7UP2
 
 | | NDM1-inhibitor co-structure | | Descriptor: | (2M)-4'-methyl-2-(2H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide, Beta-lactamase VIM-1, ZINC ION | | Authors: | Scapin, G, Fischmann, T.O. | | Deposit date: | 2022-04-14 | | Release date: | 2023-03-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.13 Å) | | Cite: | Rapid Evolution of a Fragment-like Molecule to Pan-Metallo-Beta-Lactamase Inhibitors: Initial Leads toward Clinical Candidates.
J.Med.Chem., 65, 2022
|
|
7UP1
 | | NDM1-inhibitor co-structure | | Descriptor: | (2M)-4'-methyl-2-(2H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide, CADMIUM ION, Metallo beta-lactamase, ... | | Authors: | Scapin, G, Fischmann, T.O. | | Deposit date: | 2022-04-14 | | Release date: | 2023-03-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.11 Å) | | Cite: | Rapid Evolution of a Fragment-like Molecule to Pan-Metallo-Beta-Lactamase Inhibitors: Initial Leads toward Clinical Candidates.
J.Med.Chem., 65, 2022
|
|
7UP3
 | | NDM1-inhibitor co-structure | | Descriptor: | (3P)-4-[4-(hydroxymethyl)phenyl]-3-(2H-tetrazol-5-yl)pyridine-2-sulfonamide, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CADMIUM ION, ... | | Authors: | Scapin, G, Fischmann, T.O. | | Deposit date: | 2022-04-14 | | Release date: | 2023-03-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Rapid Evolution of a Fragment-like Molecule to Pan-Metallo-Beta-Lactamase Inhibitors: Initial Leads toward Clinical Candidates.
J.Med.Chem., 65, 2022
|
|
7UOX
 | | NDM1-inhibitor co-structure | | Descriptor: | (2M)-4'-(hydroxymethyl)-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-ol, ACETATE ION, CADMIUM ION, ... | | Authors: | Scapin, G, Fischmann, T.O. | | Deposit date: | 2022-04-14 | | Release date: | 2023-03-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (0.99 Å) | | Cite: | Rapid Evolution of a Fragment-like Molecule to Pan-Metallo-Beta-Lactamase Inhibitors: Initial Leads toward Clinical Candidates.
J.Med.Chem., 65, 2022
|
|
7UOY
 | | NDM1-inhibitor co-structure | | Descriptor: | (6P)-4-amino-6-(2H-tetrazol-5-yl)benzene-1,3-disulfonamide, CADMIUM ION, Metallo beta-lactamase, ... | | Authors: | Scapin, G, Fischmann, T.O. | | Deposit date: | 2022-04-14 | | Release date: | 2023-03-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Rapid Evolution of a Fragment-like Molecule to Pan-Metallo-Beta-Lactamase Inhibitors: Initial Leads toward Clinical Candidates.
J.Med.Chem., 65, 2022
|
|
5HMI
 | | HDM2 in complex with a 3,3-Disubstituted Piperidine | | Descriptor: | E3 ubiquitin-protein ligase Mdm2, SULFATE ION, {4-[2-(2-hydroxyethoxy)phenyl]piperazin-1-yl}[(2R,3S)-2-propyl-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}-3-{[5-(trifluoromethyl)thiophen-3-yl]oxy}piperidin-3-yl]methanone | | Authors: | Scapin, G. | | Deposit date: | 2016-01-16 | | Release date: | 2016-04-06 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Discovery of Novel 3,3-Disubstituted Piperidines as Orally Bioavailable, Potent, and Efficacious HDM2-p53 Inhibitors.
