6W58
 
 | | hPGDS complexed with an aza-quinoline | | Descriptor: | 7-(azetidin-1-yl)-~{N}-[4-(2-oxidanylpropan-2-yl)cyclohexyl]-1,6-naphthyridine-3-carboxamide, GLUTATHIONE, Hematopoietic prostaglandin D synthase | | Authors: | Elkins, P.A, Ward, P. | | Deposit date: | 2020-03-12 | | Release date: | 2020-11-04 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.395 Å) | | Cite: | The exploration of aza-quinolines as hematopoietic prostaglandin D synthase (H-PGDS) inhibitors with low brain exposure.
Bioorg.Med.Chem., 28, 2020
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6W8H
 | | H-PGDS complexed with inhibitor 1Y | | Descriptor: | 1,2-ETHANEDIOL, 7-cyclopropyl-N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]-1,8-naphthyridine-3-carboxamide, GLUTATHIONE, ... | | Authors: | Shewchuk, L.M, Ward, P. | | Deposit date: | 2020-03-20 | | Release date: | 2020-11-04 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | The exploration of aza-quinolines as hematopoietic prostaglandin D synthase (H-PGDS) inhibitors with low brain exposure.
Bioorg.Med.Chem., 28, 2020
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6XY2
 | | Crystal structure of CTLA-4 complexed with the Fab of HL32 antibody | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Cytotoxic T-lymphocyte protein 4, Heavy chain, ... | | Authors: | Gao, H, Zhou, A. | | Deposit date: | 2020-01-29 | | Release date: | 2020-12-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | Structure of CTLA-4 complexed with a pH-sensitive cancer immunotherapeutic antibody.
Cell Discov, 6, 2020
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5XE1
 | | Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with INCB14943 | | Descriptor: | 4-Amino-N-(3-chloro-4-fluorophenyl)-N'-hydroxy-1,2,5-oxadiazole-3-carboxamidine, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Xu, J, Wu, U, Liu, J. | | Deposit date: | 2017-03-31 | | Release date: | 2017-05-03 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structural insights into the binding mechanism of IDO1 with hydroxylamidine based inhibitor INCB14943
Biochem. Biophys. Res. Commun., 487, 2017
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5D4T
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5D4V
 | | HcgC with SAH and a guanylylpyridinol (GP) derivative | | Descriptor: | 5'-O-[(R)-[(3,6-dimethyl-2-oxo-1,2-dihydropyridin-4-yl)oxy](hydroxy)phosphoryl]guanosine, S-ADENOSYL-L-HOMOCYSTEINE, SULFATE ION, ... | | Authors: | Fujishiro, T, Ermler, U, Shima, S. | | Deposit date: | 2015-08-09 | | Release date: | 2016-07-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Identification of HcgC as a SAM-Dependent Pyridinol Methyltransferase in [Fe]-Hydrogenase Cofactor Biosynthesis.
Angew.Chem.Int.Ed.Engl., 55, 2016
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5D5T
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5D5P
 | | HcgB from Methanococcus maripaludis | | Descriptor: | HcgB | | Authors: | Fujishiro, T, Ermler, U, Shima, S. | | Deposit date: | 2015-08-11 | | Release date: | 2016-10-26 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Towards artificial methanogenesis: biosynthesis of the [Fe]-hydrogenase cofactor and characterization of the semi-synthetic hydrogenase.
Faraday Discuss., 198, 2017
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5D4U
 | | SAM-bound HcgC from Methanocaldococcus jannaschii | | Descriptor: | S-ADENOSYLMETHIONINE, SULFATE ION, Uncharacterized protein MJ0489 | | Authors: | Fujishiro, T, Ermler, U, Shima, S. | | Deposit date: | 2015-08-09 | | Release date: | 2016-07-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Identification of HcgC as a SAM-Dependent Pyridinol Methyltransferase in [Fe]-Hydrogenase Cofactor Biosynthesis.
Angew.Chem.Int.Ed.Engl., 55, 2016
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5D5Q
 | | HcgB from Methanocaldococcus jannaschii with the pyridinol derived from FeGP cofactor of [Fe]-hydrogenase | | Descriptor: | (4,6-dihydroxy-3,5-dimethylpyridin-2-yl)acetic acid, Uncharacterized protein MJ0488, Guanylyltransferase | | Authors: | Fujishiro, T, Ermler, U, Shima, S. | | Deposit date: | 2015-08-11 | | Release date: | 2016-10-26 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Towards artificial methanogenesis: biosynthesis of the [Fe]-hydrogenase cofactor and characterization of the semi-synthetic hydrogenase.
