6AYS
 
 | | Crystal structure of Campylobacter jejuni 5'-methylthioadenosine/S-adenosyl homocysteine nucleosidase (MTAN) complexed with hexylthio-DADMe-Immucillin-A | | Descriptor: | (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(hexylsulfanyl)methyl]pyrrolidin-3-ol, 1,2-ETHANEDIOL, 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase | | Authors: | Harijan, R.K, Ducati, R.G, Bonanno, J.B, Almo, S.C, Schramm, V.L. | | Deposit date: | 2017-09-08 | | Release date: | 2018-09-12 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Transition-State Analogues of Campylobacter jejuni 5'-Methylthioadenosine Nucleosidase.
ACS Chem. Biol., 13, 2018
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4Y54
 | | Endothiapepsin in complex with fragment 56 | | Descriptor: | (2R)-(3-chlorophenyl)(hydroxy)ethanoic acid, 1,2-ETHANEDIOL, ACETATE ION, ... | | Authors: | Radeva, N, Heine, A, Klebe, G. | | Deposit date: | 2015-02-11 | | Release date: | 2016-03-02 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
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9JK1
 | | Crystal structure of CDK12/Cyclin K in complex with covalent inhibitor YJZ5118 | | Descriptor: | 1,2-ETHANEDIOL, Cyclin-K, Cyclin-dependent kinase 12, ... | | Authors: | Huang, W.X, Zhang, P.J, Yang, J.Z, Ding, K. | | Deposit date: | 2024-09-14 | | Release date: | 2025-05-07 | | Method: | X-RAY DIFFRACTION (2.72 Å) | | Cite: | Discovery of YJZ5118 : A Potent and Highly Selective Irreversible CDK12/13 Inhibitor with Synergistic Effects in Combination with Akt Inhibition.
J.Med.Chem., 68, 2025
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7UFV
 | | Crystal structure of the WDR domain of human DCAF1 in complex with OICR-6766 | | Descriptor: | (3P)-N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-3-(2-fluorophenyl)-1H-pyrazole-4-carboxamide, DDB1- and CUL4-associated factor 1, UNKNOWN ATOM OR ION | | Authors: | Kimani, S, Li, A, Li, Y, Dong, A, Hutchinson, A, Seitova, A, Wilson, B, Al-Awar, R, Vedadi, M, Brown, P, Arrowsmith, C.H, Edwards, A.M, Halabelian, L, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-03-23 | | Release date: | 2022-05-04 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of Nanomolar DCAF1 Small Molecule Ligands.
J.Med.Chem., 66, 2023
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6UKU
 | | STING C-terminal Domain Complexed with Non-cyclic Dinucleotide Compound 3 | | Descriptor: | 4,4'-[propane-1,3-diylbis(6-methoxy-1-benzothiene-5,2-diyl)]bis(4-oxobutanoic acid), fusion protein of Ubiquitin-like protein SMT3 and Stimulator of interferon protein c-terminal domain | | Authors: | Lesburg, C.A. | | Deposit date: | 2019-10-06 | | Release date: | 2020-08-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | An orally available non-nucleotide STING agonist with antitumor activity.
Science, 369, 2020
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7S85
 | | Crystal structure of CDK2 liganded with compound WN316 | | Descriptor: | 1,2-ETHANEDIOL, 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(trifluoromethoxy)benzoic acid, Cyclin-dependent kinase 2 | | Authors: | Sun, L, Schonbrunn, E. | | Deposit date: | 2021-09-17 | | Release date: | 2022-09-28 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Screening through Lead Optimization of High Affinity, Allosteric Cyclin-Dependent Kinase 2 (CDK2) Inhibitors as Male Contraceptives That Reduce Sperm Counts in Mice.