Acs Med.Chem.Lett., 7, 2016
|
|
5HMH
 | | HDM2 in complex with a 3,3-Disubstituted Piperidine | | Descriptor: | 4-[2-(4-{[(2R,3S)-2-propyl-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}-3-{[5-(trifluoromethyl)thiophen-3-yl]oxy}piperidin-3-yl]carbonyl}piperazin-1-yl)phenoxy]butanoic acid, E3 ubiquitin-protein ligase Mdm2, SULFATE ION | | Authors: | Scapin, G. | | Deposit date: | 2016-01-16 | | Release date: | 2016-04-06 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Discovery of Novel 3,3-Disubstituted Piperidines as Orally Bioavailable, Potent, and Efficacious HDM2-p53 Inhibitors.
Acs Med.Chem.Lett., 7, 2016
|
|
7MHC
 | | Structure of human STING in complex with MK-1454 | | Descriptor: | (2R,5R,7R,8S,10R,12aR,14R,15S,15aR,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-14-(6-amino-9H-purin-9-yl)-15,16-difluoro-2,10-bis(sulfanyl)octahydro-2H,10H,12H-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione, Stimulator of interferon genes protein | | Authors: | Lesburg, C.A. | | Deposit date: | 2021-04-15 | | Release date: | 2022-04-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | A kinase-cGAS cascade to synthesize a therapeutic STING activator.
Nature, 603, 2022
|
|
9BDU
 | | NF-kappaB RelA homo-dimer bound to AT-centric kappaB DNA | | Descriptor: | DNA (5'-D(P*AP*CP*TP*GP*GP*GP*AP*AP*AP*TP*TP*CP*CP*AP*GP*TP*GP*AP*T)-3'), DNA (5'-D(P*AP*TP*CP*AP*CP*TP*GP*GP*AP*AP*TP*TP*TP*CP*CP*CP*AP*GP*T)-3'), SULFATE ION, ... | | Authors: | Biswas, T, Huang, D, Ghosh, G. | | Deposit date: | 2024-04-12 | | Release date: | 2024-04-24 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Transient interactions modulate the affinity of NF-kappa B transcription factors for DNA.
Proc.Natl.Acad.Sci.USA, 121, 2024
|
|
9BDV
 | | NF-kappaB RelA homo-dimer bound to TA-centric kappaB DNA | | Descriptor: | DNA (5'-D(*AP*TP*CP*AP*CP*TP*GP*GP*AP*AP*AP*TP*TP*CP*CP*CP*AP*GP*T)-3'), DNA (5'-D(P*AP*CP*TP*GP*GP*GP*AP*AP*TP*TP*TP*CP*CP*AP*GP*TP*GP*AP*T)-3'), SULFATE ION, ... | | Authors: | Biswas, T, Shahabi, S, Tsodikov, O.V. | | Deposit date: | 2024-04-12 | | Release date: | 2024-04-24 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Transient interactions modulate the affinity of NF-kappa B transcription factors for DNA.
Proc.Natl.Acad.Sci.USA, 121, 2024
|
|
9BDW
 | | NF-kappaB RelA homo-dimer bound to GC-centric kappaB DNA | | Descriptor: | DNA (5'-D(P*AP*CP*TP*GP*GP*GP*AP*AP*GP*TP*TP*CP*CP*AP*GP*TP*GP*AP*T)-3'), DNA (5'-D(P*AP*TP*CP*AP*CP*TP*GP*GP*AP*AP*CP*TP*TP*CP*CP*CP*AP*GP*T)-3'), SULFATE ION, ... | | Authors: | Biswas, T, Shahabi, S, Tsodikov, O.V, Huang, D, Ghosh, G. | | Deposit date: | 2024-04-12 | | Release date: | 2024-04-24 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Transient interactions modulate the affinity of NF-kappa B transcription factors for DNA.
