1GMY
 
 | | Cathepsin B complexed with dipeptidyl nitrile inhibitor | | Descriptor: | 2-AMINOETHANIMIDIC ACID, 3-METHYLPHENYLALANINE, CATHEPSIN B, ... | | Authors: | Greenspan, P.D, Clark, K.L, Tommasi, R.A, Cowen, S.D, McQuire, L.W, Farley, D.L, van Duzer, J.H, Goldberg, R.L, Zhou, H, Du, Z, Fitt, J.J, Coppa, D.E, Fang, Z, Macchia, W, Zhu, L, Capparelli, M.P, Goldstein, R, Wigg, A.M, Doughty, J.R, Bohacek, R.S, Knap, A.K. | | Deposit date: | 2001-09-25 | | Release date: | 2002-09-19 | | Last modified: | 2017-07-05 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Identification of Dipeptidyl Nitriles as Potent and Selective Inhibitors of Cathepsin B Through Structure-Based Drug Design
J.Med.Chem., 44, 2001
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6X5D
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6W4F
 | | NMR-driven structure of KRAS4B-GDP homodimer on a lipid bilayer nanodisc | | Descriptor: | 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, Apolipoprotein A-I, GTPase KRas, ... | | Authors: | Lee, K, Fang, Z, Enomoto, M, Gasmi-Seabrook, G.M, Zheng, L, Marshall, C.B, Ikura, M. | | Deposit date: | 2020-03-10 | | Release date: | 2020-04-29 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Two Distinct Structures of Membrane-Associated Homodimers of GTP- and GDP-Bound KRAS4B Revealed by Paramagnetic Relaxation Enhancement.
Angew.Chem.Int.Ed.Engl., 59, 2020
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6W4E
 | | NMR-driven structure of KRAS4B-GTP homodimer on a lipid bilayer nanodisc | | Descriptor: | 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE, Apolipoprotein A-I, ... | | Authors: | Lee, K, Fang, Z, Enomoto, M, Gasmi-Seabrook, G.M, Zheng, L, Marshall, C.B, Ikura, M. | | Deposit date: | 2020-03-10 | | Release date: | 2020-04-15 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Two Distinct Structures of Membrane-Associated Homodimers of GTP- and GDP-Bound KRAS4B Revealed by Paramagnetic Relaxation Enhancement.
Angew.Chem.Int.Ed.Engl., 59, 2020
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7KU4
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7KWK
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3HG8
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3IJK
 | | 5-OMe modified DNA 8mer | | Descriptor: | 5'-D(*GP*(UMS)P*GP*(T5O)P*AP*CP*AP*C)-3' | | Authors: | Sheng, J, Zhang, W, Hassan, A.E.A, Gan, J, Huang, Z. | | Deposit date: | 2009-08-04 | | Release date: | 2009-10-06 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Synthesis of Pyrimidine Modified Seleno-DNA as a Novel Approach to Antisense Candidate
Chemistryselect, 8, 2023
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3LTU
 | | 5-SeMe-dU containing DNA 8mer | | Descriptor: | 5'-D(*GP*(UMS)P*GP*(T5S)P*AP*CP*AP*C)-3' | | Authors: | Sheng, J, Hassan, A.E.A, Zhang, W, Gan, J, Huang, Z. | | Deposit date: | 2010-02-16 | | Release date: | 2010-03-09 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Synthesis of Pyrimidine Modified Seleno-DNA as a Novel Approach to Antisense Candidate
Chemistryselect, 8, 2023
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9IUM
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9IUK
 | | The structure of Candida albicans Cdr1 in apo state | | Descriptor: | Pip2(20:4/18:0), Pleiotropic ABC efflux transporter of multiple drugs CDR1 | | Authors: | Peng, Y, Sun, H, Yan, Z.F. | | Deposit date: | 2024-07-22 | | Release date: | 2024-09-18 | | Last modified: | 2024-11-13 | | Method: | ELECTRON MICROSCOPY (3.38 Å) | | Cite: | Cryo-EM structures of Candida albicans Cdr1 reveal azole-substrate recognition and inhibitor blocking mechanisms.
Nat Commun, 15, 2024
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9IUL
 | | The structure of Candida albicans Cdr1 in fluconazole-bound state | | Descriptor: | 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL, Pip2(20:4/18:0), Pleiotropic ABC efflux transporter of multiple drugs CDR1 | | Authors: | Peng, Y, Sun, H, Yan, Z.F. | | Deposit date: | 2024-07-23 | | Release date: | 2024-09-18 | | Last modified: | 2024-11-13 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Cryo-EM structures of Candida albicans Cdr1 reveal azole-substrate recognition and inhibitor blocking mechanisms.
