5TPR
 
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6CR2
 | | Crystal structure of sterol 14-alpha demethylase (CYP51B) from Aspergillus fumigatus in complex with the VNI derivative N-(1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-(2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl)-1,3,4-oxadiazol-2-yl)benzamide | | Descriptor: | 14-alpha sterol demethylase Cyp51B, N-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl]-4-{5-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-oxadiazol-2-yl}benzamide, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Friggeri, L, Hargrove, T.Y, Wawrzak, Z, Lepesheva, G.I. | | Deposit date: | 2018-03-16 | | Release date: | 2018-06-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Sterol 14 alpha-Demethylase Structure-Based Design of VNI (( R)- N-(1-(2,4-Dichlorophenyl)-2-(1 H-imidazol-1-yl)ethyl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide)) Derivatives To Target Fungal Infections: Synthesis, Biological Evaluation, and Crystallographic Analysis.
J. Med. Chem., 61, 2018
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1LF4
 | | STRUCTURE OF PLASMEPSIN II | | Descriptor: | Plasmepsin 2 | | Authors: | Asojo, O.A, Gulnik, S.V, Afonina, E, Yu, B, Ellman, J.A, Haque, T.S, Silva, A.M. | | Deposit date: | 2002-04-10 | | Release date: | 2002-10-10 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Novel uncomplexed and complexed structures of plasmepsin II, an aspartic protease from Plasmodium falciparum.
J.Mol.Biol., 327, 2003
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5TQP
 | | LIPOXYGENASE-1 (SOYBEAN) I553G MUTANT AT 300K | | Descriptor: | FE (III) ION, Seed linoleate 13S-lipoxygenase-1 | | Authors: | Poss, E.M, Fraser, J.S. | | Deposit date: | 2016-10-24 | | Release date: | 2017-11-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Hydrogen-Deuterium Exchange of Lipoxygenase Uncovers a Relationship between Distal, Solvent Exposed Protein Motions and the Thermal Activation Barrier for Catalytic Proton-Coupled Electron Tunneling.
ACS Cent Sci, 3, 2017
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8ENE
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5UL5
 | | Crystal structure of RPE65 in complex with MB-004 and palmitate | | Descriptor: | (1R)-3-amino-1-{3-[(2-propylpentyl)oxy]phenyl}propan-1-ol, 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, FE (II) ION, ... | | Authors: | Kiser, P.D, Palczewski, K. | | Deposit date: | 2017-01-24 | | Release date: | 2017-05-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Rational Tuning of Visual Cycle Modulator Pharmacodynamics.
J. Pharmacol. Exp. Ther., 362, 2017
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5US6
 | | Structure of Dihydrodipicolinate Reductase from Vibrio vulnificus Bound to NADH and 2,6 Pyridine Dicarboxylic Acid with Intact Polyhistidine Tag | | Descriptor: | 4-hydroxy-tetrahydrodipicolinate reductase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, PYRIDINE-2,6-DICARBOXYLIC ACID, ... | | Authors: | Mank, N.M, Arnette, A.K, Chruszcz, M. | | Deposit date: | 2017-02-13 | | Release date: | 2018-02-21 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Comparative structural and mechanistic studies of 4-hydroxy-tetrahydrodipicolinate reductases from Mycobacterium tuberculosis and Vibrio vulnificus.
Biochim Biophys Acta Gen Subj, 1865, 2021
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8JNO
 | | Crystal structure of cytochrome P450 IkaD from Streptomyces sp. ZJ306, in complex with the substrate 10-epi-deOH-HSAF | | Descriptor: | (1Z,3E,5S,7S,8R,9S,10S,11R,13R,15R,16S,18Z,25S)-11-ethyl-2,7-dihydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.09,13.08,15.05,16]octacosa-1(2),3,18-triene-20,27,28-trione, Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Zhang, Y.L, Zhang, L.P, Zhang, C.S. | | Deposit date: | 2023-06-06 | | Release date: | 2023-11-22 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A Mechanistic Understanding of the Distinct Regio- and Chemoselectivity of Multifunctional P450s by Structural Comparison of IkaD and CftA Complexed with Common Substrates.