Proc.Natl.Acad.Sci.USA, 121, 2024
|
|
9BDX
 | | NF-kappaB RelA homo-dimer bound to CG-centric kappaB DNA | | Descriptor: | DNA (5'-D(*AP*TP*CP*AP*CP*TP*GP*GP*AP*AP*GP*TP*TP*CP*CP*CP*AP*GP*T)-3'), DNA (5'-D(P*AP*CP*TP*GP*GP*GP*AP*AP*CP*TP*TP*CP*CP*AP*GP*TP*GP*AP*T)-3'), Transcription factor p65 | | Authors: | Biswas, T, Shahabi, S, Tsodikov, O.V, Ghosh, G. | | Deposit date: | 2024-04-12 | | Release date: | 2024-04-24 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (3.6 Å) | | Cite: | Transient interactions modulate the affinity of NF-kappa B transcription factors for DNA.
Proc.Natl.Acad.Sci.USA, 121, 2024
|
|
8IW5
 | | Crystal structure of liprin-beta H2H3 dimer | | Descriptor: | CALCIUM ION, Liprin-beta-1 | | Authors: | Zhang, J, Chen, S, Wei, Z. | | Deposit date: | 2023-03-29 | | Release date: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | KANK1 shapes focal adhesions by orchestrating protein binding, mechanical force sensing, and phase separation.
Cell Rep, 42, 2023
|
|
8IVZ
 | | Crystal structure of talin R7 in complex with KANK1 KN motif | | Descriptor: | KN motif and ankyrin repeat domains 1, Talin-1 | | Authors: | Xu, Y, Li, K, Wei, Z, Cong, Y. | | Deposit date: | 2023-03-29 | | Release date: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | KANK1 shapes focal adhesions by orchestrating protein binding, mechanical force sensing, and phase separation.
Cell Rep, 42, 2023
|
|
8IW0
 | | Crystal structure of the KANK1/liprin-beta1 complex | | Descriptor: | Liprin-beta-1,KN motif and ankyrin repeat domain-containing protein 1 | | Authors: | Zhang, J, Chen, S, Wei, Z, Yu, C. | | Deposit date: | 2023-03-29 | | Release date: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | KANK1 shapes focal adhesions by orchestrating protein binding, mechanical force sensing, and phase separation.
Cell Rep, 42, 2023
|
|
2R2M
 | | 2-(2-Chloro-6-Fluorophenyl)Acetamides as Potent Thrombin Inhibitors | | Descriptor: | Hirudin-3A, N-[2-({[amino(imino)methyl]amino}oxy)ethyl]-2-{6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl}acetamide, Thrombin heavy chain, ... | | Authors: | Spurlino, J. | | Deposit date: | 2007-08-27 | | Release date: | 2008-08-26 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | 2-(2-Chloro-6-Fluorophenyl)Acetamides as Potent Thrombin Inhibitors
Bioorg.Med.Chem.Lett., 17, 2007
|
|
5C45
 | | Selective Small Molecule Inhibition of the FMN Riboswitch | | Descriptor: | (6M)-2-[(3S)-1-{[2-(methylamino)pyrimidin-5-yl]methyl}piperidin-3-yl]-6-(thiophen-2-yl)pyrimidin-4-ol, FMN Riboswitch, MAGNESIUM ION, ... | | Authors: | Fischmann, T.O. | | Deposit date: | 2015-06-17 | | Release date: | 2015-10-07 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.93 Å) | | Cite: | Selective small-molecule inhibition of an RNA structural element.
Nature, 526, 2015
|
|
3LOX
 | | HCV NS3-4a protease domain with a ketoamide inhibitor derivative of Boceprevir bound | | Descriptor: | (1R,2S,5S)-N-[(2S,3R)-4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl]-6,6-dimethyl-3-{3-methyl-N-[(1-methylcyclohexyl)c arbamoyl]-L-valyl}-3-azabicyclo[3.1.0]hexane-2-carboxamide, BETA-MERCAPTOETHANOL, HCV NS3 Protease, ... | | Authors: | Prongay, A.J. | | Deposit date: | 2010-02-04 | | Release date: | 2011-02-23 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | The introduction of P4 substituted 1-methylcyclohexyl groups into Boceprevir: a change in direction in the search for a second generation HCV NS3 protease inhibitor.
