5TFC
 
 | | Nucleotide-binding domain 1 of the human cystic fibrosis transmembrane conductance regulator (CFTR) with GTP | | Descriptor: | Cystic fibrosis transmembrane conductance regulator, GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION | | Authors: | Wang, C, Aleksandrov, A.A, Yang, Z, Forouhar, F, Proctor, E, Kota, P, An, J, Kaplan, A, Khazanov, N, Boel, G, Stockwell, B.R, Senderowitz, H, Dokholyan, N.V, Riordan, J.R, Brouillette, C.G, Hunt, J.F. | | Deposit date: | 2016-09-24 | | Release date: | 2018-05-09 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Thermodynamic correction of F508del-CFTR by ligand binding to a remote site in the mutated domain
To Be Published
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5T8H
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5TFK
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4OIJ
 | | X-ray crystal structure of racemic non-glycosylated chemokine Ser-CCL1 | | Descriptor: | C-C motif chemokine 1, D-Ser-CCL1, SULFATE ION | | Authors: | Okamoto, R, Mandal, K, Sawaya, M.R, Kajihara, Y, Yeates, T.O, Kent, S.B.H. | | Deposit date: | 2014-01-19 | | Release date: | 2014-05-07 | | Last modified: | 2014-05-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | (Quasi-)Racemic X-ray Structures of Glycosylated and Non-Glycosylated Forms of the Chemokine Ser-CCL1 Prepared by Total Chemical Synthesis.
Angew.Chem.Int.Ed.Engl., 53, 2014
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5T8P
 | | Crystal structure of murine NF-kappaB inducing kinase (NIK) bound to benzoxepin compound 2 | | Descriptor: | 6,7-dihydrothieno[4,5]oxepino[1,2-~{c}]pyridine-2-carboxamide, Mitogen-activated protein kinase kinase kinase 14, SULFATE ION | | Authors: | Smith, M.A, McEwan, P.A. | | Deposit date: | 2016-09-08 | | Release date: | 2017-01-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Structure-Based Design of Tricyclic NF-kappa B Inducing Kinase (NIK) Inhibitors That Have High Selectivity over Phosphoinositide-3-kinase (PI3K).
J. Med. Chem., 60, 2017
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5TFT
 | | Structure of cytochrome P450 2D6 (CYP2D6) BACE1 inhibitor complex | | Descriptor: | (4S)-4-[2,4-difluoro-5-({[1-(trifluoromethyl)cyclopropyl]amino}methyl)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine, Cytochrome P450 2D6, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Hsu, M.H, Johnson, E.F. | | Deposit date: | 2016-09-26 | | Release date: | 2017-01-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality.
J. Med. Chem., 60, 2017
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6RSJ
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4Y00
 | | Crystal Structure of Human TDP-43 RRM1 Domain with D169G Mutation in Complex with an Unmodified Single-stranded DNA | | Descriptor: | DNA (5'-D(P*TP*TP*GP*AP*GP*CP*GP*T)-3'), TAR DNA-binding protein 43 | | Authors: | Chiang, C.H, Kuo, P.H, Yang, W.Z, Yuan, H.S. | | Deposit date: | 2015-02-05 | | Release date: | 2016-02-10 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural analysis of disease-related TDP-43 D169G mutation: linking enhanced stability and caspase cleavage efficiency to protein accumulation
Sci Rep, 6, 2016
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6ENP
 | | Atomic resolution structure of human RNase 6 in the presence of phosphate anions in P21 space group. | | Descriptor: | CHLORIDE ION, PHOSPHATE ION, Ribonuclease K6, ... | | Authors: | Prats-Ejarque, G, Moussaoui, M, Boix, E. | | Deposit date: | 2017-10-05 | | Release date: | 2018-10-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.042 Å) | | Cite: | Characterization of an RNase with two catalytic centers. Human RNase6 catalytic and phosphate-binding site arrangement favors the endonuclease cleavage of polymeric substrates.