Angew.Chem.Int.Ed.Engl., 62, 2023
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6CYA
 | | Rotavirus SA11 NSP2 S313A mutant | | Descriptor: | CHLORIDE ION, GLYCEROL, Non-structural protein 2 | | Authors: | Anish, R, Hu, L, Prasad, B.V.V. | | Deposit date: | 2018-04-05 | | Release date: | 2018-12-05 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Phosphorylation cascade regulates the formation and maturation of rotaviral replication factories.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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5MI7
 | | BtGH84 mutant with covalent modification by MA4 in complex with PUGNAc | | Descriptor: | CALCIUM ION, O-(2-ACETAMIDO-2-DEOXY D-GLUCOPYRANOSYLIDENE) AMINO-N-PHENYLCARBAMATE, O-GlcNAcase BT_4395, ... | | Authors: | Darby, J.F, Davies, G.J, Hubbard, R.E. | | Deposit date: | 2016-11-27 | | Release date: | 2017-11-01 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Increase of enzyme activity through specific covalent modification with fragments.
Chem Sci, 8, 2017
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8J3M
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8J5L
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4TOQ
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8J5M
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5UVB
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5DEX
 | | Crystal structure of GluN1/GluN2A NMDA receptor agonist binding domains with glycine and antagonist, phenyl-ACEPC | | Descriptor: | 5-[(2R)-2-amino-2-carboxyethyl]-1-phenyl-1H-pyrazole-3-carboxylic acid, GLYCINE, Glutamate receptor ionotropic, ... | | Authors: | Mou, T.-C, Conti, P, Pinto, A, Tamborini, L, Sprang, S.R, Hansen, K.B. | | Deposit date: | 2015-08-26 | | Release date: | 2016-09-14 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural basis of subunit selectivity for competitive NMDA receptor antagonists with preference for GluN2A over GluN2B subunits.
Proc. Natl. Acad. Sci. U.S.A., 2017
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4H6H
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1UJV
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8JB1
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5M7U
 | | Structure of human O-GlcNAc hydrolase with new iminocyclitol type inhibitor | | Descriptor: | 2-[(2~{R},3~{S},4~{R},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)-1-[3-[3-(trifluoromethyl)phenyl]propyl]pyrrolidin-2-yl]-~{N}-methyl-ethanamide, Protein O-GlcNAcase | | Authors: | Roth, C, Chan, S, Offen, W.A, Hemsworth, G.R, Willems, L.I, King, D, Varghese, V, Britton, R, Vocadlo, D.J, Davies, G.J. | | Deposit date: | 2016-10-28 | | Release date: | 2017-03-29 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural and functional insight into human O-GlcNAcase.
Nat. Chem. Biol., 13, 2017
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8CZP
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4ROS
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5MI4
 | | BtGH84 mutant with covalent modification by MA3 | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, O-GlcNAcase BT_4395, ... | | Authors: | Darby, J.F, Davies, G.J, Hubbard, R.E. | | Deposit date: | 2016-11-27 | | Release date: | 2017-11-01 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Increase of enzyme activity through specific covalent modification with fragments.
Chem Sci, 8, 2017
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4HXM
 | | Brd4 Bromodomain 1 complex with N-{3-(2-OXO-2,3-DIHYDRO-1,3-THIAZOL-4-YL)-5-[(THIOPHEN-2-YLSULFONYL)AMINO]PHENYL}BUTANAMIDE inhibitor | | Descriptor: | Bromodomain-containing protein 4, N-{3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)-5-[(thiophen-2-ylsulfonyl)amino]phenyl}butanamide | | Authors: | Chen, T.T, Cao, D.Y, Chen, W.Y, Xiong, B, Shen, J.K, Xu, Y.C. | | Deposit date: | 2012-11-12 | | Release date: | 2013-04-03 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Fragment-Based Drug Discovery of 2-Thiazolidinones as Inhibitors of the Histone Reader BRD4 Bromodomain.
J.Med.Chem., 56, 2013
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4RKA
 | | Crystal structure of human dihydroorotate dehydrogenase (DHODH) with DH03A347 | | Descriptor: | 2-{[5-(naphthalen-1-ylmethyl)-4-oxo-4H-1lambda~4~,3-thiazol-2-yl]amino}benzoic acid, Dihydroorotate dehydrogenase (quinone), mitochondrial, ... | | Authors: | Zhu, L, Ren, X, Zhu, J, Li, H. | | Deposit date: | 2014-10-12 | | Release date: | 2015-11-11 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | Crystal structure of human dihydroorotate dehydrogenase (DHODH) with DH03A347
TO BE PUBLISHED
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