6OOK
 
 | | CTX-M-14 Beta Lactamase with Compound 3 | | 分子名称: | 3-(pyridin-2-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)benzamide, Beta-lactamase, PHOSPHATE ION | | 著者 | Kemp, M, Chen, Y. | | 登録日 | 2019-04-23 | | 公開日 | 2020-07-01 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | An Empirical Study of Amide-Heteroarene pi-Stacking Interactions Using Reversible Inhibitors of a Bacterial Serine Hydrolase.
Org Chem Front, 6, 2019
|
|
6O6G
 | | Co-crystal structure of Mcl1 with inhibitor | | 分子名称: | (3S)-5-(cyclobutylmethyl)-3-(2,4-dichlorophenyl)-2,3,4,5-tetrahydro-1,5-benzoxazepine-7-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | | 著者 | Huang, X. | | 登録日 | 2019-03-06 | | 公開日 | 2019-05-15 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | AMG 176, a Selective MCL1 Inhibitor, Is Effective in Hematologic Cancer Models Alone and in Combination with Established Therapies.
Cancer Discov, 8, 2018
|
|
5H2M
 | | A three dimensional movie of structural changes in bacteriorhodopsin: structure obtained 13.8 us after photoexcitation | | 分子名称: | 2,3-DI-PHYTANYL-GLYCEROL, Bacteriorhodopsin, DECANE, ... | | 著者 | Royant, A, Nango, E, Nakane, T, Tanaka, T, Arima, T, Neutze, R, Iwata, S. | | 登録日 | 2016-10-15 | | 公開日 | 2016-12-21 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | A three-dimensional movie of structural changes in bacteriorhodopsin
Science, 354, 2016
|
|
8A9T
 | | Tubulin-[1,2]oxazoloisoindole-1 complex | | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ... | | 著者 | Prota, A.E, Abel, A.-C, Steinmetz, M.O, Barraja, P, Montalbano, A, Spano, V. | | 登録日 | 2022-06-29 | | 公開日 | 2022-11-09 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.304 Å) | | 主引用文献 | Development of [1,2]oxazoloisoindoles tubulin polymerization inhibitors: Further chemical modifications and potential therapeutic effects against lymphomas.
Eur.J.Med.Chem., 243, 2022
|
|
6IBF
 | | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-417 | | 分子名称: | (4~{a}~{S},8~{a}~{R})-4-[4-methoxy-3-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one, 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | 著者 | Singh, A.K, Brown, D.G. | | 登録日 | 2018-11-29 | | 公開日 | 2019-12-18 | | 最終更新日 | 2024-05-15 | | 実験手法 | X-RAY DIFFRACTION (2.31 Å) | | 主引用文献 | hPDE4D2 structure with inhibitor NPD-417
To be published
|
|
8AJ3
 | | X-ray structure of lysozyme obtained upon reaction with [VIVO(malt)2] (Structure A) | | 分子名称: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 8,8,8,8-tetrakis($l^{1}-oxidanyl)-2-methyl-3,7,9-trioxa-8$l^{6}-vanadabicyclo[4.3.0]nona-1,5-diene, 8,8-bis($l^{1}-oxidanyl)-2,2'-dimethyl-8,8'-spirobi[3$l^{4},7,9-trioxa-8$l^{6}-vanadabicyclo[4.3.0]nona-1(6),2,4-triene], ... | | 著者 | Paolillo, M, Merlino, A, Ferraro, G. | | 登録日 | 2022-07-27 | | 公開日 | 2022-11-23 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.13 Å) | | 主引用文献 | Multiple and Variable Binding of Pharmacologically Active Bis(maltolato)oxidovanadium(IV) to Lysozyme.
Inorg.Chem., 61, 2022
|
|
7A8Q
 | | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-654 | | 分子名称: | 1,2-ETHANEDIOL, 2-cycloheptyl-5-[4-methoxy-3-[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]methoxy]phenyl]-4,4-dimethyl-pyrazolidin-3-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | 著者 | Singh, A.K, Blaazer, A.R, Zara, L, de Esch, I.J.P, Leurs, R, Brown, D.G. | | 登録日 | 2020-08-30 | | 公開日 | 2021-10-06 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.24 Å) | | 主引用文献 | hPDE4D2 structure with inhibitor NPD-654
To be published
|
|
5KA3
 | | Protein Tyrosine Phosphatase 1B YAYA (Y152A, Y153A) mutant in complex with TCS401, closed state | | 分子名称: | 2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDINE-3-CARBOXYLIC ACID, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | | 著者 | Choy, M.S, Peti, W, Page, R. | | 登録日 | 2016-06-01 | | 公開日 | 2017-03-08 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.141 Å) | | 主引用文献 | Conformational Rigidity and Protein Dynamics at Distinct Timescales Regulate PTP1B Activity and Allostery.
