6NGQ
 
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(3-fluoro-5-(2-((2R,4S)-4-fluoropyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[2-(3-fluoro-5-{2-[(2R,4S)-4-fluoropyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2018-12-21 | | Release date: | 2019-03-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 62, 2019
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5FLO
 | | Native state mass spectrometry, surface plasmon resonance and X-ray crystallography correlate strongly as a fragment screening combination | | Descriptor: | 5-[(4-chloranylphenoxy)methyl]-1H-1,2,3,4-tetrazole, CARBONIC ANHYDRASE 2, ZINC ION | | Authors: | Woods, L.A, Dolezal, O, Ren, B, Ryan, J.H, Peat, T.S, Poulsen, S.A. | | Deposit date: | 2015-10-28 | | Release date: | 2016-03-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Native State Mass Spectrometry, Surface Plasmon Resonance and X-Ray Crystallography Correlate Strongly as a Fragment Screening Combination.
J.Med.Chem., 59, 2016
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5M0S
 | | Structure-based evolution of a hybrid steroid series of Autotaxin inhibitors | | Descriptor: | CALCIUM ION, Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, GLYCEROL, ... | | Authors: | Keune, W.-J, Heidebrecht, T, Perrakis, A. | | Deposit date: | 2016-10-05 | | Release date: | 2017-08-16 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Rational Design of Autotaxin Inhibitors by Structural Evolution of Endogenous Modulators.
J. Med. Chem., 60, 2017
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6NH0
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with (S)-6-(2,3-difluoro-5-(2-(4-methylmorpholin-3-yl)ethyl)phenethyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[2-(2,3-difluoro-5-{2-[(3S)-4-methylmorpholin-3-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2018-12-21 | | Release date: | 2019-03-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.898 Å) | | Cite: | Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 62, 2019
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6NHD
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with (S)-6-(2,3-difluoro-5-(2-(1-methylazetidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[2-(2,3-difluoro-5-{2-[(2S)-1-methylazetidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2018-12-21 | | Release date: | 2019-03-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 62, 2019
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6QAS
 | | Crystal structure of ULK1 in complexed with PF-03814735 | | Descriptor: | 1,2-ETHANEDIOL, CITRIC ACID, GLYCEROL, ... | | Authors: | Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-12-19 | | Release date: | 2019-02-27 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Conservation of structure, function and inhibitor binding in UNC-51-like kinase 1 and 2 (ULK1/2).
Biochem.J., 476, 2019
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8TI2
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8TI1
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5IE5
 | | Crystal structure of a lactonase double mutant in complex with substrate a | | Descriptor: | (3S,7R,11E)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one, Zearalenone hydrolase | | Authors: | Zheng, Y.Y, Xu, Z.X, Liu, W.D, Chen, C.C, Guo, R.T. | | Deposit date: | 2016-02-25 | | Release date: | 2017-01-04 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Enhanced alph-Zearalenol Hydrolyzing Activity of a Mycoestrogen-Detoxifying Lactonase by Structure-Based Engineering
Acs Catalysis, 6, 2016
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5FKY
 | | Structure of a hydrolase bound with an inhibitor | | Descriptor: | (3aR,5R,6S,7R,7aR)-2-amino-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol, GLYCEROL, O-GLCNACASE BT_4395 | | Authors: | Cekic, N, Heinonen, J.E, Stubbs, K.A, Roth, C, McEachern, E.J, Davies, G.J, Vocadlo, D.J. | | Deposit date: | 2015-10-20 | | Release date: | 2016-01-27 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Analysis of transition state mimicry by tight binding aminothiazoline inhibitors provides insight into catalysis by humanO-GlcNAcase.
Chem Sci, 7, 2016
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8TV6
 | | SARS-CoV-2 Mac1 in complex with MDOLL-0169 | | Descriptor: | (1R,6R)-6-{[3-(methoxycarbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]carbamoyl}cyclohex-3-ene-1-carboxylic acid, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Wazir, S, Maksimainen, M, Lehtio, L. | | Deposit date: | 2023-08-17 | | Release date: | 2024-04-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Discovery of 2-Amide-3-methylester Thiophenes that Target SARS-CoV-2 Mac1 and Repress Coronavirus Replication, Validating Mac1 as an Antiviral Target.
