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6EQM	Crystal Structure of Human BACE-1 in Complex with CNP520 Descriptor: Beta-secretase 1, ~{N}-[6-[(3~{R},6~{R})-5-azanyl-3,6-dimethyl-6-(trifluoromethyl)-2~{H}-1,4-oxazin-3-yl]-5-fluoranyl-pyridin-2-yl]-3-chloranyl-5-(trifluoromethyl)pyridine-2-carboxamide Authors: Rondeau, J.-M, Wirth, E. Deposit date: 2017-10-13 Release date: 2018-09-19 Last modified: 2024-05-01 Method: X-RAY DIFFRACTION (1.35 Å) Cite: The BACE-1 inhibitor CNP520 for prevention trials in Alzheimer's disease. EMBO Mol Med, 10, 2018
4NKX	Human steroidogenic cytochrome P450 17A1 mutant A105L with substrate progesterone Descriptor: PROGESTERONE, PROTOPORPHYRIN IX CONTAINING FE, Steroid 17-alpha-hydroxylase/17,20 lyase Authors: Scott, E.E, Petrunak, E.M. Deposit date: 2013-11-13 Release date: 2014-10-22 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (2.794 Å) Cite: Structures of Human Steroidogenic Cytochrome P450 17A1 with Substrates. J.Biol.Chem., 289, 2014
7RKT	Naegleria fowleri CYP51 (NfCYP51) complex with (S)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl 3-(trifluoromethyl)benzoate Descriptor: (1S)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl 3-(trifluoromethyl)benzoate, GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE, ... Authors: Sharma, V, Podust, L.M. Deposit date: 2021-07-22 Release date: 2022-07-27 Last modified: 2023-12-27 Method: X-RAY DIFFRACTION (2.1 Å) Cite: Miconazole-like Scaffold is a Promising Lead for Naegleria fowleri -Specific CYP51 Inhibitors. J.Med.Chem., 2023
4YA8	structure of plasmepsin II from Plasmodium Falciparum complexed with inhibitor PG394 Descriptor: GLYCEROL, N'-[(2S,3S)-3-hydroxy-1-phenyl-4-{[2-(pyridin-2-yl)propan-2-yl]amino}butan-2-yl]-N,N-dipropyl-5-(pyridin-1(2H)-yl)benzene-1,3-dicarboxamide, Plasmepsin-2 Authors: Recacha, R, Leitans, J, Tars, K, Jaudzems, K. Deposit date: 2015-02-17 Release date: 2015-12-09 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (3.301 Å) Cite: Structures of plasmepsin II from Plasmodium falciparum in complex with two hydroxyethylamine-based inhibitors. Acta Crystallogr.,Sect.F, 71, 2015
4Y3L	Endothiapepsin in complex with fragment 205 Descriptor: ACETATE ION, DIMETHYL SULFOXIDE, Endothiapepsin, ... Authors: Ehrmann, F.R, Huschmann, F.U, Heine, A, Klebe, G. Deposit date: 2015-02-10 Release date: 2016-02-17 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (1.16 Å) Cite: Crystallographic Fragment Sreening of an Entire Library To Be Published
5UHM	Apo-Structure of Mature Growth Differentiation Factor 11 Descriptor: Growth/differentiation factor 11 Authors: Goebel, E, Thompson, T. Deposit date: 2017-01-11 Release date: 2017-03-22 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Structural basis for potency differences between GDF8 and GDF11. BMC Biol., 15, 2017
4Y8X	Factor XIa in complex with the inhibitor methyl (4-{4-chloro-2-[(1S)-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-phenylethyl]-1H-imidazol-5-yl}phenyl)carbamate Descriptor: 1,2-ETHANEDIOL, Coagulation factor XIa, SULFATE ION, ... Authors: Sheriff, S. Deposit date: 2015-02-16 Release date: 2015-05-27 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Discovery of a Potent Parenterally Administered Factor XIa Inhibitor with Hydroxyquinolin-2(1H)-one as the P2' Moiety. ACS Med Chem Lett, 6, 2015
4Y92	Crystal structure of the intertwined form of the Src tyrosine kinase SH3 domain E97T-Q128R mutant Descriptor: GLYCEROL, Protein-tyrosine kinase, SULFATE ION, ... Authors: Camara-Artigas, A, Bacarizo, J. Deposit date: 2015-02-16 Release date: 2016-03-02 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (2.1 Å) Cite: Crystal structure of the intertwined form of the Src tyrosine kinase SH3 domain E97T-Q128R mutant to be published
