6RKF
 
 | | Structure of human DASPO | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, D-aspartate oxidase, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Chaves-Sanjuan, A, Nardini, M. | | Deposit date: | 2019-04-30 | | Release date: | 2020-03-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.219 Å) | | Cite: | Structure and kinetic properties of human d-aspartate oxidase, the enzyme-controlling d-aspartate levels in brain.
Faseb J., 34, 2020
|
|
5EFT
 | |
3KHF
 | | The crystal structure of the PDZ domain of human Microtubule Associated Serine/Threonine Kinase 3 (MAST3) | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Microtubule-associated serine/threonine-protein kinase 3 | | Authors: | Roos, A, Elkins, J, Savitsky, P, Wang, J, Ugochukwu, E, Murray, J, Bountra, C, Arrowsmith, C.H, Weigelt, J, Edwards, A, von Delft, F, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-10-30 | | Release date: | 2009-12-08 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | The crystal structure of the PDZ domain of human Microtubule Associated Serine/Threonine Kinase 3 (MAST3)
To be Published
|
|
6RTV
 | | Crystal Structure of Glucuronoyl Esterase from Cerrena unicolor inactive S270A variant | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-O-methyl-glucuronoyl methylesterase, ... | | Authors: | Ernst, H.A, Mosbech, C, Langkilde, A, Westh, P, Meyer, A, Agger, J.W, Larsen, S. | | Deposit date: | 2019-05-27 | | Release date: | 2020-03-18 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | The structural basis of fungal glucuronoyl esterase activity on natural substrates.
Nat Commun, 11, 2020
|
|
5EHA
 | | Crystal structure of recombinant MtaL at 1.35 Angstrom resolution | | Descriptor: | Lectin-like fold protein | | Authors: | Lai, X.-L, Soler-Lopez, M, Wichers, H.J, Dijkstra, B.W. | | Deposit date: | 2015-10-28 | | Release date: | 2016-03-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Crystal structure of recombinant tyrosinase-binding protein MtaL at 1.35 angstrom resolution.
Acta Crystallogr.,Sect.F, 72, 2016
|
|
5LSZ
 | | Structure of the Epigenetic Oncogene MMSET and inhibition by N-Alkyl Sinefungin Derivatives | | Descriptor: | Histone-lysine N-methyltransferase SETD2, THIOCYANATE ION, ZINC ION, ... | | Authors: | Tisi, D, Pathuri, P, Heightman, T. | | Deposit date: | 2016-09-05 | | Release date: | 2016-10-05 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Structure of the Epigenetic Oncogene MMSET and Inhibition by N-Alkyl Sinefungin Derivatives.
ACS Chem. Biol., 11, 2016
|
|
8JAM
 | |
6T7K
 | | Crystal Structure of Prolyl-tRNA synthetase (ProRS, Proline--tRNA ligase) from Plasmodium falciparum in complex with NCP-26 and L-Proline | | Descriptor: | 1,2-ETHANEDIOL, PROLINE, Proline--tRNA ligase, ... | | Authors: | Johansson, C, Wang, J, Tye, M, Payne, N.C, Mazitschek, R, Thompson, A, Arrowsmith, C.H, Bountra, C, Edwards, A, Oppermann, U.C.T. | | Deposit date: | 2019-10-22 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Crystal Structure of Prolyl-tRNA synthetase (ProRS, Proline--tRNA ligase) from Plasmodium falciparum in complex with NCP-26 and L-Proline
To Be Published
|
|
5HVL
 | | Structure of Candida albicans trehalose-6-phosphate synthase in complex with UDP and validoxylamine A | | Descriptor: | (1S,2S,3R,6S)-4-(HYDROXYMETHYL)-6-{[(1S,2S,3S,4R,5R)-2,3,4-TRIHYDROXY-5-(HYDROXYMETHYL)CYCLOHEXYL]AMINO}CYCLOHEX-4-ENE-1,2,3-TRIOL, Alpha,alpha-trehalose-phosphate synthase [UDP-forming], SULFATE ION, ... | | Authors: | Miao, Y, Brennan, R.G. | | Deposit date: | 2016-01-28 | | Release date: | 2017-05-03 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.796 Å) | | Cite: | Structural and In Vivo Studies on Trehalose-6-Phosphate Synthase from Pathogenic Fungi Provide Insights into Its Catalytic Mechanism, Biological Necessity, and Potential for Novel Antifungal Drug Design.
