8FDV
 
 | | LSD1-CoREST in complex N-formyl FAD and SNAG peptide | | Descriptor: | Lysine-specific histone demethylase 1A, REST corepressor 1, Zinc finger protein SNAI1, ... | | Authors: | Caroli, J, Mattevi, A. | | Deposit date: | 2022-12-05 | | Release date: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Distal drug resistance mutations promote covalent inhibitor-adduct Grob fragmentation in LSD1
to be published
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8FJ7
 | | LSD1-CoREST in complex with T108 and SNAG peptide | | Descriptor: | Lysine-specific histone demethylase 1A, REST corepressor 1, Zinc finger protein SNAI1, ... | | Authors: | Caroli, J, Mattevi, A. | | Deposit date: | 2022-12-19 | | Release date: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Distal drug resistance mutations promote covalent inhibitor-adduct Grob fragmentation in LSD1
to be published
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8FQJ
 | | LSD1-CoREST in complex with T14, short soaking | | Descriptor: | Lysine-specific histone demethylase 1A, REST corepressor 1, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3R,4R)-2,3,4-trihydroxy-5-[(1R,3S,3aS,13R)-1-hydroxy-10,11-dimethyl-3-{4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl}-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]pentyl dihydrogen diphosphate | | Authors: | Caroli, J, Mattevi, A. | | Deposit date: | 2023-01-06 | | Release date: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Distal drug resistance mutations promote covalent inhibitor-adduct Grob fragmentation in LSD1
To be published
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8UK5
 | | Crystal structure of the bromodomain of human ATAD2B in complex with histone H4S1(ph)K5ac | | Descriptor: | ATPase family AAA domain-containing protein 2B, Histone H4S1(ph)K5ac | | Authors: | Montgomery, C, Phillips, M, Nix, J.C, Glass, K.C. | | Deposit date: | 2023-10-12 | | Release date: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Impact of Combinatorial Histone Modifications on Acetyllysine Recognition by the ATAD2 and ATAD2B Bromodomains.
J.Med.Chem., 67, 2024
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8FJ4
 | | LSD1-CoREST in complex with T108, short soaking | | Descriptor: | 3-[(1R,2S)-2-(cyclobutylamino)cyclopropyl]-N-phenylbenzamide, Lysine-specific histone demethylase 1A, REST corepressor 1, ... | | Authors: | Caroli, J, Mattevi, A. | | Deposit date: | 2022-12-19 | | Release date: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (2.76 Å) | | Cite: | Distal drug resistance mutations promote covalent inhibitor-adduct Grob fragmentation in LSD1
to be published
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8FJ6
 | | LSD1-CoREST in complex with T108, long soaking | | Descriptor: | Lysine-specific histone demethylase 1A, REST corepressor 1, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-[7,8-dimethyl-2,4-dioxo-5-{3-[3-(phenylcarbamoyl)phenyl]propanoyl}-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate | | Authors: | Caroli, J, Mattevi, A. | | Deposit date: | 2022-12-19 | | Release date: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (2.63 Å) | | Cite: | Distal drug resistance mutations promote covalent inhibitor-adduct Grob fragmentation in LSD1
to be published
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8UHL
 | | ATAD2B bromodomain in complex with histone H4 acetylated at lysine 12 | | Descriptor: | ATPase family AAA domain-containing protein 2B, Histone H4 | | Authors: | Phillips, M, Montgomery, C, Nix, J.C, Glass, K.C. | | Deposit date: | 2023-10-09 | | Release date: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Impact of Combinatorial Histone Modifications on Acetyllysine Recognition by the ATAD2 and ATAD2B Bromodomains.
