3UDV
 
 | | Crystal structure of E. coli HPPK in complex with bisubstrate analogue inhibitor J1C | | Descriptor: | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 5'-S-[1-(2-{[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)carbonyl]amino}ethyl)piperidin-4-yl]-5'-thioadenosine, ACETATE ION | | Authors: | Shaw, G, Shi, G, Ji, X. | | Deposit date: | 2011-10-28 | | Release date: | 2012-01-04 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Bisubstrate analogue inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase: New design with improved properties.
Bioorg.Med.Chem., 20, 2012
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5O6V
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6GRZ
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5VJ2
 | | Structure of human respiratory syncytial virus non-structural protein 1 (NS1) | | Descriptor: | 1,4-DIETHYLENE DIOXIDE, CHLORIDE ION, GLYCEROL, ... | | Authors: | Leung, D.W, Borek, D.M, Amarasinghe, G.K. | | Deposit date: | 2017-04-18 | | Release date: | 2017-07-12 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Structural basis for human respiratory syncytial virus NS1-mediated modulation of host responses.
Nat Microbiol, 2, 2017
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5WHR
 | | Discovery of a novel and selective IDO-1 inhibitor PF-06840003 and its characterization as a potential clinical candidate. | | Descriptor: | (3R)-3-(5-fluoro-1H-indol-3-yl)pyrrolidine-2,5-dione, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Greasley, S.E, Kaiser, S.E, Feng, J.L, Stewart, A. | | Deposit date: | 2017-07-18 | | Release date: | 2017-12-27 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Discovery of a Novel and Selective Indoleamine 2,3-Dioxygenase (IDO-1) Inhibitor 3-(5-Fluoro-1H-indol-3-yl)pyrrolidine-2,5-dione (EOS200271/PF-06840003) and Its Characterization as a Potential Clinical Candidate.
J. Med. Chem., 60, 2017
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1DVT
 | | CRYSTAL STRUCTURE OF HUMAN TRANSTHYRETIN IN COMPLEX WITH FLURBIPROFEN | | Descriptor: | FLURBIPROFEN, TRANSTHYRETIN | | Authors: | Klabunde, T, Petrassi, H.M, Oza, V.B, Kelly, J.W, Sacchettini, J.C. | | Deposit date: | 2000-01-22 | | Release date: | 2001-01-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Rational design of potent human transthyretin amyloid disease inhibitors.
Nat.Struct.Biol., 7, 2000
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1DVY
 | | CRYSTAL STRUCTURE OF TRANSTHYRETIN IN COMPLEX WITH N-(M-TRIFLUOROMETHYLPHENYL) PHENOXAZINE-4,6-DICARBOXYLIC ACID | | Descriptor: | N-(M-TRIFLUOROMETHYLPHENYL) PHENOXAZINE-4,6-DICARBOXYLIC ACID, TRANSTHYRETIN | | Authors: | Klabunde, T, Petrassi, H.M, Oza, V.B, Kelly, J.W, Sacchettini, J.C. | | Deposit date: | 2000-01-23 | | Release date: | 2001-01-23 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Rational design of potent human transthyretin amyloid disease inhibitors.
Nat.Struct.Biol., 7, 2000
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5OQ4
 | | PQR309 - a Potent, Brain-Penetrant, Orally Bioavailable, pan-Class I PI3K/mTOR Inhibitor as Clinical Candidate in Oncology | | Descriptor: | 5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyridin-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | | Authors: | Williams, R.L, Zhang, X. | | Deposit date: | 2017-08-10 | | Release date: | 2017-09-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | 5-(4,6-Dimorpholino-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyridin-2-amine (PQR309), a Potent, Brain-Penetrant, Orally Bioavailable, Pan-Class I PI3K/mTOR Inhibitor as Clinical Candidate in Oncology.
J. Med. Chem., 60, 2017
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5G1D
 | | The complex structure of syntenin-1 PDZ domain with c-terminal extension | | Descriptor: | SYNDECAN-4, SYNTENIN-1 | | Authors: | Lee, I, Kim, H, Yun, J.H, Lee, W. | | Deposit date: | 2016-03-25 | | Release date: | 2016-11-23 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | New Structural Insight of C-Terminal Region of Syntenin-1, Enhancing the Molecular Dimerization and Inhibitory Function Related on Syndecan-4 Signaling.
Sci.Rep., 6, 2016
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5J60
 | | Structure of a thioredoxin reductase from Gloeobacter violaceus | | Descriptor: | CALCIUM ION, FLAVIN-ADENINE DINUCLEOTIDE, TETRAETHYLENE GLYCOL, ... | | Authors: | Buey, R.M, de Pereda, J.M, Balsera, M. | | Deposit date: | 2016-04-04 | | Release date: | 2016-07-27 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A New Member of the Thioredoxin Reductase Family from Early Oxygenic Photosynthetic Organisms.
Mol Plant, 10, 2017
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6B4W
 | | TTK in Complex with Inhibitor | | Descriptor: | 4-{[4-(cyclopentyloxy)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino}-3-methoxy-N-methylbenzamide, CACODYLATE ION, Dual specificity protein kinase TTK | | Authors: | Delker, S, Chamberlain, P.P. | | Deposit date: | 2017-09-27 | | Release date: | 2017-10-25 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | The Discovery of a Dual TTK Protein Kinase/CDC2-Like Kinase (CLK2) Inhibitor for the Treatment of Triple Negative Breast Cancer Initiated from a Phenotypic Screen.
