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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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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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: | 2023-10-18 | | 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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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: | 2023-10-18 | | 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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8DZI
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8DZH
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8I30
 | | Crystal structure of the SARS-CoV-2 main protease in complex with 32j | | Descriptor: | (2~{R})-1-[4,4-bis(fluoranyl)cyclohexyl]carbonyl-4,4-bis(fluoranyl)-~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]pyrrolidine-2-carboxamide, 3C-like proteinase nsp5, CHLORIDE ION | | Authors: | Zeng, R, Huang, C, Xie, L.W, Wang, K, Liu, Y.Z, Yang, S.Y, Lei, J. | | Deposit date: | 2023-01-16 | | Release date: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery and structure-activity relationship studies of novel alpha-ketoamide derivatives targeting the SARS-CoV-2 main protease.
Eur.J.Med.Chem., 259, 2023
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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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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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5HQC
 | | A Glycoside Hydrolase Family 97 enzyme R171K variant from Pseudoalteromonas sp. strain K8 | | Descriptor: | CALCIUM ION, CHLORIDE ION, FORMIC ACID, ... | | 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 (2.001 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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7R60
 | | BTK in complex with 18A | | Descriptor: | 2-(4-phenoxyphenoxy)-5-[(3R)-1-(prop-2-enoyl)piperidin-3-yl]pyridine-3-carboxamide, Tyrosine-protein kinase BTK | | Authors: | Gardberg, A. | | Deposit date: | 2021-06-22 | | Release date: | 2021-10-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Discovery of Covalent Bruton's Tyrosine Kinase Inhibitors with Decreased CYP2C8 Inhibitory Activity.
Chemmedchem, 16, 2021
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7R61
 | | BTK in complex with 25A | | Descriptor: | 5-{(3S)-1-[(Z)-iminomethyl]piperidin-3-yl}-2-(4-phenoxyphenoxy)pyridine-3-carboxamide, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK | | Authors: | Gardberg, A. | | Deposit date: | 2021-06-22 | | Release date: | 2021-10-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Discovery of Covalent Bruton's Tyrosine Kinase Inhibitors with Decreased CYP2C8 Inhibitory Activity.
Chemmedchem, 16, 2021
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3FUR
 | | Crystal Structure of PPARg in complex with INT131 | | Descriptor: | 2,4-dichloro-N-[3,5-dichloro-4-(quinolin-3-yloxy)phenyl]benzenesulfonamide, CHLORIDE ION, Nuclear receptor coactivator 1, ... | | Authors: | Wang, Z, Liu, J, Walker, N. | | Deposit date: | 2009-01-14 | | Release date: | 2009-06-09 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | INT131: a selective modulator of PPAR gamma.
J.Mol.Biol., 386, 2009
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