Mol. Cell, 65, 2017
|
|
7RBT
 | | cryo-EM structure of human Gastric inhibitory polypeptide receptor GIPR bound to tirzepatide | | 分子名称: | 2-fluoro-4-[(1R)-6-methoxy-1-methyl-2-{(1S)-1-[4-(propan-2-yl)phenyl]ethyl}-1,2,3,4-tetrahydroisoquinolin-5-yl]-6-[(2-methylpropyl)amino]phenol, Gastric inhibitory polypeptide receptor, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | 著者 | Sun, B, Kobilka, B.K, Sloop, K.W, Feng, D, Kobilka, T.S. | | 登録日 | 2021-07-06 | | 公開日 | 2022-04-13 | | 実験手法 | ELECTRON MICROSCOPY (3.08 Å) | | 主引用文献 | Structural determinants of dual incretin receptor agonism by tirzepatide.
Proc.Natl.Acad.Sci.USA, 119, 2022
|
|
5KAH
 | | Crystal structure of a dioxygenase in the Crotonase superfamily in P21, V425T mutant | | 分子名称: | (3,5-dihydroxyphenyl)acetyl-CoA 1,2-dioxygenase, [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXY-3-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL (3R)-4-({3-[(2-{[(3,5-DIHYDROXYPHENYL)ACETYL]AMINO}ETHYL)AMINO]-3-OXOPROPYL}AMINO)-3-HYDROXY-2,2-DIMETHYL-4-OXOBUTYL DIHYDROGEN DIPHOSPHATE | | 著者 | Li, K, Fielding, E.N, Condurso, H.L, Bruner, S.D. | | 登録日 | 2016-06-01 | | 公開日 | 2017-06-21 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.779 Å) | | 主引用文献 | Probing the structural basis of oxygen binding in a cofactor-independent dioxygenase.
Acta Crystallogr D Struct Biol, 73, 2017
|
|
8QN3
 | | OPR3 wildtype in complex with NADH4 | | 分子名称: | 1,4,5,6-Tetrahydronicotinamide adenine dinucleotide, 12-oxophytodienoate reductase 3, FLAVIN MONONUCLEOTIDE, ... | | 著者 | Bijelic, A, Macheroux, P, Keschbaumer, B. | | 登録日 | 2023-09-25 | | 公開日 | 2024-01-17 | | 最終更新日 | 2024-04-10 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Loop 6 and the beta-hairpin flap are structural hotspots that determine cofactor specificity in the FMN-dependent family of ene-reductases.
Febs J., 291, 2024
|
|
8AGB
 | | Structure of yeast oligosaccharylransferase complex with lipid-linked oligosaccharide bound | | 分子名称: | 1-PALMITOYL-2-LINOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Ramirez, A.S, de Capitani, M, Pesciullesi, G, Kowal, J, Bloch, J.S, Irobalieva, R.N, Aebi, M, Reymond, J.L, Locher, K.P. | | 登録日 | 2022-07-19 | | 公開日 | 2022-12-07 | | 最終更新日 | 2023-10-18 | | 実験手法 | ELECTRON MICROSCOPY (3 Å) | | 主引用文献 | Molecular basis for glycan recognition and reaction priming of eukaryotic oligosaccharyltransferase.
Nat Commun, 13, 2022
|
|
6XER
 | | Tubulin-RB3_SLD in complex with colchicine | | 分子名称: | GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | 著者 | White, S.W, Yun, M. | | 登録日 | 2020-06-13 | | 公開日 | 2021-08-25 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Design, Synthesis, and Biological Evaluation of Stable Colchicine-Binding Site Tubulin Inhibitors 6-Aryl-2-benzoyl-pyridines as Potential Anticancer Agents.
J.Med.Chem., 64, 2021
|
|
7M1Q
 | | Human ABCA4 structure in complex with N-ret-PE | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, MAGNESIUM ION, Retinal-specific phospholipid-transporting ATPase ABCA4, ... | | 著者 | Scortecci, J.F, Van Petegem, F, Molday, R.S. | | 登録日 | 2021-03-14 | | 公開日 | 2021-09-08 | | 最終更新日 | 2021-10-20 | | 実験手法 | ELECTRON MICROSCOPY (2.92 Å) | | 主引用文献 | Cryo-EM structures of the ABCA4 importer reveal mechanisms underlying substrate binding and Stargardt disease.
Nat Commun, 12, 2021
|
|
5JOH
 | | CRYSTAL STRUCTURE OF CSN5(2-257) IN COMPLEX WITH CNS5i-1b | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2'-chloro-6-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl][1,1'-biphenyl]-3-carbonitrile, COP9 signalosome complex subunit 5, ... | | 著者 | Renatus, M, Wiesmann, C. | | 登録日 | 2016-05-02 | | 公開日 | 2016-11-02 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | | 主引用文献 | Targeted inhibition of the COP9 signalosome for treatment of cancer.