6EBB	Crystal Structure of YycF homologue, crystals grown in Tris buffer Descriptor: DNA-binding response regulator Authors: Riboldi-Tunnicliffe, A, Panjikar, S, Williamson, R.M, Gabrielsen, M. Deposit date: 2018-08-06 Release date: 2019-08-14 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (2.022 Å) Cite: Crystal Structure of YycF homologue, crystals grown in Tris buffer To Be Published
4Y3Y	Endothiapepsin in complex with fragment B42 Descriptor: 2-AMINO-4-METHYL-PENTAN-1-OL, ACETATE ION, DIMETHYL SULFOXIDE, ... Authors: Huschmann, F.U, Linnik, J, Weiss, M.S, Mueller, U. Deposit date: 2015-02-10 Release date: 2016-02-17 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (1.346 Å) Cite: Structures of endothiapepsin-fragment complexes from crystallographic fragment screening using a novel, diverse and affordable 96-compound fragment library. Acta Crystallogr.,Sect.F, 72, 2016
4NZ2	Crystal structure of CYP2C9 in complex with an inhibitor Descriptor: (2R)-N-{4-[(3-bromophenyl)sulfonyl]-2-chlorophenyl}-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide, Cytochrome P450 2C9, GLYCEROL, ... Authors: Branden, G, Sjogren, T, Xue, Y. Deposit date: 2013-12-11 Release date: 2014-08-13 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (2.45 Å) Cite: Structure-based ligand design to overcome CYP inhibition in drug discovery projects. Drug Discov Today, 19, 2014
7RKR	Naegleria fowleri CYP51 (NfCYP51) complex with (S)-1-(4-fluorophenyl)-2-(1H-imidazol-1-yl)ethyl 3-(trifluoromethyl)benzoate Descriptor: (1S)-1-(4-fluorophenyl)-2-(1H-imidazol-1-yl)ethyl 3-(trifluoromethyl)benzoate, CALCIUM ION, PROTOPORPHYRIN IX CONTAINING FE, ... Authors: Sharma, V, Podust, L.M. Deposit date: 2021-07-22 Release date: 2022-07-27 Last modified: 2023-12-27 Method: X-RAY DIFFRACTION (1.76 Å) Cite: Miconazole-like Scaffold is a Promising Lead for Naegleria fowleri -Specific CYP51 Inhibitors. J.Med.Chem., 2023
4Y4B	Endothiapepsin in complex with fragment 323 Descriptor: 6,6,8-trimethyl-5,6-dihydro[1,3]dioxolo[4,5-g]quinoline, ACETATE ION, Endothiapepsin, ... Authors: Fu, K, Heine, A, Klebe, G. Deposit date: 2015-02-10 Release date: 2016-02-17 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (1.108 Å) Cite: Crystallographic Fragment Screening of an Entire Library To Be Published
4Y3J	Endothiapepsin in complex with fragment B30 Descriptor: 4-METHYL-HISTIDINE, ACETATE ION, DIMETHYL SULFOXIDE, ... Authors: Huschmann, F.U, Linnik, J, Weiss, M.S, Mueller, U. Deposit date: 2015-02-10 Release date: 2016-02-17 Last modified: 2016-05-11 Method: X-RAY DIFFRACTION (1.31 Å) Cite: Structures of endothiapepsin-fragment complexes from crystallographic fragment screening using a novel, diverse and affordable 96-compound fragment library. Acta Crystallogr.,Sect.F, 72, 2016
4Y3E	Endothiapepsin in complex with fragment 5 Descriptor: 1H-isoindol-3-amine, ACETATE ION, DIMETHYL SULFOXIDE, ... Authors: Radeva, N, Uehlein, M, Weiss, M.S, Heine, A, Klebe, G. Deposit date: 2015-02-10 Release date: 2016-02-17 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (1.25 Å) Cite: Crystallographic Fragment Screening of an Entire Library To Be Published
7RKW	Naegleria fowleri CYP51(NfCYP51) complex with (S)-1-(4-fluorophenyl)-2-(1H-imidazol-1-yl)ethyl 3,5-dichlorobenzoate Descriptor: (1S)-1-(4-fluorophenyl)-2-(1H-imidazol-1-yl)ethyl 3,5-dichlorobenzoate, GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE, ... Authors: Sharma, V, Podust, L.M. Deposit date: 2021-07-22 Release date: 2022-07-27 Last modified: 2023-12-27 Method: X-RAY DIFFRACTION (1.81 Å) Cite: Miconazole-like Scaffold is a Promising Lead for Naegleria fowleri -Specific CYP51 Inhibitors. J.Med.Chem., 2023