J. Med. Chem., 60, 2017
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8SZ3
 | | Structure of human beta 1,3-N-acetylglucosaminyltransferase 2 with compound 7j | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, N-[(1S)-1-(5-bromopyridin-2-yl)ethyl]-3-[(2R)-3,3-dimethylbutan-2-yl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide, ... | | Authors: | Sudom, A, Min, X. | | Deposit date: | 2023-05-26 | | Release date: | 2023-12-06 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Imidazolone as an Amide Bioisostere in the Development of beta-1,3- N -Acetylglucosaminyltransferase 2 (B3GNT2) Inhibitors.
J.Med.Chem., 66, 2023
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6TAM
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6TAN
 | | X-RAY STRUCTURE OF HUMAN K-RAS G12C IN COMPLEX WITH COVALENT ISOQUINOLINONE INHIBITOR (COMPOUND 17) | | Descriptor: | 7-(2-fluoranyl-6-oxidanyl-phenyl)-3-[(3~{R})-1-propanoylpyrrolidin-3-yl]-4~{H}-2,6-naphthyridin-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Hillig, R.C, Eis, K, Badock, V. | | Deposit date: | 2019-10-30 | | Release date: | 2020-04-08 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Computationally Empowered Workflow Identifies Novel Covalent Allosteric Binders for KRASG12C.
Chemmedchem, 15, 2020
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8TBP
 | | HLA-DRB1*15:01 in complex with smith antigen | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, HLA class II histocompatibility antigen, DR alpha chain, ... | | Authors: | Ting, Y.T, Broury, A, Ooi, J. | | Deposit date: | 2023-06-29 | | Release date: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (3.12621117 Å) | | Cite: | Smith-specific regulatory T cells halt the progression of lupus nephritis.
Nat Commun, 15, 2024
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6GQ3
 | | Human asparagine synthetase (ASNS) in complex with 6-diazo-5-oxo-L-norleucine (DON) at 1.85 A resolution | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5-OXO-L-NORLEUCINE, ... | | Authors: | Zhu, W, Radadiya, A, Bisson, C, Jin, Y, Nordin, B.E, Imasaki, T, Wenzel, S, Sedelnikova, S.E, Berry, A.H, Nomanbhoy, T.K, Kozarich, J.W, Takagi, Y, Rice, D.W, Richards, N.G.J. | | Deposit date: | 2018-06-07 | | Release date: | 2019-09-18 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | High-resolution crystal structure of human asparagine synthetase enables analysis of inhibitor binding and selectivity.
Commun Biol, 2, 2019
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8Q1K
 | | Structural analysis of PLD3 reveals insights into the mechanism of lysosomal 5' exonuclease-mediated nucleic acid degradation | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 5'-3' exonuclease PLD3, ... | | Authors: | Roske, Y, Daumke, O, Damme, M. | | Deposit date: | 2023-07-31 | | Release date: | 2023-12-06 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Structural analysis of PLD3 reveals insights into the mechanism of lysosomal 5' exonuclease-mediated nucleic acid degradation.
Nucleic Acids Res., 52, 2024
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8Q1X
 | | Structural analysis of PLD3 reveals insights into the mechanism of lysosomal 5' exonuclease-mediated nucleic acid degradation | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 5'-3' exonuclease PLD3, ... | | Authors: | Roske, Y, Daumke, O, Damme, M. | | Deposit date: | 2023-08-01 | | Release date: | 2023-12-06 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structural analysis of PLD3 reveals insights into the mechanism of lysosomal 5' exonuclease-mediated nucleic acid degradation.
Nucleic Acids Res., 52, 2024
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5JTA
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5K0A
 | | Structure of an oxidoreductase from Synechocystis sp. PCC6803 | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, NITRATE ION, PENTAETHYLENE GLYCOL, ... | | Authors: | Buey, R.M, de Pereda, J.M, Balsera, M. | | Deposit date: | 2016-05-17 | | Release date: | 2017-11-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.706 Å) | | Cite: | Unprecedented pathway of reducing equivalents in a diflavin-linked disulfide oxidoreductase.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5K4P
 | | Catalytic Domain of MCR-1 phosphoethanolamine transferase | | Descriptor: | Probable phosphatidylethanolamine transferase Mcr-1, ZINC ION, sorbitol | | Authors: | Stojanoski, V, Palzkill, T, Prasad, B.V.V, Sankaran, B. | | Deposit date: | 2016-05-21 | | Release date: | 2016-08-31 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.318 Å) | | Cite: | Structure of the catalytic domain of the colistin resistance enzyme MCR-1.
Bmc Biol., 14, 2016
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8TU2
 | | The Capsid of Rat Bocavirus | | Descriptor: | VP2 | | Authors: | Velez, M, Mietzsch, M, McKenna, R. | | Deposit date: | 2023-08-15 | | Release date: | 2023-08-30 | | Last modified: | 2023-10-11 | | Method: | ELECTRON MICROSCOPY (2.52 Å) | | Cite: | Structural Characterization of Canine Minute Virus, Rat and Porcine Bocavirus.
Viruses, 15, 2023
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8TU1
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8TU0
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5JRI
 | | Structure of an oxidoreductase SeMet-labelled from Synechocystis sp. PCC6803 | | Descriptor: | 1,2-ETHANEDIOL, FLAVIN-ADENINE DINUCLEOTIDE, Pyridine nucleotide-disulfide oxidoreductase, ... | | Authors: | Buey, R.M, de Pereda, J.M, Balsera, M. | | Deposit date: | 2016-05-06 | | Release date: | 2017-11-15 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.952 Å) | | Cite: | Unprecedented pathway of reducing equivalents in a diflavin-linked disulfide oxidoreductase.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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