 2 | | Authors: | Beattie, J.F, Breault, G.A, Ellston, R.P.A, Green, S, Jewsbury, P.J, Midgley, C.J, Naven, R.T, Minshull, C.A, Pauptit, R.A, Tucker, J.A, Pease, J.E. | | Deposit date: | 2002-06-11 | | Release date: | 2003-07-11 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Cyclin-Dependent Kinase 4 Inhibitors as a Treatment for Cancer. Part 1: Identification and Optimisation of Substituted 4,6-Bis Anilino Pyrimidines
Bioorg.Med.Chem.Lett., 13, 2003
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3UK9
 | | Galactose-specific lectin from Dolichos lablab | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Shetty, K.N, Latha, V.L, Rao, R.N, Nadimpalli, S.K, Suguna, K. | | Deposit date: | 2011-11-09 | | Release date: | 2012-11-14 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (3.11 Å) | | Cite: | Affinity of a galactose-specific legume lectin from Dolichos lablab to adenine revealed by X-ray cystallography.
Iubmb Life, 65, 2013
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6RKO
 | | Cryo-EM structure of the E. coli cytochrome bd-I oxidase at 2.68 A resolution | | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, CIS-HEME D HYDROXYCHLORIN GAMMA-SPIROLACTONE, Cytochrome bd-I ubiquinol oxidase subunit 1, ... | | Authors: | Safarian, S, Hahn, A, Kuehlbrandt, W, Michel, H. | | Deposit date: | 2019-04-30 | | Release date: | 2019-10-16 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (2.68 Å) | | Cite: | Active site rearrangement and structural divergence in prokaryotic respiratory oxidases.
Science, 366, 2019
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7K8O
 | | Crystal structure of an anti-SARS-CoV-2 human neutralizing antibody Fab fragment, C002 | | Descriptor: | C002 Fab Heavy Chain, C002 Fab Light Chain, GLYCEROL, ... | | Authors: | Jette, C.A, Barnes, C.O, Bjorkman, P.J. | | Deposit date: | 2020-09-27 | | Release date: | 2020-10-21 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | SARS-CoV-2 neutralizing antibody structures inform therapeutic strategies.
Nature, 588, 2020
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5HZB
 | | Crystal structure of GII.10 P domain in complex with 2-fucosyllactose (2'FL) | | Descriptor: | 1,2-ETHANEDIOL, Capsid protein, alpha-L-fucopyranose-(1-2)-beta-D-galactopyranose-(1-4)-alpha-D-glucopyranose | | Authors: | Hansman, G.S, Koromyslova, A.D, Singh, B.K.S. | | Deposit date: | 2016-02-02 | | Release date: | 2016-03-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.553 Å) | | Cite: | Structural Basis for Norovirus Inhibition by Human Milk Oligosaccharides.
J.Virol., 90, 2016
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6B1J
 | | Crystal structure KPC-2 beta-lactamase complexed with WCK 5107 by soaking | | Descriptor: | (2S,5R)-1-formyl-N'-[(3R)-piperidine-3-carbonyl]-5-[(sulfooxy)amino]piperidine-2-carbohydrazide, 1,2-ETHANEDIOL, CITRIC ACID, ... | | Authors: | van den Akker, F, Nguyen, N.Q. | | Deposit date: | 2017-09-18 | | Release date: | 2018-08-01 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Strategic Approaches to Overcome Resistance against Gram-Negative Pathogens Using beta-Lactamase Inhibitors and beta-Lactam Enhancers: Activity of Three Novel Diazabicyclooctanes WCK 5153, Zidebactam (WCK 5107), and WCK 4234.
J. Med. Chem., 61, 2018
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3EXU
 | | A glycoside hydrolase family 11 xylanase with an extended thumb region | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Endo-1,4-beta-xylanase, GLYCEROL | | Authors: | Vandermarliere, E, Pollet, A, Strelkov, S.V, Delcour, J.A, Courtin, C.M. | | Deposit date: | 2008-10-17 | | Release date: | 2009-08-25 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Crystallographic and activity-based evidence for thumb flexibility and its relevance in glycoside hydrolase family 11 xylanases
Proteins, 77, 2009
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3M8O
 | | Human IgA1 Fab fragment | | Descriptor: | CHLORIDE ION, GLYCEROL, IMMUNOGLOBULIN A1 HEAVY CHAIN, ... | | Authors: | Buschiazzo, A, Trajtenberg, F, Correa, A, Oppezzo, P, Pritsch, O, Dighiero, G. | | Deposit date: | 2010-03-18 | | Release date: | 2011-03-30 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structure of a human IgA1 Fab fragment at 1.55 angstrom resolution: potential effect of the constant domains on antigen-affinity modulation
Acta Crystallogr.,Sect.D, 69, 2013
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9ETI
 | | Complex structure of IL-36R D1-D2 domain with 36R-D481 and BI655130 Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-[3-[[(1~{S})-1-(3-bromophenyl)-3-[2-(2-morpholin-4-ylethoxy)ethylamino]-3-oxidanylidene-propyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-5-cyano-thieno[2,3-b]pyridine-2-carboxylic acid, ... | | Authors: | Scheufler, C, Wirth, E, Lehmann, S. | | Deposit date: | 2024-03-26 | | Release date: | 2025-02-26 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery of selective low molecular weight interleukin-36 receptor antagonists by encoded library technologies.