Bioorg.Med.Chem.Lett., 20, 2010
|
|
7NA3
 | | HDM2 in complex with compound 62 | | Descriptor: | 3-[4-(5-chloropyridin-3-yl)-2-[(2S)-1-methoxypropan-2-yl]-3-{(1R)-1-[(1r,4R)-4-methylcyclohexyl]ethyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one, Isoform 11 of E3 ubiquitin-protein ligase Mdm2, SULFATE ION | | Authors: | Scapin, G. | | Deposit date: | 2021-06-19 | | Release date: | 2021-11-10 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Discovery of MK-4688 : an Efficient Inhibitor of the HDM2-p53 Protein-Protein Interaction.
J.Med.Chem., 64, 2021
|
|
7NA2
 | | HDM2 in complex with compound 56 | | Descriptor: | 3-[4-(5-chloropyridin-3-yl)-2-[(4aR,7aR)-hexahydrocyclopenta[b][1,4]oxazin-4(4aH)-yl]-3-{[(1r,4R)-4-methylcyclohexyl]methyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one, Isoform 11 of E3 ubiquitin-protein ligase Mdm2 | | Authors: | Scapin, G. | | Deposit date: | 2021-06-19 | | Release date: | 2021-11-10 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Discovery of MK-4688 : an Efficient Inhibitor of the HDM2-p53 Protein-Protein Interaction.
J.Med.Chem., 64, 2021
|
|
7NA4
 | | HDM2 in complex with compound 63 | | Descriptor: | 3-[4-(5-chloropyridin-3-yl)-2-[(R)-cyclopropyl(ethoxy)methyl]-3-{(1R)-1-[(1r,4R)-4-methylcyclohexyl]ethyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one, CHLORIDE ION, GLYCEROL, ... | | Authors: | Scapin, G. | | Deposit date: | 2021-06-19 | | Release date: | 2021-11-10 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Discovery of MK-4688 : an Efficient Inhibitor of the HDM2-p53 Protein-Protein Interaction.
J.Med.Chem., 64, 2021
|
|
7NA1
 | | HDM2 in complex with compound 2 | | Descriptor: | 8-(1-benzothiophen-5-yl)-7-[(4-chlorophenyl)methyl]-6-{[(1R)-1-cyclopropylethyl]amino}-7H-purine-2-carboxylic acid, CITRIC ACID, E3 ubiquitin-protein ligase Mdm2, ... | | Authors: | Scapin, G. | | Deposit date: | 2021-06-19 | | Release date: | 2021-11-10 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of MK-4688 : an Efficient Inhibitor of the HDM2-p53 Protein-Protein Interaction.
J.Med.Chem., 64, 2021
|
|
5WTA
 | | Crystal Structure of Staphylococcus aureus SdrE apo form | | Descriptor: | Serine-aspartate repeat-containing protein E | | Authors: | Wu, M, Zhang, Y, Hang, T, Wang, C, Yang, Y, Zang, J, Zhang, M, Zhang, X. | | Deposit date: | 2016-12-10 | | Release date: | 2017-07-19 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Staphylococcus aureus SdrE captures complement factor H's C-terminus via a novel 'close, dock, lock and latch' mechanism for complement evasion
Biochem. J., 474, 2017
|
|
5WTB
 | | Complex Structure of Staphylococcus aureus SdrE with human complement factor H | | Descriptor: | Peptide from Complement factor H, Serine-aspartate repeat-containing protein E | | Authors: | Wu, M, Zhang, Y, Hang, T, Wang, C, Yang, Y, Zang, J, Zhang, M, Zhang, X. | | Deposit date: | 2016-12-10 | | Release date: | 2017-07-19 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Staphylococcus aureus SdrE captures complement factor H's C-terminus via a novel 'close, dock, lock and latch' mechanism for complement evasion
Biochem. J., 474, 2017
|
|
7YF2
 | |
