5HO7
| DISCOVERY OF NOVEL 7-AZAINDOLES AS PDK1 INHIBITORS | Descriptor: | 3-phosphoinositide-dependent protein kinase 1, 5-amino-3-(methylsulfanyl)-1H-pyrazole-1,4-dicarboxamide, SULFATE ION | Authors: | Wucherer-Plietker, M, Esdar, C, Knoechel, T, Hillertz, P, Heinrich, T, Buchstaller, H.P, Greiner, H, Dorsch, D, Calderini, M, Bruge, D, Mueller, T.J.J, Graedler, U. | Deposit date: | 2016-01-19 | Release date: | 2016-06-08 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Discovery of novel 7-azaindoles as PDK1 inhibitors. Bioorg.Med.Chem.Lett., 26, 2016
|
|
5HVP
| CRYSTALLOGRAPHIC ANALYSIS OF A COMPLEX BETWEEN HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 PROTEASE AND ACETYL-PEPSTATIN AT 2.0-ANGSTROMS RESOLUTION | Descriptor: | ACETYL-*PEPSTATIN, CHLORIDE ION, HIV-1 PROTEASE | Authors: | Fitzgerald, P.M.D, Mckeever, B.M, Vanmiddlesworth, J.F, Springer, J.P. | Deposit date: | 1990-04-30 | Release date: | 1991-10-15 | Last modified: | 2017-11-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystallographic analysis of a complex between human immunodeficiency virus type 1 protease and acetyl-pepstatin at 2.0-A resolution. J.Biol.Chem., 265, 1990
|
|
5HPR
| Insulin with proline analog HyP at position B28 in the T2 state | Descriptor: | GLYCEROL, Insulin A-Chain, Insulin B-Chain, ... | Authors: | Lieblich, S.A, Fang, K.Y, Cahn, J.K.B, Tirrell, D.A. | Deposit date: | 2016-01-21 | Release date: | 2017-01-25 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | 4S-Hydroxylation of Insulin at ProB28 Accelerates Hexamer Dissociation and Delays Fibrillation. J. Am. Chem. Soc., 139, 2017
|
|
4UHI
| HUMAN STEROL 14-ALPHA DEMETHYLASE (CYP51) IN COMPLEX WITH VFV IN C121 SPACE GROUP | Descriptor: | N-[(1R)-1-(3,4'-difluorobiphenyl-4-yl)-2-(1H-imidazol-1-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE | Authors: | Hargrove, T.Y, Wawrzak, Z, I Lepesheva, G. | Deposit date: | 2015-03-24 | Release date: | 2016-06-08 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Human Sterol 14Alpha-Demethylase (Cyp51) as a Target for Anticancer Chemotherapy: Towards Structure-Aided Drug Design. J.Lipid Res., 57, 2016
|
|
5HR2
| Crystal structure of thioredoxin L94A mutant | Descriptor: | COPPER (II) ION, Thioredoxin | Authors: | Noguera, M.E, Vazquez, D.S, Howard, E.I, Cousido-Siah, A, Mitschler, A, Podjarny, A, Santos, J. | Deposit date: | 2016-01-22 | Release date: | 2017-02-22 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Structural variability of E. coli thioredoxin captured in the crystal structures of single-point mutants. Sci Rep, 7, 2017
|
|
7KVS
| Human CYP3A4 bound to an inhibitor | Descriptor: | 1,2-ETHANEDIOL, Cytochrome P450 3A4, GLYCEROL, ... | Authors: | Sevrioukova, I. | Deposit date: | 2020-11-28 | Release date: | 2021-01-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Rational Design of CYP3A4 Inhibitors: A One-Atom Linker Elongation in Ritonavir-Like Compounds Leads to a Marked Improvement in the Binding Strength. Int J Mol Sci, 22, 2021
|
|
7KVJ
| Human CYP3A4 bound to an inhibitor | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate | Authors: | Sevrioukova, I. | Deposit date: | 2020-11-28 | Release date: | 2021-01-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Rational Design of CYP3A4 Inhibitors: A One-Atom Linker Elongation in Ritonavir-Like Compounds Leads to a Marked Improvement in the Binding Strength. Int J Mol Sci, 22, 2021
|
|
7KVQ
| Human CYP3A4 bound to an inhibitor | Descriptor: | 1,2-ETHANEDIOL, Cytochrome P450 3A4, GLYCEROL, ... | Authors: | Sevrioukova, I. | Deposit date: | 2020-11-28 | Release date: | 2021-01-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Rational Design of CYP3A4 Inhibitors: A One-Atom Linker Elongation in Ritonavir-Like Compounds Leads to a Marked Improvement in the Binding Strength. Int J Mol Sci, 22, 2021
|
|
4UHJ
| |
5HYU
| |
5HNV
| Crystal structure of PpkA | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, GLYCEROL, MAGNESIUM ION, ... | Authors: | Li, P.P, Ran, T.T, Wang, W.W. | Deposit date: | 2016-01-19 | Release date: | 2017-01-25 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.41 Å) | Cite: | Crystal structures of the kinase domain of PpkA, a key regulatory component of T6SS, reveal a general inhibitory mechanism. Biochem.J., 475, 2018