MBio, 8, 2017
|
|
6FVG
 | | The Structure of CK2alpha with CCh507 bound | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Casein kinase II subunit alpha, [1-[2-(phenylsulfonylamino)ethyl]piperidin-4-yl]methyl 1~{H}-indole-3-carboxylate | | Authors: | Brear, P, Prudent, R, Laudet, B, Filhol, O, Cochet, C, Sautel, C, Moucadel, V, Bestgen, B, Engel, M, Ettaoussi, M, Lomberget, T, Le Borgne, M, Kufareva, I, Abagyan, R, Hyvonen, M. | | Deposit date: | 2018-03-02 | | Release date: | 2019-06-19 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of holoenzyme-disrupting chemicals as substrate-selective CK2 inhibitors.
Sci Rep, 9, 2019
|
|
6TKA
 | | Crystal structure of human O-GlcNAc transferase bound to substrate 7 and a peptide from HCF-1 pro-repeat 2 (11-26) | | Descriptor: | 3-[2,2-bis(fluoranyl)-10,12-dimethyl-1,3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6,9,11-tetraen-4-yl]-~{N}-ethyl-propanamide, HCF-1 pro-repeat 2 (11-26), UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit, ... | | Authors: | Meek, R.W, Davies, G.J. | | Deposit date: | 2019-11-28 | | Release date: | 2020-03-04 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | A Direct Fluorescent Activity Assay for Glycosyltransferases Enables Convenient High-Throughput Screening: Application to O-GlcNAc Transferase.
Angew.Chem.Int.Ed.Engl., 59, 2020
|
|
9B4G
 | | Structure of inhibitor-bound human PSS1 | | Descriptor: | (2R)-3-{[(S)-hydroxy{[(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dihexadecanoate, (7P)-7-[(4S)-4-{4-[3,5-bis(trifluoromethyl)phenoxy]phenyl}-5-(2,2-difluoropropyl)-6-oxo-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl]-1,3-benzoxazol-2(3H)-one, 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine, ... | | Authors: | Long, T, Li, X. | | Deposit date: | 2024-03-20 | | Release date: | 2024-09-04 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (2.87 Å) | | Cite: | Molecular insights into human phosphatidylserine synthase 1 reveal its inhibition promotes LDL uptake.
Cell, 187, 2024
|
|
6S7Z
 | | Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(5-((3,4-Dihydroisoquinolin-2(1H)-yl)sulfonyl)-2-methoxyphenyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide | | Descriptor: | FORMIC ACID, Fumarate hydratase class II, MAGNESIUM ION, ... | | Authors: | Whitehouse, A.J, Libardo, M.D, Kasbekar, M, Brear, P, Fischer, G, Thomas, C.J, Barry, C.E, Boshoff, H.I, Coyne, A.G, Abell, C. | | Deposit date: | 2019-07-07 | | Release date: | 2019-09-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode.
J.Med.Chem., 62, 2019
|
|
8OIK
 | | D-PHAT domain (NTD) of human SAMD4A | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Protein Smaug homolog 1 | | Authors: | Kubikova, J, Jeske, M. | | Deposit date: | 2023-03-23 | | Release date: | 2023-04-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Structural basis for binding of Drosophila Smaug to the GPCR Smoothened and to the germline inducer Oskar.
Proc.Natl.Acad.Sci.USA, 120, 2023
|
|
6S1J
 | | Crystal Structure of DYRK1A with small molecule inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 3-[2-[(3~{S})-3-fluoranylpyrrolidin-1-yl]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazine, DIMETHYL SULFOXIDE, ... | | Authors: | Sorrell, F.J, Henderson, S.H, Redondo, C, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Elkins, J.M. | | Deposit date: | 2019-06-18 | | Release date: | 2019-06-26 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.408 Å) | | Cite: | Kinase Scaffold Repurposing in the Public Domain
To be published
|
|
7SS8
 | | Human P300 complexed with a proline-based inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 1-[1-(4-chlorophenyl)cyclopentane-1-carbonyl]-N-{[3-(methylcarbamoyl)phenyl]methyl}-D-prolinamide, Histone acetyltransferase p300, ... | | Authors: | Shewchuk, L.M, Reid, R.A. | | Deposit date: | 2021-11-10 | | Release date: | 2022-11-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Discovery of Proline-Based p300/CBP Inhibitors Using DNA-Encoded Library Technology in Combination with High-Throughput Screening.
J.Med.Chem., 65, 2022
|
|
6MBG
 | |
7TGT
 | | Structure of Cyclophilin D Peptidyl-Prolyl Isomerase Domain bound to Macrocyclic Inhibitor A26 | | Descriptor: | (4S,7S,11R,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-7-benzyl-4-[(furan-2-yl)methyl]-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide, Peptidyl-prolyl cis-trans isomerase F, mitochondrial | | Authors: | Rangwala, A.M, Seeliger, M.A, Peterson, A.A, Liu, D.R. | | Deposit date: | 2022-01-09 | | Release date: | 2022-08-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.06 Å) | | Cite: | Discovery and molecular basis of subtype-selective cyclophilin inhibitors.