J.Med.Chem., 66, 2023
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5GI8
 | | Crystal Structure of Drosophila melanogaster Dopamine N-Acetyltransferase in Ternary Complex with CoA and Acetyl-dopamine | | Descriptor: | (4S,5S)-1,2-DITHIANE-4,5-DIOL, COENZYME A, Dopamine N-acetyltransferase, ... | | Authors: | Yang, Y.C, Lin, S.J, Cheng, K.C, Cheng, H.C, Lyu, P.C. | | Deposit date: | 2016-06-22 | | Release date: | 2017-07-05 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Crystal Structure of Drosophila melanogaster Dopamine N-Acetyltransferase in Ternary Complex with CoA and Acetyl-dopamine
To Be Published
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5CWA
 | | Structure of Anthranilate Synthase Component I (TrpE) from Mycobacterium tuberculosis with inhibitor bound | | Descriptor: | 3-{[(1Z)-1-carboxyprop-1-en-1-yl]oxy}-2-hydroxybenzoic acid, Anthranilate synthase component 1, GLYCEROL, ... | | Authors: | Johnston, J.M, Bashiri, G, Evans, G.L, Lott, J.S, Baker, E.N. | | Deposit date: | 2015-07-28 | | Release date: | 2015-08-12 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure and inhibition of subunit I of the anthranilate synthase complex of Mycobacterium tuberculosis and expression of the active complex.
Acta Crystallogr.,Sect.D, 71, 2015
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7CJM
 | | SARS CoV-2 PLpro in complex with GRL0617 | | Descriptor: | 5-amino-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide, Non-structural protein 3, ZINC ION | | Authors: | Fu, Z, Huang, H. | | Deposit date: | 2020-07-11 | | Release date: | 2020-09-02 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | The complex structure of GRL0617 and SARS-CoV-2 PLpro reveals a hot spot for antiviral drug discovery.
Nat Commun, 12, 2021
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3NBW
 | | X-ray structure of ketohexokinase in complex with a pyrazole compound | | Descriptor: | 5-amino-3-(methylsulfanyl)-1-phenyl-1H-pyrazole-4-carbonitrile, GLYCEROL, Ketohexokinase, ... | | Authors: | Abad, M.C, Gibbs, A.C, Spurlino, J.C. | | Deposit date: | 2010-06-04 | | Release date: | 2010-12-22 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.341 Å) | | Cite: | Electron density guided fragment-based lead discovery of ketohexokinase inhibitors.
J.Med.Chem., 53, 2010
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2X95
 | | Crystal structure of AnCE-lisinopril-tryptophan analogue, lisW-S complex | | Descriptor: | (S)-1-N2-(1-CARBOXY-3-PHENYLPROPYL)-L-LYSYL-L-TRYPTOPHAN, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Akif, M, Georgiadis, D, Mahajan, A, Dive, V, Sturrock, E.D, Isaac, R.E, Acharya, K.R. | | Deposit date: | 2010-03-14 | | Release date: | 2010-06-02 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | High Resolution Crystal Structures of Drosophila Melanogaster Angiotensin Converting Enzyme in Complex with Novel Inhibitors and Anti- Hypertensive Drugs.
J.Mol.Biol., 400, 2010
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5JIO
 | | Structure of Mycobacterium thermoresistibile trehalose-6-phosphate synthase ternary complex with ADP and Glucose-6-phosphate. | | Descriptor: | 1,2-ETHANEDIOL, 6-O-phosphono-alpha-D-glucopyranose, ADENOSINE-5'-DIPHOSPHATE, ... | | Authors: | Mendes, V, Verma, N, Blaszczyk, M, Blundell, T.L. | | Deposit date: | 2016-04-22 | | Release date: | 2017-05-10 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.711 Å) | | Cite: | Mycobacterial OtsA Structures Unveil Substrate Preference Mechanism and Allosteric Regulation by 2-Oxoglutarate and 2-Phosphoglycerate.
Mbio, 10, 2019
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5D0V
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6KYI
 | | Rice Rubisco in complex with sulfate ions | | Descriptor: | GLYCEROL, Ribulose bisphosphate carboxylase large chain, Ribulose bisphosphate carboxylase small chain, ... | | Authors: | Matsumura, H, Yoshizawa, T, Tanaka, S, Yoshikawa, H. | | Deposit date: | 2019-09-19 | | Release date: | 2020-09-16 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Hybrid Rubisco with Complete Replacement of Rice Rubisco Small Subunits by Sorghum Counterparts Confers C 4 Plant-like High Catalytic Activity.
Mol Plant, 13, 2020
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9JBH
 | | Cryo-EM structure of the human LYCHOS PLD homodimer | | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, CARDIOLIPIN, Lysosomal cholesterol signaling protein | | Authors: | Yu, S, Liang, L. | | Deposit date: | 2024-08-27 | | Release date: | 2025-07-16 | | Last modified: | 2025-08-27 | | Method: | ELECTRON MICROSCOPY (2.73 Å) | | Cite: | Structural insights into cholesterol sensing by the LYCHOS-mTORC1 pathway.