4Y40	Structure of Vaspin mutant D305C V383C Descriptor: 1,2-ETHANEDIOL, SULFATE ION, Serpin A12 Authors: Pippel, J, Strater, N, Ulbricht, D, Schultz, S, Meier, R, Heiker, J.T. Deposit date: 2015-02-10 Release date: 2015-08-12 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (2.2 Å) Cite: A unique serpin P1' glutamate and a conserved beta-sheet C arginine are key residues for activity, protease recognition and stability of serpinA12 (vaspin). Biochem.J., 470, 2015
6RPV	Extremely stable monomeric variant of human cystatin C with single amino acid substitution Descriptor: Cystatin-C Authors: Zhukov, I, Rodziewicz-Motowidlo, S, Maszota-Zieleniak, M, Jurczak, P, Kozak, M. Deposit date: 2019-05-14 Release date: 2019-07-31 Last modified: 2023-06-14 Method: SOLUTION NMR, SOLUTION SCATTERING Cite: NMR and crystallographic structural studies of the extremely stable monomeric variant of human cystatin C with single amino acid substitution. Febs J., 287, 2020
4Y3Q	Endothiapepsin in complex with fragment 109 Descriptor: 4-(diethylamino)benzohydrazide, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... Authors: Schiebel, J, Heine, A, Klebe, G. Deposit date: 2015-02-10 Release date: 2016-02-17 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (1.17 Å) Cite: Crystallographic Fragment Screening of an Entire Library To Be Published
4YH0	Crystal structure of the R111K:Y134F:T54V:R132Q:P39Y:R59Y mutant of human Cellular Retinoic Acid Binding Protein II in complex with Retinal at 2.14 angstrom resolution - UV irradiated crystal - 3rd cycle Descriptor: Cellular retinoic acid-binding protein 2, RETINAL Authors: Nosrati, M, Geiger, J.H. Deposit date: 2015-02-26 Release date: 2016-03-02 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (2.144 Å) Cite: A Photoisomerizing Rhodopsin Mimic Observed at Atomic Resolution. J.Am.Chem.Soc., 138, 2016
4Y51	Endothiapepsin in complex with fragment 52 Descriptor: 1,2-ETHANEDIOL, 2-amino-1-(4-bromophenyl)ethanone, Endothiapepsin, ... Authors: Radeva, N, Heine, A, Klebe, G. Deposit date: 2015-02-11 Release date: 2016-03-02 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (1.603 Å) Cite: Crystallographic Fragment Screening of an Entire Library To Be Published
4Y5B	Endothiapepsin in complex with fragment 261 Descriptor: 2-({[(1S)-1-cyclopropylethyl](methyl)amino}methyl)quinazolin-4(3H)-one, ACETATE ION, DIMETHYL SULFOXIDE, ... Authors: Wang, X, Heine, A, Klebe, G. Deposit date: 2015-02-11 Release date: 2016-03-02 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (1.24 Å) Cite: Crystallographic Fragment Sreening of an Entire Library to be published
8TRI	Crystal Structure of Mouse Cadherin-23 EC25-MAD28 F2894A Descriptor: CALCIUM ION, Cadherin-23 Authors: Ashraf, Q, Sotomayor, M. Deposit date: 2023-08-09 Release date: 2024-08-28 Method: X-RAY DIFFRACTION (3.716 Å) Cite: Crystal Structure of Mouse Cadherin-23 EC25-MAD28 F2894A To be published
4YI9	Crystal structure of non-myristoylated E153A recoverin at 1.35 A resolution with a sodium ion bound to EF-hand 2 and calcium ion bound to EF-hand 3 Descriptor: CALCIUM ION, Recoverin, SODIUM ION Authors: Prem Kumar, R, Ranaghan, M.J, Oprian, D.D. Deposit date: 2015-02-28 Release date: 2015-12-02 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (1.35 Å) Cite: Crystal Structure of Recoverin with Calcium Ions Bound to Both Functional EF Hands. Biochemistry, 54, 2015
6RVA	STRUCTURE OF [ASP58]-IGF-I ANALOGUE Descriptor: Insulin-like growth factor I Authors: Jiracek, J, Zakova, L, Socha, O. Deposit date: 2019-05-31 Release date: 2019-10-02 Last modified: 2023-06-14 Method: SOLUTION NMR Cite: Mutations at hypothetical binding site 2 in insulin and insulin-like growth factors 1 and 2 result in receptor- and hormone-specific responses. J.Biol.Chem., 294, 2019

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