Faraday Discuss., 198, 2017
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5D5O
 | | HcgC from Methanocaldococcus jannaschii | | Descriptor: | SULFATE ION, Uncharacterized protein MJ0489 | | Authors: | Fujishiro, T, Ermler, U, Shima, S. | | Deposit date: | 2015-08-11 | | Release date: | 2016-07-20 | | Last modified: | 2016-08-10 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Identification of HcgC as a SAM-Dependent Pyridinol Methyltransferase in [Fe]-Hydrogenase Cofactor Biosynthesis.
Angew.Chem.Int.Ed.Engl., 55, 2016
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7V3Z
 | | Structure of cannabinoid receptor type 1(CB1) | | Descriptor: | 2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)phenol, CHOLESTEROL, FLAVIN MONONUCLEOTIDE, ... | | Authors: | Liu, Z.J, Shen, L, Hua, T, Yao, D.Q, Wu, L.J. | | Deposit date: | 2021-08-12 | | Release date: | 2021-11-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.29 Å) | | Cite: | A Genetically Encoded F-19 NMR Probe Reveals the Allosteric Modulation Mechanism of Cannabinoid Receptor 1.
J.Am.Chem.Soc., 143, 2021
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5W2C
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5W2A
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6GWR
 | | Structure of the kinase domain of human DDR1 in complex with a potent and selective inhibitor of DDR1 and DDR2 | | Descriptor: | 1,2-ETHANEDIOL, 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-~{N}-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-propan-2-yl-benzamide, Epithelial discoidin domain-containing receptor 1, ... | | Authors: | Pinkas, D.M, Fox, A.E, Kupinska, K, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | | Deposit date: | 2018-06-25 | | Release date: | 2018-08-08 | | Last modified: | 2018-09-26 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Design, Synthesis, and Biological Evaluation of 3-(Imidazo[1,2- a]pyrazin-3-ylethynyl)-4-isopropyl- N-(3-((4-methylpiperazin-1-yl)methyl)-5-(trifluoromethyl)phenyl)benzamide as a Dual Inhibitor of Discoidin Domain Receptors 1 and 2.
J. Med. Chem., 61, 2018
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7EPC
 | | Cryo-EM structure of inactive mGlu7 homodimer | | Descriptor: | Isoform 3 of Metabotropic glutamate receptor 7 | | Authors: | Du, J, Wang, D, Fan, H, Tai, L, Lin, S, Han, S, Sun, F, Wu, B, Zhao, Q. | | Deposit date: | 2021-04-26 | | Release date: | 2021-06-23 | | Last modified: | 2021-07-07 | | Method: | ELECTRON MICROSCOPY (4 Å) | | Cite: | Structures of human mGlu2 and mGlu7 homo- and heterodimers.
Nature, 594, 2021
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7EPA
 | | Cryo-EM structure of inactive mGlu2 homodimer | | Descriptor: | Metabotropic glutamate receptor 2 | | Authors: | Du, J, Wang, D, Fan, H, Tai, L, Lin, S, Han, S, Sun, F, Wu, B, Zhao, Q. | | Deposit date: | 2021-04-26 | | Release date: | 2021-06-23 | | Last modified: | 2021-07-07 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Structures of human mGlu2 and mGlu7 homo- and heterodimers.
Nature, 594, 2021
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7EPB
 | | Cryo-EM structure of LY354740-bound mGlu2 homodimer | | Descriptor: | (1S,2S,5R,6S)-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid, Anti-RON nanobody, Metabotropic glutamate receptor 2 | | Authors: | Du, J, Wang, D, Fan, H, Tai, L, Lin, S, Han, S, Sun, F, Wu, B, Zhao, Q. | | Deposit date: | 2021-04-26 | | Release date: | 2021-06-23 | | Last modified: | 2021-07-07 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Structures of human mGlu2 and mGlu7 homo- and heterodimers.
Nature, 594, 2021
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7EPD
 | | Cryo-EM structure of inactive mGlu2-7 heterodimer | | Descriptor: | Isoform 3 of Metabotropic glutamate receptor 7, Metabotropic glutamate receptor 2,Peptidylprolyl isomerase | | Authors: | Du, J, Wang, D, Fan, H, Tai, L, Lin, S, Han, S, Sun, F, Wu, B, Zhao, Q. | | Deposit date: | 2021-04-26 | | Release date: | 2021-06-23 | | Last modified: | 2021-07-07 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Structures of human mGlu2 and mGlu7 homo- and heterodimers.