Nat Commun, 7, 2016
|
|
8DNJ
 | | Crystal structure of human KRAS G12C covalently bound with AstraZeneca WO2020/178282A1 compound 76 | | 分子名称: | 1-[(5S,9P,12aR)-9-(2-chloro-6-hydroxyphenyl)-8-ethynyl-10-fluoro-3,4,12,12a-tetrahydro-6H-pyrazino[2,1-c][1,4]benzoxazepin-2(1H)-yl]propan-1-one, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | | 著者 | Mohr, C. | | 登録日 | 2022-07-11 | | 公開日 | 2022-08-17 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.81 Å) | | 主引用文献 | Modeling receptor flexibility in the structure-based design of KRAS G12C inhibitors.
J.Comput.Aided Mol.Des., 36, 2022
|
|
2M5R
 | |
6OOJ
 | | CTX-M-14 Beta Lactamase with Compound 14 | | 分子名称: | 3-(1H-pyrazol-1-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)benzamide, Beta-lactamase | | 著者 | Kemp, M, Chen, Y. | | 登録日 | 2019-04-23 | | 公開日 | 2020-07-01 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | An Empirical Study of Amide-Heteroarene pi-Stacking Interactions Using Reversible Inhibitors of a Bacterial Serine Hydrolase.
Org Chem Front, 6, 2019
|
|
5KA1
 | | Protein Tyrosine Phosphatase 1B Delta helix 7 mutant in complex with TCS401, closed state | | 分子名称: | 2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDINE-3-CARBOXYLIC ACID, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | | 著者 | Choy, M.S, Peti, W, Page, R. | | 登録日 | 2016-06-01 | | 公開日 | 2017-03-01 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | | 主引用文献 | Conformational Rigidity and Protein Dynamics at Distinct Timescales Regulate PTP1B Activity and Allostery.
Mol. Cell, 65, 2017
|
|
4G2O
 | |
3D3P
 | |
5KAG
 | | Crystal structure of a dioxygenase in the Crotonase superfamily in P21 | | 分子名称: | (3,5-dihydroxyphenyl)acetyl-CoA 1,2-dioxygenase, OXYGEN MOLECULE, [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXY-3-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL (3R)-4-({3-[(2-{[(3,5-DIHYDROXYPHENYL)ACETYL]AMINO}ETHYL)AMINO]-3-OXOPROPYL}AMINO)-3-HYDROXY-2,2-DIMETHYL-4-OXOBUTYL DIHYDROGEN DIPHOSPHATE | | 著者 | Li, K, Fielding, E.N, Condurso, H.L, Bruner, S.D. | | 登録日 | 2016-06-01 | | 公開日 | 2017-06-21 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.456 Å) | | 主引用文献 | Probing the structural basis of oxygen binding in a cofactor-independent dioxygenase.
Acta Crystallogr D Struct Biol, 73, 2017
|
|
7MSB
 | | Structure of EED bound to EEDi-4259 | | 分子名称: | (9aM,12aS)-12-{[(5-fluoro-1-benzofuran-4-yl)methyl]amino}-7-(trifluoromethyl)-4,5-dihydro-3H-2,4,11,12a-tetraazabenzo[4,5]cycloocta[1,2,3-cd]inden-3-one, Polycomb protein EED | | 著者 | Petrunak, E, Stuckey, J. | | 登録日 | 2021-05-11 | | 公開日 | 2021-10-20 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Discovery of EEDi-5273 as an Exceptionally Potent and Orally Efficacious EED Inhibitor Capable of Achieving Complete and Persistent Tumor Regression.
J.Med.Chem., 64, 2021
|
|
2J7C
 | | Beta-glucosidase from Thermotoga maritima in complex with phenylaminomethyl-derived glucoimidazole | | 分子名称: | (5R,6R,7S,8S)-3-(ANILINOMETHYL)-5,6,7,8-TETRAHYDRO-5-(HYDROXYMETHYL)-IMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL, ACETATE ION, BETA-GLUCOSIDASE A, ... | | 著者 | Gloster, T.M, Zechel, D, Vasella, A, Davies, G.J. | | 登録日 | 2006-10-06 | | 公開日 | 2006-10-17 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (2.09 Å) | | 主引用文献 | Glycosidase Inhibition: An Assessment of the Binding of 18 Putative Transition-State Mimics.
J.Am.Chem.Soc., 129, 2007
|
|
1ICE
 | | STRUCTURE AND MECHANISM OF INTERLEUKIN-1BETA CONVERTING ENZYME | | 分子名称: | INTERLEUKIN-1 BETA CONVERTING ENZYME, TETRAPEPTIDE ALDEHYDE | | 著者 | Wilson, K.P, Griffith, J.P, Kim, E.E, Navia, M.A. | | 登録日 | 1994-09-29 | | 公開日 | 1995-07-28 | | 最終更新日 | 2024-06-05 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Structure and mechanism of interleukin-1 beta converting enzyme.
Nature, 370, 1994
|
|