Nat Commun, 16, 2025
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6RN7
 | | DPP1 in complex with inhibitor | | Descriptor: | (2~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Kack, H. | | Deposit date: | 2019-05-08 | | Release date: | 2019-08-28 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | DPP1 Inhibitors: Exploring the Role of Water in the S2 Pocket of DPP1 with Substituted Pyrrolidines.
Acs Med.Chem.Lett., 10, 2019
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1NHH
 | | Crystal structure of N-terminal 40KD MutL protein (LN40) complex with ADPnP and one Rubidium | | Descriptor: | 1,2-ETHANEDIOL, DNA mismatch repair protein mutL, MAGNESIUM ION, ... | | Authors: | Hu, X, Machius, M, Yang, W. | | Deposit date: | 2002-12-19 | | Release date: | 2003-06-10 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Monovalent cation dependence and preference of GHKL ATPases and kinases
FEBS Lett., 544, 2003
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2V5K
 | | Class II aldolase HpcH - magnesium - oxamate complex | | Descriptor: | 2,4-DIHYDROXYHEPT-2-ENE-1,7-DIOIC ACID ALDOLASE, MAGNESIUM ION, OXAMIC ACID, ... | | Authors: | Rea, D, Fulop, V, Bugg, T.D.H, Roper, D.I. | | Deposit date: | 2007-07-06 | | Release date: | 2007-10-02 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure and Mechanism of Hpch: A Metal Ion Dependent Class II Aldolase from the Homoprotocatechuate Degradation Pathway of Escherichia Coli.
J.Mol.Biol., 373, 2007
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7FTM
 | | Crystal Structure of human cyclic GMP-AMP synthase in complex with 2-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]acetic acid | | Descriptor: | Cyclic GMP-AMP synthase, ZINC ION, [2-(4-fluoroanilino)-1,3-thiazol-4-yl]acetic acid | | Authors: | Leibrock, L, Benz, J, Groebke-Zbinden, K, Brunner, M, Rudolph, M.G. | | Deposit date: | 2023-02-08 | | Release date: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.698 Å) | | Cite: | Crystal Structure of a human cyclic GMP-AMP synthase complex
To be published
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4N9B
 | | Fragment-based Design of 3-Aminopyridine-derived Amides as Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (NAMPT) | | Descriptor: | 1-methyl-N-(pyridin-3-yl)-1H-pyrazole-5-carboxamide, Nicotinamide phosphoribosyltransferase, PHOSPHATE ION | | Authors: | Dragovich, P.S, Zhao, G, Baumeister, T, Bravo, B, Giannetti, A.M, Ho, Y, Hua, R, Li, G, Liang, X, O'Brien, T, Skelton, N.J, Wang, C, Zhai, Q, Oh, A, Wang, W, Wang, Y, Xiao, Y, Yuen, P, Zak, M, Zheng, X. | | Deposit date: | 2013-10-20 | | Release date: | 2014-02-19 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.859 Å) | | Cite: | Fragment-based design of 3-aminopyridine-derived amides as potent inhibitors of human nicotinamide phosphoribosyltransferase (NAMPT).
Bioorg.Med.Chem.Lett., 24, 2014
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8B6H
 | | Cryo-EM structure of cytochrome c oxidase dimer (complex IV) from respiratory supercomplex of Tetrahymena thermophila | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2-(HEXADECANOYLOXY)-1-[(PHOSPHONOOXY)METHYL]ETHYL HEXADECANOATE, ... | | Authors: | Muhleip, A, Kock Flygaard, R, Amunts, A. | | Deposit date: | 2022-09-27 | | Release date: | 2023-03-29 | | Last modified: | 2023-04-12 | | Method: | ELECTRON MICROSCOPY (2.6 Å) | | Cite: | Structural basis of mitochondrial membrane bending by the I-II-III 2 -IV 2 supercomplex.
Nature, 615, 2023
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3F1O
 | | Crystal structure of the high affinity heterodimer of HIF2 alpha and ARNT C-terminal PAS domains, with an internally-bound artificial ligand | | Descriptor: | 1,2-ETHANEDIOL, Aryl hydrocarbon receptor nuclear translocator, Endothelial PAS domain-containing protein 1, ... | | Authors: | Scheuermann, T.H, Tomchick, D.R, Machius, M, Guo, Y, Bruick, R.K, Gardner, K.H. | | Deposit date: | 2008-10-28 | | Release date: | 2009-01-20 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.598 Å) | | Cite: | Artificial ligand binding within the HIF2alpha PAS-B domain of the HIF2 transcription factor.
