6MJW
 
 | | human cGAS catalytic domain bound with the inhibitor G150 | | Descriptor: | 1-[9-(6-aminopyridin-3-yl)-6,7-dichloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one, Cyclic GMP-AMP synthase, ZINC ION | | Authors: | Lama, L, Adura, C, Xie, W, Tomita, D, Kamei, T, Kuryavyi, V, Gogakos, T, Steinberg, J.I, Miller, M, Ramos-Espiritu, L, Asano, Y, Hashizume, S, Aida, J, Imaeda, T, Okamoto, R, Jennings, A.J, Michinom, M, Kuroita, T, Stamford, A, Gao, P, Meinke, P, Glickman, J.F, Patel, D.J, Tuschl, T. | | Deposit date: | 2018-09-23 | | Release date: | 2019-05-29 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.405 Å) | | Cite: | Development of human cGAS-specific small-molecule inhibitors for repression of dsDNA-triggered interferon expression.
Nat Commun, 10, 2019
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8K4N
 | | Structure of GPR34-Gi complex | | Descriptor: | (2R)-2-azanyl-3-[oxidanyl-[(2R)-2-oxidanyl-3-tetradec-9-enoyloxy-propoxy]phosphoryl]oxy-propanoic acid, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | | Authors: | Wong, T.S, Zeng, Z.C, Xiong, T.T, Gan, S.Y, He, G.D, Du, Y. | | Deposit date: | 2023-07-20 | | Release date: | 2023-10-25 | | Last modified: | 2025-07-02 | | Method: | ELECTRON MICROSCOPY (2.83 Å) | | Cite: | Cryo-EM structure of GPR34-Gi complex
To Be Published
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6RRI
 | | Human Carbonic Anhydrase II in complex with fluorinated benzenesulfonamide | | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide, Carbonic anhydrase 2, ... | | Authors: | Gloeckner, S, Heine, A, Klebe, G. | | Deposit date: | 2019-05-18 | | Release date: | 2020-04-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.097 Å) | | Cite: | The Influence of Varying Fluorination Patterns on the Thermodynamics and Kinetics of Benzenesulfonamide Binding to Human Carbonic Anhydrase II.
Biomolecules, 10, 2020
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8GCM
 | | Cryo-EM Structure of the Prostaglandin E Receptor EP4 Coupled to G Protein | | Descriptor: | (5S)-5-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-1-[6-(1H-tetrazol-5-yl)hexyl]pyrrolidin-2-one, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | | Authors: | Huang, S.M, Xiong, M.Y, Liu, L, Mu, J, Sheng, C, Sun, J. | | Deposit date: | 2023-03-02 | | Release date: | 2024-01-03 | | Last modified: | 2024-10-30 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Single hormone or synthetic agonist induces G s /G i coupling selectivity of EP receptors via distinct binding modes and propagating paths.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8Y41
 | | VcFadRqm, mutant protein of Fatty Acid Responsive Transcription Factor from Vibrio cholerae, in Complex with oleoyl-CoA | | Descriptor: | CADMIUM ION, Fatty acid metabolism regulator protein, S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (9Z)-octadec-9-enethioate (non-preferred name) | | Authors: | Tsui, W, Shi, W. | | Deposit date: | 2024-01-30 | | Release date: | 2025-02-05 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | VcFadRqm, mutant protein of Fatty Acid Responsive Transcription Factor from Vibrio cholerae, in Complex with oleoyl-CoA
To Be Published
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6PMZ
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-(5-(Aminomethyl)pyridin-3-yl)-4-methylquinolin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[5-(aminomethyl)pyridin-3-yl]-4-methylquinolin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2019-07-02 | | Release date: | 2020-04-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
J.Med.Chem., 63, 2020
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5L0N
 | | PKG I's Carboxyl Terminal Cyclic Nucleotide Binding Domain (CNB-B) in a complex with RP-cGMP | | Descriptor: | 1,2-ETHANEDIOL, 2-amino-9-[(2R,4aR,6R,7R,7aS)-2,7-dihydroxy-2-sulfanylidenetetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3,9-dihydro-6H-purin-6-one, CALCIUM ION, ... | | Authors: | Campbell, J.C, Sankaran, B, Kim, C.W. | | Deposit date: | 2016-07-27 | | Release date: | 2017-08-02 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.285 Å) | | Cite: | Structure of PKG I CNB-B bound to RP-cGMP
To Be Published
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6PNB
 | | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 7-(4-(Aminomethyl)phenyl)-4-methylquinolin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[4-(aminomethyl)phenyl]-4-methylquinolin-2-amine, GLYCEROL, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2019-07-02 | | Release date: | 2020-04-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
J.Med.Chem., 63, 2020
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6POX
 | | Structure of human endothelialnitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-ethoxyphenyl)-4-methylquinolin-2-amine | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[3-(aminomethyl)-4-ethoxyphenyl]-4-methylquinolin-2-amine, ... | | Authors: | Chreifi, G, Li, H, Poulos, T.L. | | Deposit date: | 2019-07-05 | | Release date: | 2020-04-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.197 Å) | | Cite: | First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
J.Med.Chem., 63, 2020
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8K2H
 | | Crystal structure of Group 2Oligosaccharide/Monosaccharide-releasing beta-N-acetylhexosaminidase NgaAt from Arabidopsis thaliana in complex with GalNAc-thiazoline | | Descriptor: | (3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Sumida, T, Fushinobu, S. | | Deposit date: | 2023-07-12 | | Release date: | 2024-04-24 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Genetic and functional diversity of beta-N-acetylgalactosamine-targeting glycosidases expanded by deep-sea metagenome analysis.