Nat Commun, 15, 2024
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7RQT
 | | THE B-DNA DODECAMER With HIGH RESOLUTION | | Descriptor: | DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'), MAGNESIUM ION | | Authors: | Chen, C, Huang, Z. | | Deposit date: | 2021-08-08 | | Release date: | 2022-08-17 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | 2'-beta-Selenium Atom on Thymidine to Control beta-Form DNA Conformation and Large Crystal Formation
Cryst.Growth Des., 2022
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8DZI
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8DZH
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8CIJ
 | | CRYSTAL STRUCTURE OF HUMAN HPK1 (MAP4K1) COMPLEX WITH 2-[8-Amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-isoquinolin-3-ylamino]-6-isopropyl-5,6-dihydro-4H-1,6,8a-triaza-azulen-7-one | | Descriptor: | 2-[[8-azanyl-7-fluoranyl-6-(8-methyl-2,3-dihydro-1~{H}-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4~{H}-pyrazolo[1,5-d][1,4]diazepin-7-one, Mitogen-activated protein kinase kinase kinase kinase 1 | | Authors: | Musil, D, Toure, M. | | Deposit date: | 2023-02-09 | | Release date: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.821 Å) | | Cite: | Discovery of quinazoline HPK1 inhibitors with high cellular potency.
Bioorg.Med.Chem., 92, 2023
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8CDW
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5HQB
 | | A Glycoside Hydrolase Family 97 enzyme (E480Q) in complex with Panose from Pseudoalteromonas sp. strain K8 | | Descriptor: | Alpha-glucosidase, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Li, J, He, C, Xiao, Y. | | Deposit date: | 2016-01-21 | | Release date: | 2017-01-11 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structures of PspAG97A alpha-glucoside hydrolase reveal a novel mechanism for chloride induced activation.
J. Struct. Biol., 196, 2016
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5HQA
 | | A Glycoside Hydrolase Family 97 enzyme in complex with Acarbose from Pseudoalteromonas sp. strain K8 | | Descriptor: | 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, Alpha-glucosidase, CALCIUM ION, ... | | Authors: | Li, J, He, C, Xiao, Y. | | Deposit date: | 2016-01-21 | | Release date: | 2017-01-11 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.747 Å) | | Cite: | Structures of PspAG97A alpha-glucoside hydrolase reveal a novel mechanism for chloride induced activation.
J. Struct. Biol., 196, 2016
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5HQ4
 | | A Glycoside Hydrolase Family 97 enzyme from Pseudoalteromonas sp. strain K8 | | Descriptor: | Alpha-glucosidase, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Li, J, He, C, Xiao, Y. | | Deposit date: | 2016-01-21 | | Release date: | 2017-01-11 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.926 Å) | | Cite: | Structures of PspAG97A alpha-glucoside hydrolase reveal a novel mechanism for chloride induced activation.
J. Struct. Biol., 196, 2016
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8HBC
 | | Crystal structure of the CysR-CTLD3 fragment of human DEC205 | | Descriptor: | Lymphocyte antigen 75 | | Authors: | Kong, D, Yu, B, Hu, Z, Cheng, C, Cao, L, He, Y. | | Deposit date: | 2022-10-28 | | Release date: | 2023-11-01 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (3.35 Å) | | Cite: | Interaction of human dendritic cell receptor DEC205/CD205 with keratins.
J.Biol.Chem., 300, 2024
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7SVM
 | | DPP8 IN COMPLEX WITH LIGAND ICeD-2 | | Descriptor: | (2S)-2-amino-1-(1,3-dihydro-2H-isoindol-2-yl)-2-[(1r,4S)-4-(pyrrolidin-1-yl)cyclohexyl]ethan-1-one, Dipeptidyl peptidase 8, trimethylamine oxide | | Authors: | Lammens, A, Hollenstein, K, Klein, D.J. | | Deposit date: | 2021-11-19 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | A Phenotypic Screen Identifies Potent DPP9 Inhibitors Capable of Killing HIV-1 Infected Cells.
Acs Chem.Biol., 17, 2022
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7SVO
 | | DPP8 IN COMPLEX WITH LIGAND ICeD-1 | | Descriptor: | (2S,4S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-fluoropyrrolidine-2-carbonitrile, Dipeptidyl peptidase 8, trimethylamine oxide | | Authors: | Lammens, A, Hollenstein, K, Klein, D.J. | | Deposit date: | 2021-11-19 | | Release date: | 2022-10-05 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | A Phenotypic Screen Identifies Potent DPP9 Inhibitors Capable of Killing HIV-1 Infected Cells.
Acs Chem.Biol., 17, 2022
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7SVN
 | | DPP9 IN COMPLEX WITH LIGAND ICeD-1 | | Descriptor: | (2S,4S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-fluoropyrrolidine-2-carbonitrile, Dipeptidyl peptidase 9 | | Authors: | Lammens, A, Hollenstein, K, Klein, D.J. | | Deposit date: | 2021-11-19 | | Release date: | 2022-10-05 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | A Phenotypic Screen Identifies Potent DPP9 Inhibitors Capable of Killing HIV-1 Infected Cells.
Acs Chem.Biol., 17, 2022
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7SVL
 | | DPP9 IN COMPLEX WITH LIGAND ICeD-2 | | Descriptor: | (2S)-2-amino-1-(1,3-dihydro-2H-isoindol-2-yl)-2-[(1r,4S)-4-(pyrrolidin-1-yl)cyclohexyl]ethan-1-one, Dipeptidyl peptidase 9 | | Authors: | Lammens, A, Hollenstein, K, Klein, D.J. | | Deposit date: | 2021-11-19 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | A Phenotypic Screen Identifies Potent DPP9 Inhibitors Capable of Killing HIV-1 Infected Cells.
Acs Chem.Biol., 17, 2022
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