|
|
5HQ1
| Comment on S. W. M. Tanley and J. R. Helliwell Structural dynamics of cisplatin binding to histidine in a protein Struct. Dyn. 1, 034701 (2014) regarding the refinement of 4mwk, 4mwm, 4mwn and 4oxe and the method we have adopted. | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, Lysozyme C, ... | Authors: | Helliwell, J.R. | Deposit date: | 2016-01-21 | Release date: | 2016-05-18 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Comment on "Structural dynamics of cisplatin binding to histidine in a protein" [Struct. Dyn. 1, 034701 (2014)]. Struct Dyn, 3, 2016
|
|
4USE
| Human STK10 (LOK) with SB-633825 | Descriptor: | 4-{5-(6-methoxynaphthalen-2-yl)-1-methyl-2-[2-methyl-4-(methylsulfonyl)phenyl]-1H-imidazol-4-yl}pyridine, SERINE/THREONINE-PROTEIN KINASE 10 | Authors: | Elkins, J.M, Salah, E, Szklarz, M, von Delft, F, Canning, P, Raynor, J, Bountra, C, Edwards, A.M, Knapp, S. | Deposit date: | 2014-07-07 | Release date: | 2015-07-22 | Last modified: | 2018-01-24 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Comprehensive Characterization of the Published Kinase Inhibitor Set. Nat.Biotechnol., 34, 2016
|
|
5HQI
| Insulin with proline analog HzP at position B28 in the T2 state | Descriptor: | Insulin A-Chain, Insulin B-Chain | Authors: | Lieblich, S.A, Fang, K.Y, Cahn, J.K.B, Tirrell, D.A. | Deposit date: | 2016-01-21 | Release date: | 2017-01-25 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (0.97 Å) | Cite: | 4S-Hydroxylation of Insulin at ProB28 Accelerates Hexamer Dissociation and Delays Fibrillation. J. Am. Chem. Soc., 139, 2017
|
|
7L63
| |
5HT7
| |
5HU3
| |
4V0M
| Crystal structure of BBS1N in complex with ARL6DN | Descriptor: | ARF-LIKE SMALL GTPASE, BARDET-BIEDL SYNDROME 1 PROTEIN, GUANOSINE-5'-TRIPHOSPHATE, ... | Authors: | Mourao, A, Lorentzen, E. | Deposit date: | 2014-09-17 | Release date: | 2014-11-19 | Last modified: | 2019-04-03 | Method: | X-RAY DIFFRACTION (3.45 Å) | Cite: | Structural Basis for Membrane Targeting of the Bbsome by Arl6 Nat.Struct.Mol.Biol., 21, 2014
|
|
5HVU
| |
7KVN
| Human CYP3A4 bound to an inhibitor | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate | Authors: | Sevrioukova, I. | Deposit date: | 2020-11-28 | Release date: | 2021-01-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Rational Design of CYP3A4 Inhibitors: A One-Atom Linker Elongation in Ritonavir-Like Compounds Leads to a Marked Improvement in the Binding Strength. Int J Mol Sci, 22, 2021
|
|
7L64
| |
5HZ9
| |
5HY8
| Glycation restrains allosteric transition in hemoglobin: The molecular basis of oxidative stress under hyperglycemic conditions in diabetes | Descriptor: | Hemoglobin subunit alpha, Hemoglobin subunit beta, OXYGEN MOLECULE, ... | Authors: | Saraswathi, N.T, Pannu, N.S, Syakhovich, V.E, Saurabh, A, Bokut, S.B, Moras, D, Ruff, M. | Deposit date: | 2016-02-01 | Release date: | 2017-02-01 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Glycation restrains allosteric transition in hemoglobin: The molecular basis of oxidative stress under hyperglycemic conditions in diabetes To Be Published
|
|
5HZ8
| FABP4_3 in complex with 6,8-Dichloro-4-phenyl-2-piperidin-1-yl-quinoline-3-carboxylic acid | Descriptor: | 6,8-dichloro-4-phenyl-2-(piperidin-1-yl)quinoline-3-carboxylic acid, DIMETHYL SULFOXIDE, Fatty acid-binding protein, ... | Authors: | Ehler, A, Rudolph, M.G. | Deposit date: | 2016-02-02 | Release date: | 2016-12-14 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.12 Å) | Cite: | Design and synthesis of selective, dual fatty acid binding protein 4 and 5 inhibitors. Bioorg. Med. Chem. Lett., 26, 2016
|
|
5HZE
| Mek1 adopts DFG-out conformation when bound to an analog of E6201. | Descriptor: | (3S,4R,8S,9S,11E)-8,9,16-trihydroxy-3,4-dimethyl-14-(methylamino)-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione, Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION | Authors: | Larsen, N.A, Bloudoff, K. | Deposit date: | 2016-02-02 | Release date: | 2017-05-03 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Mek1 adopts DFG-out conformation when bound to an analog of E6201. To Be Published
|
|