Nat Commun, 15, 2024
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8K2K
 | | Crystal structure of Group 3 Oligosaccharide/Monosaccharide-releasing beta-N-acetylgalactosaminidase NgaDssm in complex with GalNAc-thiazoline | | Descriptor: | (3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol, CHLORIDE ION, GLYCEROL, ... | | Authors: | Sumida, T, Fushinobu, S. | | Deposit date: | 2023-07-12 | | Release date: | 2024-04-24 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Genetic and functional diversity of beta-N-acetylgalactosamine-targeting glycosidases expanded by deep-sea metagenome analysis.
Nat Commun, 15, 2024
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8K2I
 | | Crystal structure of Group 2 Oligosaccharide/Monosaccharide-releasing beta-N-acetylhexosaminidase NgaAt from Arabidopsis thaliana in complex with GlcNAc-thiazoline | | Descriptor: | 3AR,5R,6S,7R,7AR-5-HYDROXYMETHYL-2-METHYL-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D]THIAZOLE-6,7-DIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Sumida, T, Fushinobu, S. | | Deposit date: | 2023-07-12 | | Release date: | 2024-04-24 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Genetic and functional diversity of beta-N-acetylgalactosamine-targeting glycosidases expanded by deep-sea metagenome analysis.
Nat Commun, 15, 2024
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6PMV
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-(4-(2-Aminoethyl)phenyl)-4-methylquinolin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[4-(2-aminoethyl)phenyl]-4-methylquinolin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2019-07-02 | | Release date: | 2020-04-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
J.Med.Chem., 63, 2020
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6PN6
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-(pyridin-3-ylmethoxy)phenyl)-4-methylquinolin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-{3-(aminomethyl)-4-[(pyridin-3-yl)methoxy]phenyl}-4-methylquinolin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2019-07-02 | | Release date: | 2020-04-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.843 Å) | | Cite: | First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
J.Med.Chem., 63, 2020
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8JIH
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5YQ2
 | | Crystal structure of E.coli aminopeptidase N in complex with Puromycin aminonucleoside | | Descriptor: | (2R,3R,4S,5S)-4-AMINO-2-[6-(DIMETHYLAMINO)-9H-PURIN-9-YL]-5-(HYDROXYMETHYL)TETRAHYDRO-3-FURANOL, Aminopeptidase N, GLYCEROL, ... | | Authors: | Marapaka, A.K, Ganji, R.J, Reddi, R, Addlagatta, A. | | Deposit date: | 2017-11-04 | | Release date: | 2018-11-07 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal structure of E.coli aminopeptidase N in complex with Puromycin aminonucleoside
To Be Published
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6MPT
 | | TagT bound to LI-WTA | | Descriptor: | 2-(acetylamino)-2-deoxy-1-O-[(S)-{[(R)-{[(2Z,6Z,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-D-glucopyranose, CHLORIDE ION, Polyisoprenyl-teichoic acid--peptidoglycan teichoic acid transferase TagT | | Authors: | Owens, T.W, Schaefer, K, Kahne, D, Walker, S. | | Deposit date: | 2018-10-08 | | Release date: | 2018-10-17 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.649 Å) | | Cite: | Substrate Preferences Establish the Order of Cell Wall Assembly in Staphylococcus aureus.
J. Am. Chem. Soc., 140, 2018
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6PL3
 | | TRK-A IN COMPLEX WITH LIGAND 2a | | Descriptor: | 2-[(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)amino]-2-oxoethyl 4-(1H-tetrazol-1-yl)benzoate, High affinity nerve growth factor receptor | | Authors: | Subramanian, G. | | Deposit date: | 2019-06-30 | | Release date: | 2019-09-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Type 2 inhibitor leads of human tropomyosin receptor kinase (hTrkA).