Nature, 594, 2021
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7EPE
 | | Crystal structure of mGlu2 bound to NAM563 | | Descriptor: | 4-(1-methylpyrazol-4-yl)-7-[[(2~{S})-2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide, FLAVIN MONONUCLEOTIDE, Metabotropic glutamate receptor 2 | | Authors: | Du, J, Wang, D, Lin, S, Han, S, Wu, B, Zhao, Q. | | Deposit date: | 2021-04-26 | | Release date: | 2021-06-23 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structures of human mGlu2 and mGlu7 homo- and heterodimers.
Nature, 594, 2021
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7EPF
 | | Crystal structure of mGlu2 bound to NAM597 | | Descriptor: | (8~{R})-4-[2,4-bis(fluoranyl)phenyl]-8-methyl-7-[(2-methylpyrazol-3-yl)methyl]-6,8-dihydro-5~{H}-1,7-naphthyridine-2-carboxamide, FLAVIN MONONUCLEOTIDE, Metabotropic glutamate receptor 2 | | Authors: | Du, J, Wang, D, Lin, S, Han, S, Wu, B, Zhao, Q. | | Deposit date: | 2021-04-26 | | Release date: | 2021-06-23 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structures of human mGlu2 and mGlu7 homo- and heterodimers.
Nature, 594, 2021
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7KW1
 | | Structure of hSTING in complex with novel carbocyclic pyrimidine CDN-3 | | Descriptor: | (2R,5R,7R,8R,10R,12aR,14R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-16-hydroxy-14-[(pyrimidin-4-yl)oxy]-2,10-disulfanyldecahydro-2H,10H-5,8-methano-2lambda~5~,10lambda~5~-cyclopenta[l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione, Stimulator of interferon genes protein | | Authors: | Skene, R. | | Deposit date: | 2020-11-29 | | Release date: | 2021-06-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Identification of Novel Carbocyclic Pyrimidine Cyclic Dinucleotide STING Agonists for Antitumor Immunotherapy Using Systemic Intravenous Route.
J.Med.Chem., 64, 2021
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7KVX
 | | Structure of hSTING in complex with novel carbocyclic pyrimidine CDN 1 | | Descriptor: | (2R,5R,7R,8R,10R,12aR,14R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-16-hydroxy-14-[(pyrimidin-4-yl)amino]-2,10-disulfanyldecahydro-2H,10H-5,8-methano-2lambda~5~,10lambda~5~-cyclopenta[l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione, Stimulator of interferon genes protein | | Authors: | Skene, R. | | Deposit date: | 2020-11-29 | | Release date: | 2021-06-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Identification of Novel Carbocyclic Pyrimidine Cyclic Dinucleotide STING Agonists for Antitumor Immunotherapy Using Systemic Intravenous Route.
J.Med.Chem., 64, 2021
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7KVZ
 | | Structure of hSTING in complex with novel carbocyclic pyrimidine CDN-2 | | Descriptor: | (2R,5R,7R,8R,10S,12aR,14R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2,10,16-trihydroxy-14-[(pyrimidin-4-yl)oxy]decahydro-2H,10H-5,8-methano-2lambda~5~,10lambda~5~-cyclopenta[l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione, Stimulator of interferon genes protein | | Authors: | Skene, R.J. | | Deposit date: | 2020-11-29 | | Release date: | 2022-02-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Identification of Novel Carbocyclic Pyrimidine Cyclic Dinucleotide STING Agonists for Antitumor Immunotherapy Using Systemic Intravenous Route.
J.Med.Chem., 64, 2021
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7JIJ
 | | ATP-bound AMP-activated protein kinase | | Descriptor: | 5'-AMP-activated protein kinase catalytic subunit alpha-1, 5'-AMP-activated protein kinase subunit beta-2, 5'-AMP-activated protein kinase subunit gamma-1, ... | | Authors: | Yan, Y, Zhou, X.E, Powell, K, Xu, T, Brunzelle, J.S, Xu, H.X, Melcher, K. | | Deposit date: | 2020-07-23 | | Release date: | 2021-07-28 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (5.5 Å) | | Cite: | Structure of an AMPK complex in an inactive, ATP-bound state.
Science, 373, 2021
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