Biochim Biophys Acta Gen Subj, 1863, 2019
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7RLL
 | | Crystal structure of ARF3 from Candida albicans in complex with guanosine-3'-monophosphate-5'-diphosphate | | Descriptor: | Arf3p, GUANOSINE-3'-MONOPHOSPHATE-5'-DIPHOSPHATE, MAGNESIUM ION | | Authors: | Stogios, P.J, Michalska, K, Evdokimova, E, Di Leo, R, Savchenko, A, Joachimiak, A, Satchell, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2021-07-25 | | Release date: | 2021-08-11 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of ARF3 from Candida albicans in complex with guanosine-3'-monophosphate-5'-diphosphate
To Be Published
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6EOB
 | | Crystal structure of AMPylated GRP78 in apo form (Crystal form 1) | | Descriptor: | 78 kDa glucose-regulated protein, PHOSPHATE ION | | Authors: | Yan, Y, Preissler, S, Ron, D, Read, R.J. | | Deposit date: | 2017-10-09 | | Release date: | 2017-11-01 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | AMPylation targets the rate-limiting step of BiP's ATPase cycle for its functional inactivation.
Elife, 6, 2017
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7RNV
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7RNS
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6EGV
 | | Sacbrood virus of honeybee | | Descriptor: | minor capsid protein MiCP, structural protein VP1, structural protein VP2, ... | | Authors: | Plevka, P, Prochazkova, M. | | Deposit date: | 2017-09-12 | | Release date: | 2018-07-18 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (3.18 Å) | | Cite: | Virion structure and genome delivery mechanism of sacbrood honeybee virus.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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4OBH
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5TKT
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL ((12E,15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,12,16(19)-HEXAEN-5-YL)CARBAMATE | | Descriptor: | 1,2-ETHANEDIOL, Factor XIa (Light Chain), METHYL ((12E,15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2, ... | | Authors: | Sheriff, S. | | Deposit date: | 2016-10-07 | | Release date: | 2017-03-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Structure-Based Design of Macrocyclic Factor XIa Inhibitors: Discovery of the Macrocyclic Amide Linker.
J. Med. Chem., 60, 2017
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6EII
 | | The crystal structure of CK2alpha in complex with compound 18 | | Descriptor: | (3-chloranyl-4-phenyl-phenyl)methyl-(3-phenylpropyl)azanium, ACETATE ION, Casein kinase II subunit alpha, ... | | Authors: | Brear, P, De Fusco, C, Iegre, J, Yoshida, M, Mitchell, S, Rossmann, M, Carro, L, Sore, H, Hyvonen, M, Spring, D. | | Deposit date: | 2017-09-19 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.935 Å) | | Cite: | Second-generation CK2 alpha inhibitors targeting the alpha D pocket.
Chem Sci, 9, 2018
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5TF9
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6RQ0
 | | CYP121 in complex with 3-methyl dicyclotyrosine | | Descriptor: | (3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(3-methyl-4-oxidanyl-phenyl)methyl]piperazine-2,5-dione, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Mycocyclosin synthase, ... | | Authors: | Poddar, H, Levy, C. | | Deposit date: | 2019-05-15 | | Release date: | 2020-04-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure-Activity Relationships of cyclo (l-Tyrosyl-l-tyrosine) Derivatives Binding to Mycobacterium tuberculosis CYP121: Iodinated Analogues Promote Shift to High-Spin Adduct.
J.Med.Chem., 62, 2019
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4OMP
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5TFV
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6RQD
 | | CYP121 in complex with 3-chloro dicyclotyrosine | | Descriptor: | (3~{S},6~{S})-3-[(3-chloranyl-4-oxidanyl-phenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione, Mycocyclosin synthase, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Poddar, H, Levy, C. | | Deposit date: | 2019-05-15 | | Release date: | 2020-04-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.499 Å) | | Cite: | Structure-Activity Relationships of cyclo (l-Tyrosyl-l-tyrosine) Derivatives Binding to Mycobacterium tuberculosis CYP121: Iodinated Analogues Promote Shift to High-Spin Adduct.
J.Med.Chem., 62, 2019
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4OMW
 | | Crystal structure of goat beta-lactoglobulin (orthorhombic form) | | Descriptor: | Beta-lactoglobulin, GLYCEROL, SULFATE ION, ... | | Authors: | Loch, J.I, Swiatek, S, Czub, M, Ludwikowska, M, Lewinski, K. | | Deposit date: | 2014-01-27 | | Release date: | 2014-11-19 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Conformational variability of goat beta-lactoglobulin: Crystallographic and thermodynamic studies.
Int.J.Biol.Macromol., 72C, 2014
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6EJ2
 | | BACE1 compound 28 | | Descriptor: | Beta-secretase 1, compound 28 | | Authors: | Johansson, P. | | Deposit date: | 2017-09-20 | | Release date: | 2018-04-18 | | Last modified: | 2018-05-09 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Toward beta-Secretase-1 Inhibitors with Improved Isoform Selectivity.
J. Med. Chem., 61, 2018
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7RNU
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