Proc.Natl.Acad.Sci.USA, 106, 2009
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4D8Y
 | | Crystal structure of the hexameric purine nucleoside phosphorylase from Bacillus subtilis in space group P212121 at pH 5.6 | | Descriptor: | GLYCEROL, Purine nucleoside phosphorylase deoD-type, SULFATE ION | | Authors: | Santos, C.R, Meza, A.N, Martins, N.H, Giuseppe, P.O, Murakami, M.T. | | Deposit date: | 2012-01-11 | | Release date: | 2012-09-26 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Insights into phosphate cooperativity and influence of substrate modifications on binding and catalysis of hexameric purine nucleoside phosphorylases.
Plos One, 7, 2012
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5E28
 | | Crystal structure of human carbonic anhydrase II in complex with the 4-(4-aminophenyl)benzenesulfonamide inhibitor | | Descriptor: | 4'-aminobiphenyl-4-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Ferraroni, M, Supuran, C.T. | | Deposit date: | 2015-09-30 | | Release date: | 2016-01-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | 4-Arylbenzenesulfonamides as Human Carbonic Anhydrase Inhibitors (hCAIs): Synthesis by Pd Nanocatalyst-Mediated Suzuki-Miyaura Reaction, Enzyme Inhibition, and X-ray Crystallographic Studies.
J.Med.Chem., 59, 2016
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7FTR
 | | Crystal Structure of human cyclic GMP-AMP synthase in complex with (Z)-N-(4-acetylphenyl)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide | | Descriptor: | (2Z)-N-(4-acetylphenyl)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide, ADENOSINE-5'-TRIPHOSPHATE, Cyclic GMP-AMP synthase, ... | | Authors: | Leibrock, L, Benz, J, Groebke-Zbinden, K, Canesso, R, Rudolph, M.G. | | Deposit date: | 2023-02-08 | | Release date: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Crystal Structure of a human cyclic GMP-AMP synthase complex
To be published
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7C7B
 | | Crystal structure of human TRAP1 with SJT009 | | Descriptor: | 2-azanyl-9-[(6-bromanyl-1,3-benzodioxol-5-yl)methyl]-6-chloranyl-purin-8-ol, Heat shock protein 75 kDa, mitochondrial | | Authors: | Kim, D, Yang, S, Yoon, N.G, Park, E, Kim, S.Y, Kang, B.H, Lee, C, Kang, S. | | Deposit date: | 2020-05-24 | | Release date: | 2021-05-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Design and Synthesis of TRAP1 Selective Inhibitors: H-Bonding with Asn171 Residue in TRAP1 Increases Paralog Selectivity.
Acs Med.Chem.Lett., 12, 2021
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7JQ5
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI8 | | Descriptor: | 3C-like proteinase, N-[(BENZYLOXY)CARBONYL]-O-(TERT-BUTYL)-L-THREONYL-3-CYCLOHEXYL-N-[(1S)-2-HYDROXY-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}ETHYL]-L-ALANINAMIDE | | Authors: | Yang, K, Liu, W. | | Deposit date: | 2020-08-10 | | Release date: | 2020-12-23 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*.
Chemmedchem, 16, 2021
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7GAL
 | | PanDDA analysis group deposition -- Crystal Structure of MAP1LC3B in complex with Z291279160 | | Descriptor: | 1,2-ETHANEDIOL, 1-[2-(trifluoromethyloxy)phenyl]thiourea, CHLORIDE ION, ... | | Authors: | Kumar, A, Marples, P.G, Tomlinson, C.W.E, Fearon, D, von-Delft, F, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-08-10 | | Release date: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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1YTI
 | | SIV PROTEASE CRYSTALLIZED WITH PEPTIDE PRODUCT | | Descriptor: | PEPTIDE PRODUCT, SIV PROTEASE | | Authors: | Rose, R.B, Craik, C.S, Douglas, N.L, Stroud, R.M. | | Deposit date: | 1996-08-01 | | Release date: | 1997-03-12 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Three-dimensional structures of HIV-1 and SIV protease product complexes.
Biochemistry, 35, 1996
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5OT6
 | | The crystal structure of CK2alpha in complex with compound 19 | | Descriptor: | (3-chloranyl-4-phenyl-phenyl)methyl-[2-(1~{H}-pyrrol-2-yl)ethyl]azanium, ACETATE ION, Casein kinase II subunit alpha, ... | | Authors: | Brear, P, De Fusco, C, Iegre, J, Yoshida, M, Mitchell, S, Rossmann, M, Carro, L, Sore, H, Hyvonen, M, Spring, D. | | Deposit date: | 2017-08-21 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Second-generation CK2 alpha inhibitors targeting the alpha D pocket.
Chem Sci, 9, 2018
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