Nat Commun, 16, 2025
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4ZLE
 | | Cellobionic acid phosphorylase - ligand free structure | | Descriptor: | CHLORIDE ION, GLYCEROL, Putative b-glycan phosphorylase, ... | | Authors: | Nam, Y.W, Arakawa, T, Fushinobu, S. | | Deposit date: | 2015-05-01 | | Release date: | 2015-06-10 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal Structure and Substrate Recognition of Cellobionic Acid Phosphorylase, Which Plays a Key Role in Oxidative Cellulose Degradation by Microbes.
J.Biol.Chem., 290, 2015
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4ZLU
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4O33
 | | Crystal Structure of human PGK1 3PG and terazosin(TZN) ternary complex | | Descriptor: | 3-PHOSPHOGLYCERIC ACID, Phosphoglycerate kinase 1, [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl][(2R)-tetrahydrofuran-2-yl]methanone | | Authors: | Li, X.L, Finci, L.I, Wang, J.H. | | Deposit date: | 2013-12-18 | | Release date: | 2014-10-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Terazosin activates Pgk1 and Hsp90 to promote stress resistance.
Nat.Chem.Biol., 11, 2015
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6BFN
 | | Crystal structure of human IRAK1 | | Descriptor: | Interleukin-1 receptor-associated kinase 1, N-[2-methoxy-4-(morpholin-4-yl)phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide | | Authors: | Wang, L, Qiao, Q, Wu, H. | | Deposit date: | 2017-10-26 | | Release date: | 2017-12-06 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Crystal structure of human IRAK1.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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6B90
 | | Multiconformer model of apo WT PTP1B with glycerol at 100 K (ALTERNATIVE REFINEMENT OF PDB 1SUG showing conformational heterogeneity) | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. | | Deposit date: | 2017-10-09 | | Release date: | 2018-06-20 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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8SMQ
 | | Crystal Structure of the N-terminal Domain of the Cryptic Surface Protein (CD630_25440) from Clostridium difficile. | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, GLYCEROL, ... | | Authors: | Minasov, G, Shuvalova, L, Brunzelle, J.S, Kiryukhina, O, Wawrzak, Z, Satchell, K.J.F, Center for Structural Biology of Infectious Diseases (CSBID), Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2023-04-26 | | Release date: | 2023-05-10 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Protein target highlights in CASP15: Analysis of models by structure providers.
Proteins, 91, 2023
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6U6L
 | | BRD4-BD2 in complex with the cyclic peptide 3.1_2 | | Descriptor: | AMINO GROUP, Bromodomain-containing protein 4, Cyclic peptide 3.1_2, ... | | Authors: | Patel, K, Walshe, J.L, Walport, L.J, Mackay, J.P. | | Deposit date: | 2019-08-30 | | Release date: | 2020-08-19 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Cyclic peptides can engage a single binding pocket through highly divergent modes.
Proc.Natl.Acad.Sci.USA, 117, 2020
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9JBF
 | | Cryo-EM structure of the human LYCHOS Y57A mutant in complex with cholesteryl hemisuccinate in the contracted state | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, CHOLESTEROL, ... | | Authors: | Yu, S, Liang, L. | | Deposit date: | 2024-08-27 | | Release date: | 2025-07-16 | | Last modified: | 2025-08-27 | | Method: | ELECTRON MICROSCOPY (3.21 Å) | | Cite: | Structural insights into cholesterol sensing by the LYCHOS-mTORC1 pathway.
Nat Commun, 16, 2025
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6FDF
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9JBG
 | | Cryo-EM structure of the human LYCHOS in complex with lipids in the expanded state | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, Lysosomal cholesterol signaling protein, ... | | Authors: | Yu, S, Liang, L. | | Deposit date: | 2024-08-27 | | Release date: | 2025-07-16 | | Last modified: | 2025-08-27 | | Method: | ELECTRON MICROSCOPY (3.76 Å) | | Cite: | Structural insights into cholesterol sensing by the LYCHOS-mTORC1 pathway.
Nat Commun, 16, 2025
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