J.Med.Chem., 67, 2024
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8XOK
 | | Cryo-EM structure of human ABCC4 | | Descriptor: | 2-[2-[(1~{S},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{R},16~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-oxane]-16-yl]oxyethyl]propane-1,3-diol, ATP-binding cassette sub-family C member 4, PALMITIC ACID | | Authors: | Zhang, P.F, Liu, Z. | | Deposit date: | 2024-01-01 | | Release date: | 2024-07-24 | | Last modified: | 2024-09-04 | | Method: | ELECTRON MICROSCOPY (2.84 Å) | | Cite: | The ATP-bound inward-open conformation of ABCC4 reveals asymmetric ATP binding for substrate transport.
Febs Lett., 598, 2024
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8FRV
 | | LSD1-CoREST in complex with T17, short soaking | | Descriptor: | Lysine-specific histone demethylase 1A, REST corepressor 1, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-[(1R,3S,3aS,13R)-3-[3-(dimethylcarbamoyl)phenyl]-1-hydroxy-10,11-dimethyl-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name) | | Authors: | Caroli, J, Mattevi, A. | | Deposit date: | 2023-01-09 | | Release date: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (2.72 Å) | | Cite: | Distal drug resistance mutations promote covalent inhibitor-adduct Grob fragmentation in LSD1
To be published
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6R2T
 | | Aspergillus niger ferulic acid decarboxylase (Fdc) in complex with prFMN (purified in the radical form) and phenylpropiolic acid | | Descriptor: | 1-deoxy-5-O-phosphono-1-(3,3,4,5-tetramethyl-9,11-dioxo-2,3,8,9,10,11-hexahydro-7H-quinolino[1,8-fg]pteridin-12-ium-7-y l)-D-ribitol, Ferulic acid decarboxylase 1, MANGANESE (II) ION, ... | | Authors: | Bailey, S.S, Leys, D. | | Deposit date: | 2019-03-18 | | Release date: | 2019-08-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Atomic description of an enzyme reaction dependent on reversible 1,3-dipolar cycloaddition
to be published
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5LUU
 | | Structure of the first bromodomain of BRD4 with a pyrazolo[4,3-c]pyridin fragment | | Descriptor: | 1,2-ETHANEDIOL, 1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one, Bromodomain-containing protein 4 | | Authors: | Filippakopoulos, P, Picaud, S, Knapp, S, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-09-11 | | Release date: | 2016-10-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Discovery of New Bromodomain Scaffolds by Biosensor Fragment Screening.
ACS Med Chem Lett, 7, 2016
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8FRQ
 | | LSD1-CoREST in complex with T14, long soaking | | Descriptor: | Lysine-specific histone demethylase 1A, REST corepressor 1, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-[(4aS)-7,8-dimethyl-5-(3-{4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl}propanoyl)-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name) | | Authors: | Caroli, J, Mattevi, A. | | Deposit date: | 2023-01-08 | | Release date: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (2.89 Å) | | Cite: | Distal drug resistance mutations promote covalent inhibitor-adduct Grob fragmentation in LSD1
to be published
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8FRI
 | | LSD1-CoREST in complex with AW4, short soaking | | Descriptor: | Lysine-specific histone demethylase 1A, REST corepressor 1, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(1R,3S,3aS,13R)-1-hydroxy-10,11-dimethyl-4,6-dioxo-3-([1~1~,2~1~:2~3~,3~1~-terphenyl]-1~4~-yl)-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]pentyl dihydrogen diphosphate (non-preferred name) | | Authors: | Caroli, J, Mattevi, A. | | Deposit date: | 2023-01-07 | | Release date: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Distal drug resistance mutations promote covalent inhibitor-adduct Grob fragmentation in LSD1
To Be Published
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8FSK
 | | LSD1-CoREST in complex with T18, short soaking | | Descriptor: | Lysine-specific histone demethylase 1A, REST corepressor 1, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-[(1R,3S,3aS,13R)-3-(3-benzamidophenyl)-1-hydroxy-10,11-dimethyl-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name) | | Authors: | Caroli, J, Mattevi, A. | | Deposit date: | 2023-01-10 | | Release date: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (3.13 Å) | | Cite: | Distal drug resistance mutations promote covalent inhibitor-adduct Grob fragmentation in LSD1
To Be Published
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6O0E
 | | Saxiphilin:STX complex, soaking | | Descriptor: | Saxiphilin, [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,9,10-tetrahydro-3H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate | | Authors: | Yen, T.J, Lolicato, M, Minor, D.L. | | Deposit date: | 2019-02-16 | | Release date: | 2019-07-10 | | Last modified: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure of the saxiphilin:saxitoxin (STX) complex reveals a convergent molecular recognition strategy for paralytic toxins.