Bioorg.Med.Chem.Lett., 29, 2019
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8K2M
 | | Crystal structure of Group 4 Monosaccharide-releasing beta-N-acetylgalactosaminidase NgaP2 from Paenibacillus sp. TS12 in complex with GalNAc-thiazoline | | Descriptor: | (3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol, BROMIDE ION, Monosaccharide-releasing beta-N-acetylgalactosaminidase | | Authors: | Sumida, T, Fushinobu, S. | | Deposit date: | 2023-07-12 | | Release date: | 2024-04-24 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Genetic and functional diversity of beta-N-acetylgalactosamine-targeting glycosidases expanded by deep-sea metagenome analysis.
Nat Commun, 15, 2024
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8SMD
 | | Structure of Clostridium botulinum prophage Tad1 in complex with 1''-3' gcADPR | | Descriptor: | (2R,3R,3aS,5S,6R,7S,8R,11R,13S,15aR)-2-(6-amino-9H-purin-9-yl)-3,6,7,11,13-pentahydroxyoctahydro-2H,5H,11H,13H-5,8-epoxy-11lambda~5~,13lambda~5~-furo[2,3-g][1,3,5,9,2,4]tetraoxadiphosphacyclotetradecine-11,13-dione, ABC transporter ATPase | | Authors: | Lu, A, Yirmiya, E, Leavitt, A, Avraham, C, Osterman, I, Garb, J, Antine, S.P, Mooney, S.E, Hobbs, S.J, Amitai, G, Sorek, R, Kranzusch, P.J. | | Deposit date: | 2023-04-26 | | Release date: | 2023-11-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Phages overcome bacterial immunity via diverse anti-defence proteins.
Nature, 625, 2024
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8T1K
 | | DSBU crosslinked nNOS-CaM oxygenase homodimer | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ARGININE, Nitric oxide synthase 1, ... | | Authors: | Lee, K, Pospiech, T.H, Southworth, D. | | Deposit date: | 2023-06-02 | | Release date: | 2023-11-29 | | Last modified: | 2023-12-27 | | Method: | ELECTRON MICROSCOPY (3.14 Å) | | Cite: | Mapping interactions of calmodulin and neuronal NO synthase by crosslinking and mass spectrometry.
J.Biol.Chem., 300, 2023
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8JIC
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5L9Y
 | | Crystal structure of human heparanase, in complex with glucuronic acid configured aziridine probe JJB355 | | Descriptor: | (1~{S},2~{R},3~{S},4~{S},5~{S},6~{R})-2-(8-azidooctylamino)-3,4,5,6-tetrakis(oxidanyl)cyclohexane-1-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Wu, L, Jin, Y, Davies, G.J. | | Deposit date: | 2016-06-13 | | Release date: | 2017-05-31 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Activity-based probes for functional interrogation of retaining beta-glucuronidases.
Nat. Chem. Biol., 13, 2017
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6RQ7
 | | Gadolinium MRI contrast compound binding in human plasma glycoprotein afamin - resurrection of highly anisotropic data | | Descriptor: | 10-((2R)-2-HYDROXYPROPYL)-1,4,7,10-TETRAAZACYCLODODECANE 1,4,7-TRIACETIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Rupp, B, Bowler, M.W, Naschberger, A, Juyoux, P, vonVelsen, J. | | Deposit date: | 2019-05-15 | | Release date: | 2019-07-10 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | Controlled dehydration, structural flexibility and gadolinium MRI contrast compound binding in the human plasma glycoprotein afamin.
Acta Crystallogr D Struct Biol, 75, 2019
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5ER4
 | | Crystal Structure of Calcium-loaded S100B bound to SC0025 | | Descriptor: | 6-methyl-5,6,6~{a},7-tetrahydro-4~{H}-dibenzo[de,g]quinoline-10,11-diol, CALCIUM ION, Protein S100-B | | Authors: | Cavalier, M.C, Melville, Z.E, Aligholizadeh, E, Fang, L, Alasady, M.J, Pierce, A.D, Wilder, P.T, MacKerell Jr, A.D, Weber, D.J. | | Deposit date: | 2015-11-13 | | Release date: | 2016-06-08 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.813 Å) | | Cite: | Novel protein-inhibitor interactions in site 3 of Ca(2+)-bound S100B as discovered by X-ray crystallography.
Acta Crystallogr D Struct Biol, 72, 2016
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