J.Med.Chem., 67, 2024
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8FRV
 | | LSD1-CoREST in complex with T17, short soaking | | Descriptor: | Lysine-specific histone demethylase 1A, REST corepressor 1, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-[(1R,3S,3aS,13R)-3-[3-(dimethylcarbamoyl)phenyl]-1-hydroxy-10,11-dimethyl-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name) | | Authors: | Caroli, J, Mattevi, A. | | Deposit date: | 2023-01-09 | | Release date: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (2.72 Å) | | Cite: | Distal drug resistance mutations promote covalent inhibitor-adduct Grob fragmentation in LSD1
To be published
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8FRQ
 | | LSD1-CoREST in complex with T14, long soaking | | Descriptor: | Lysine-specific histone demethylase 1A, REST corepressor 1, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-[(4aS)-7,8-dimethyl-5-(3-{4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl}propanoyl)-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name) | | Authors: | Caroli, J, Mattevi, A. | | Deposit date: | 2023-01-08 | | Release date: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (2.89 Å) | | Cite: | Distal drug resistance mutations promote covalent inhibitor-adduct Grob fragmentation in LSD1
to be published
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8FRI
 | | LSD1-CoREST in complex with AW4, short soaking | | Descriptor: | Lysine-specific histone demethylase 1A, REST corepressor 1, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(1R,3S,3aS,13R)-1-hydroxy-10,11-dimethyl-4,6-dioxo-3-([1~1~,2~1~:2~3~,3~1~-terphenyl]-1~4~-yl)-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]pentyl dihydrogen diphosphate (non-preferred name) | | Authors: | Caroli, J, Mattevi, A. | | Deposit date: | 2023-01-07 | | Release date: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Distal drug resistance mutations promote covalent inhibitor-adduct Grob fragmentation in LSD1
To Be Published
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8FSK
 | | LSD1-CoREST in complex with T18, short soaking | | Descriptor: | Lysine-specific histone demethylase 1A, REST corepressor 1, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-[(1R,3S,3aS,13R)-3-(3-benzamidophenyl)-1-hydroxy-10,11-dimethyl-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name) | | Authors: | Caroli, J, Mattevi, A. | | Deposit date: | 2023-01-10 | | Release date: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (3.13 Å) | | Cite: | Distal drug resistance mutations promote covalent inhibitor-adduct Grob fragmentation in LSD1
To Be Published
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8H9H
 | | Crystal structure of ZBTB7A in complex with GACCC-containing sequence | | Descriptor: | DNA (5'-D(*TP*AP*AP*GP*GP*AP*CP*CP*CP*AP*GP*AP*T)-3'), DNA (5'-D(P*AP*AP*TP*CP*TP*GP*GP*GP*TP*CP*CP*TP*T)-3'), ZINC ION, ... | | Authors: | Yang, Y. | | Deposit date: | 2022-10-25 | | Release date: | 2023-04-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | ZBTB7A regulates primed-to-naive transition of pluripotent stem cells via recognition of the PNT-associated sequence by zinc fingers 1-2 and recognition of gamma-globin -200 gene element by zinc fingers 1-4.
Febs J., 290, 2023
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6M6X
 | | Oridonin in complex with CRM1#-Ran-RanBP1 | | Descriptor: | (1beta,6beta,7beta,8alpha,9beta,10alpha,13alpha,14R,16beta)-1,6,7,14-tetrahydroxy-7,20-epoxykauran-15-one, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Sun, Q, Lei, Y. | | Deposit date: | 2020-03-16 | | Release date: | 2021-03-17 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.88 Å) | | Cite: | Novel Mechanistic Observations and NES-Binding Groove Features Revealed by the CRM1 Inhibitors Plumbagin and Oridonin.
J.Nat.Prod., 84, 2021
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2JY8
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6LQ9
 | | S109 in complex with CRM1-Ran-RanBP1 | | Descriptor: | (3~{R},4~{S})-1-[[6-chloranyl-5-(trifluoromethyl)pyridin-2-yl]amino]-3,4-dimethyl-pyrrolidine-2,5-dione, CHLORIDE ION, Exportin-1, ... | | Authors: | Sun, Q, Lei, Y. | | Deposit date: | 2020-01-13 | | Release date: | 2021-06-23 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure-Guided Design of the First Noncovalent Small-Molecule Inhibitor of CRM1.