Sci Adv, 5, 2019
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5ZKU
 | | Crystal structure of DFA-IIIase from Arthrobacter chlorophenolicus A6 in complex with DFA-III | | Descriptor: | (2R,3'S,4'S,4aR,5'R,6R,7R,7aS)-4a,5',6-tris(hydroxymethyl)spiro[3,6,7,7a-tetrahydrofuro[2,3-b][1,4]dioxine-2,2'-oxolane ]-3',4',7-triol, DFA-IIIase | | Authors: | Yu, S.H, Shen, H, Li, X, Mu, W.M. | | Deposit date: | 2018-03-26 | | Release date: | 2018-12-19 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Structural and functional basis of difructose anhydride III hydrolase, which sequentially converts inulin using the same catalytic residue
Acs Catalysis, 8, 2018
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8J20
 | | Cryo-EM structure of FFAR3 bound with valeric acid and AR420626 | | Descriptor: | (4R)-N-[2,5-bis(chloranyl)phenyl]-4-(furan-2-yl)-2-methyl-5-oxidanylidene-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide, Free fatty acid receptor 3, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Tai, L, Li, F, Sun, X, Tang, W, Wang, J. | | Deposit date: | 2023-04-14 | | Release date: | 2024-01-24 | | Last modified: | 2024-11-20 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Molecular recognition and activation mechanism of short-chain fatty acid receptors FFAR2/3.
Cell Res., 34, 2024
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8GJ6
 | | LSD1-CoREST in complex with T16 | | Descriptor: | Lysine-specific histone demethylase 1A, POTASSIUM ION, REST corepressor 1, ... | | Authors: | Caroli, J, Mattevi, A. | | Deposit date: | 2023-03-15 | | Release date: | 2025-02-05 | | Method: | X-RAY DIFFRACTION (2.77 Å) | | Cite: | Distal drug resistance mutations promote covalent inhibitor-adduct Grob fragmentation in LSD1
To Be Published
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5I9I
 | | Crystal structure of LP_PLA2 in complex with Darapladib | | Descriptor: | N-[2-(diethylamino)ethyl]-2-{2-[(4-fluorobenzyl)sulfanyl]-4-oxo-4,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-1-yl}-N-{[ 4'-(trifluoromethyl)biphenyl-4-yl]methyl}acetamide, Platelet-activating factor acetylhydrolase, SULFATE ION | | Authors: | Liu, Q.F, Xu, Y.C. | | Deposit date: | 2016-02-20 | | Release date: | 2016-06-15 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural and Thermodynamic Characterization of Protein-Ligand Interactions Formed between Lipoprotein-Associated Phospholipase A2 and Inhibitors
J.Med.Chem., 59, 2016
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5LWM
 | | Crystal structure of JAK3 in complex with Compound 4 (FM381) | | Descriptor: | 1,2-ETHANEDIOL, 1-phenylurea, 2-cyano-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-~{N},~{N}-dimethyl-prop-2-enamide, ... | | Authors: | Chaikuad, A, Forster, M, Mukhopadhyay, S, Kupinska, K, Ellis, K, Mahajan, P, Burgess-Brown, N, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Laufer, S.A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-09-18 | | Release date: | 2016-10-26 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Selective JAK3 Inhibitors with a Covalent Reversible Binding Mode Targeting a New Induced Fit Binding Pocket.
Cell Chem Biol, 23, 2016
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5EHN
 | | mAChE-syn TZ2PA5 complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-phenyl-5-[5-[3-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]pentyl]phenanthridin-5-ium-3,8-diamine, Acetylcholinesterase, ... | | Authors: | Bourne, Y, Marchot, P. | | Deposit date: | 2015-10-28 | | Release date: | 2016-01-20 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Steric and Dynamic Parameters Influencing In Situ Cycloadditions to Form Triazole Inhibitors with Crystalline Acetylcholinesterase.
J.Am.Chem.Soc., 138, 2016
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