Nat.Chem.Biol., 18, 2022
|
|
8EXB
 | | Crystal structure of CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, {N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-(pyridin-3-yl)propanamide}bis[2-(quinolin-2-yl-kappaN)-1-benzothiophen-3-yl-kappaC~3~]iridium(1+) | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2022-10-25 | | Release date: | 2023-02-01 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Dynamic Ir(III) Photosensors for the Major Human Drug-Metabolizing Enzyme Cytochrome P450 3A4.
Inorg.Chem., 62, 2023
|
|
8OGC
 | | Crystal structure of human DCAF1 WD40 repeats (Q1250L) in complex with compound 11 | | Descriptor: | 1,2-ETHANEDIOL, 1-[4-[4-(2-azanylethylamino)-2-[1-(4-chlorophenyl)cyclopentyl]quinazolin-7-yl]piperazin-1-yl]ethanone, ACETATE ION, ... | | Authors: | Schroeder, M, Vulpetti, A, Renatus, M. | | Deposit date: | 2023-03-19 | | Release date: | 2023-06-14 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Discovery of New Binders for DCAF1, an Emerging Ligase Target in the Targeted Protein Degradation Field.
Acs Med.Chem.Lett., 14, 2023
|
|
5WV1
 | | Crystal structure of the complex of Ribosome inactivating protein from Momordica balsamina with ribose sugar at 1.90 A resolution. | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Ribosome inactivating protein, ... | | Authors: | Shokeen, A, Singh, P.K, Pandey, S, Kaur, P, Sharma, S, Singh, T.P. | | Deposit date: | 2016-12-21 | | Release date: | 2017-01-25 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of the complex of Ribosome inactivating protein from Momordica balsamina with ribose sugar at
1.90 A resolution.
To Be Published
|
|
2XIO
 | | Structure of putative deoxyribonuclease TATDN1 isoform a | | Descriptor: | 1,2-ETHANEDIOL, NICKEL (II) ION, PUTATIVE DEOXYRIBONUCLEASE TATDN1, ... | | Authors: | Muniz, J.R.C, Cocking, R, Puranik, S, Krojer, T, Raynor, J, Vollmar, M, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Yue, W.W, Kavanagh, K.L, Oppermann, U. | | Deposit date: | 2010-06-30 | | Release date: | 2010-07-14 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | Structure of Putative Deoxyribonuclease Tatdn1 Isoform A
To be Published
|
|
8OGA
 | | Crystal structure of human DCAF1 WD40 repeats (Q1250L) in complex with compound 6 | | Descriptor: | 1,2-ETHANEDIOL, 5-[1-(4-methoxyphenyl)cyclopropyl]-8-(4-methylpiperazin-1-yl)-2,3-dihydroimidazo[2,1-a]isoquinoline, DDB1- and CUL4-associated factor 1, ... | | Authors: | Schroeder, M, Vulpetti, A, Renatus, M. | | Deposit date: | 2023-03-19 | | Release date: | 2023-06-14 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of New Binders for DCAF1, an Emerging Ligase Target in the Targeted Protein Degradation Field.
Acs Med.Chem.Lett., 14, 2023
|
|
3JWQ
 | | Crystal structure of chimeric PDE5/PDE6 catalytic domain complexed with sildenafil | | Descriptor: | 5-{2-ETHOXY-5-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}-1-METHYL-3-PROPYL-1H,6H,7H-PYRAZOLO[4,3-D]PYRIMIDIN-7-ONE, MAGNESIUM ION, ZINC ION, ... | | Authors: | Barren, B, Gakhar, L, Muradov, H, Boyd, K.K, Ramaswamy, S, Artemyev, N.O. | | Deposit date: | 2009-09-18 | | Release date: | 2009-10-13 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.87 Å) | | Cite: | Structural basis of phosphodiesterase 6 inhibition by the C-terminal region of the gamma-subunit
Embo J., 28, 2009
|
|
5BNR
 | | E. coli Fabh with small molecule inhibitor 2 | | Descriptor: | 1-{5-[2-fluoro-5-(hydroxymethyl)phenyl]pyridin-2-yl}piperidine-4-carboxylic acid, 3-oxoacyl-[acyl-carrier-protein] synthase 3 | | Authors: | Kazmirski, S.L, McKinney, D.C. | | Deposit date: | 2015-05-26 | | Release date: | 2016-05-18 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Antibacterial FabH Inhibitors with Mode of Action Validated in Haemophilus influenzae by in Vitro Resistance Mutation Mapping.
Acs Infect Dis., 2, 2016
|
|