J.Med.Chem., 64, 2021
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2JVN
 | | Domain C of human PARP-1 | | Descriptor: | Poly [ADP-ribose] polymerase 1, ZINC ION | | Authors: | Hoffman, D, Tao, Z, Liu, H. | | Deposit date: | 2007-09-24 | | Release date: | 2008-05-13 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Domain C of human poly(ADP-ribose) polymerase-1 is important for enzyme activity and contains a novel zinc-ribbon motif.
Biochemistry, 47, 2008
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6M60
 | | Plumbagin in complex with CRM1#-Ran-RanBP1 | | Descriptor: | (2~{R})-2-methyl-5-oxidanyl-2,3-dihydronaphthalene-1,4-dione, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Sun, Q, Lei, Y. | | Deposit date: | 2020-03-12 | | Release date: | 2021-06-09 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Novel Mechanistic Observations and NES-Binding Groove Features Revealed by the CRM1 Inhibitors Plumbagin and Oridonin.
J.Nat.Prod., 84, 2021
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6MH7
 | | Crystal structure of the first bromodomain of human BRD4 in complex with SKT-68, a 1,4,5-trisubstituted imidazole analogue | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, DIMETHYL SULFOXIDE, ... | | Authors: | Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2018-09-17 | | Release date: | 2019-08-07 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Molecular Basis for the N-Terminal Bromodomain-and-Extra-Terminal-Family Selectivity of a Dual Kinase-Bromodomain Inhibitor.
J.Med.Chem., 61, 2018
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8UVO
 | | Human p97/VCP R155H mutant structure with a triazole inhibitor (NSC804515) | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, N-[3-(2,5-difluoro-4-{[(4M)-5-(hexylsulfanyl)-4-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]methoxy}phenyl)prop-2-yn-1-yl]propanamide, Transitional endoplasmic reticulum ATPase | | Authors: | Nandi, P, DeVore, K, Chiu, P.-L. | | Deposit date: | 2023-11-03 | | Release date: | 2024-08-21 | | Method: | ELECTRON MICROSCOPY (3.22 Å) | | Cite: | Mechanism of allosteric inhibition of human p97/VCP ATPase and its disease mutant by triazole inhibitors.
Commun Chem, 7, 2024
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2JHW
 | | CRYSTAL STRUCTURE OF RHOGDI E155A, E157A MUTANT | | Descriptor: | RHO GDP-DISSOCIATION INHIBITOR 1, SULFATE ION | | Authors: | Cooper, D.R, Grelewska, K, Derewenda, Z.S. | | Deposit date: | 2007-02-23 | | Release date: | 2007-05-08 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Protein Crystallization by Surface Entropy Reduction: Optimization of the Ser Strategy
Acta Crystallogr.,Sect.D, 63, 2007
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2JHU
 | | CRYSTAL STRUCTURE OF RHOGDI E154A,E155A MUTANT | | Descriptor: | RHO GDP-DISSOCIATION INHIBITOR 1, SULFATE ION | | Authors: | Cooper, D.R, Pinkowska, M, Derewenda, Z.S. | | Deposit date: | 2007-02-23 | | Release date: | 2007-05-08 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Protein Crystallization by Surface Entropy Reduction: Optimization of the Ser Strategy
Acta Crystallogr.,Sect.D, 63, 2007
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8G13
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8G12
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8UVQ
 | | Human p97/VCP R155H mutant structure with a triazole inhibitor (NSC819701/down) | | Descriptor: | 2-[(4P)-4-(4-{[(4P)-5-(cyclohexylsulfanyl)-4-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]methoxy}-2,5-difluorophenyl)-2H-1,2,3-triazol-2-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethan-1-one, ADENOSINE-5'-DIPHOSPHATE, Transitional endoplasmic reticulum ATPase | | Authors: | Nandi, P, DeVore, K, Chiu, P.-L. | | Deposit date: | 2023-11-03 | | Release date: | 2024-08-21 | | Method: | ELECTRON MICROSCOPY (3.42 Å) | | Cite: | Mechanism of allosteric inhibition of human p97/VCP ATPase and its disease mutant by triazole inhibitors.
Commun Chem, 7, 2024
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8G16
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