7ZLN
| Crystal structure of SOCS2:ElonginB:ElonginC in complex with compound 11 | Descriptor: | Elongin-B, Elongin-C, Suppressor of cytokine signaling 2, ... | Authors: | Ramachandran, S, Ciulli, A, Makukhin, N. | Deposit date: | 2022-04-15 | Release date: | 2023-04-26 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structure-based design of a phosphotyrosine-masked covalent ligand targeting the E3 ligase SOCS2. Nat Commun, 14, 2023
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7ZLS
| co-crystal structure of SOCS2:ElonginB:ElonginC in complex with compound 13 | Descriptor: | 1,2-ETHANEDIOL, Elongin-B, Elongin-C, ... | Authors: | Ramachandran, S, Ciulli, A, Makukhin, N. | Deposit date: | 2022-04-15 | Release date: | 2023-04-26 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Structure-based design of a phosphotyrosine-masked covalent ligand targeting the E3 ligase SOCS2. Nat Commun, 14, 2023
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7ZLR
| Crystal structure of SOCS2:ElonginB:ElonginC in complex with compound 13 | Descriptor: | Elongin-B, Elongin-C, Suppressor of cytokine signaling 2, ... | Authors: | Ramachandran, S, Ciulli, A, Makukhin, N. | Deposit date: | 2022-04-15 | Release date: | 2023-04-26 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Structure-based design of a phosphotyrosine-masked covalent ligand targeting the E3 ligase SOCS2. Nat Commun, 14, 2023
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7ZLM
| Crystal structure of SOCS2:ElonginB:ElonginC in complex with compound MN551 | Descriptor: | Elongin-B, Elongin-C, Suppressor of cytokine signaling 2, ... | Authors: | Ramachandran, S, Ciulli, A, Makukhin, N. | Deposit date: | 2022-04-15 | Release date: | 2023-04-26 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Structure-based design of a phosphotyrosine-masked covalent ligand targeting the E3 ligase SOCS2. Nat Commun, 14, 2023
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3ZTD
| pVHL54-213-EloB-EloC complex _ methyl 4-(((2S,4R)-4-hydroxy-1-(2-(3- methylisoxazol-5-yl)acetyl)pyrrolidine-2-carboxamido)methyl)benzoate | Descriptor: | METHYL 4-[({(4R)-4-HYDROXY-1-[(3-METHYLISOXAZOL-5-YL)ACETYL]-L-PROLYL}AMINO)METHYL]BENZOATE, TRANSCRIPTION ELONGATION FACTOR B POLYPEPTIDE 1, TRANSCRIPTION ELONGATION FACTOR B POLYPEPTIDE 2, ... | Authors: | VanMolle, I, Buckley, D.L, Crews, C.M, Ciulli, A. | Deposit date: | 2011-07-07 | Release date: | 2012-07-25 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.79 Å) | Cite: | Dissecting Fragment-Based Lead Discovery at the Von Hippel-Lindau Protein:Hypoxia Inducible Factor 1Alpha Protein-Protein Interface. Chem.Biol., 19, 2012
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3ZTC
| pVHL54-213-EloB-EloC complex _ (2S,4R)-N-((1,1'-biphenyl)-4-ylmethyl)- 4-hydroxy-1-(2-(3-methylisoxazol-5-yl)acetyl)pyrrolidine-2- carboxamide | Descriptor: | (4R)-N-(BIPHENYL-4-YLMETHYL)-4-HYDROXY-1-[(3-METHYLISOXAZOL-5-YL)ACETYL]-L-PROLINAMIDE, TRANSCRIPTION ELONGATION FACTOR B POLYPEPTIDE 1, TRANSCRIPTION ELONGATION FACTOR B POLYPEPTIDE 2, ... | Authors: | Van Molle, I, Buckley, D.L, Crews, C.M, Ciulli, A. | Deposit date: | 2011-07-06 | Release date: | 2012-07-25 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Dissecting Fragment-Based Lead Discovery at the Von Hippel-Lindau Protein:Hypoxia Inducible Factor 1Alpha Protein-Protein Interface. Chem.Biol., 19, 2012
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7Z6L
| Crystal structure of PROTAC 5 in complex with the bromodomain of human SMARCA2 and pVHL:ElonginC:ElonginB | Descriptor: | (2~{S},4~{R})-~{N}-[[2-[3-[4-(4-bromanyl-7-cyclopentyl-5-oxidanylidene-benzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]propoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | Authors: | Roy, M.J, Bader, G, Farnaby, W, Ciulli, A. | Deposit date: | 2022-03-12 | Release date: | 2022-09-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | A selective and orally bioavailable VHL-recruiting PROTAC achieves SMARCA2 degradation in vivo. Nat Commun, 13, 2022
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6HAZ
| Crystal structure of the bromodomain of human SMARCA2 in complex with SMARCA-BD ligand | Descriptor: | 2-(6-azanyl-5-piperazin-4-ium-1-yl-pyridazin-3-yl)phenol, Probable global transcription activator SNF2L2, ZINC ION | Authors: | Bader, G, Steurer, S, Weiss-Puxbaum, A, Zoephel, A, Roy, M, Ciulli, A. | Deposit date: | 2018-08-09 | Release date: | 2019-06-12 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | BAF complex vulnerabilities in cancer demonstrated via structure-based PROTAC design. Nat.Chem.Biol., 15, 2019
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6HM0
| Crystal structure of human BRD9 bromodomain in complex with a PROTAC | Descriptor: | (2~{S},4~{S})-1-[(2~{S})-2-[2-[2-[2-[4-[[2,6-dimethoxy-4-(2-methyl-1-oxidanylidene-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Bromodomain-containing protein 9 | Authors: | Hughes, S.J, Zoppi, V, Ciulli, A. | Deposit date: | 2018-09-11 | Release date: | 2019-01-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Iterative Design and Optimization of Initially Inactive Proteolysis Targeting Chimeras (PROTACs) Identify VZ185 as a Potent, Fast, and Selective von Hippel-Lindau (VHL) Based Dual Degrader Probe of BRD9 and BRD7. J.Med.Chem., 62, 2019
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6HR2
| Crystal structure of PROTAC 2 in complex with the bromodomain of human SMARCA4 and pVHL:ElonginC:ElonginB | Descriptor: | (2~{S},4~{R})-~{N}-[[2-[2-[4-[[4-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, ... | Authors: | Roy, M, Bader, G, Diers, E, Trainor, N, Farnaby, W, Ciulli, A. | Deposit date: | 2018-09-26 | Release date: | 2019-06-12 | Last modified: | 2019-07-03 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | BAF complex vulnerabilities in cancer demonstrated via structure-based PROTAC design. Nat.Chem.Biol., 15, 2019
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6HAY
| Crystal structure of PROTAC 1 in complex with the bromodomain of human SMARCA2 and pVHL:ElonginC:ElonginB | Descriptor: | (2~{S},4~{R})-~{N}-[[2-[2-[2-[2-[4-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Roy, M, Bader, G, Diers, E, Trainor, N, Farnaby, W, Ciulli, A. | Deposit date: | 2018-08-09 | Release date: | 2019-06-12 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | BAF complex vulnerabilities in cancer demonstrated via structure-based PROTAC design. Nat.Chem.Biol., 15, 2019
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6HAX
| Crystal structure of PROTAC 2 in complex with the bromodomain of human SMARCA2 and pVHL:ElonginC:ElonginB | Descriptor: | (2~{S},4~{R})-~{N}-[[2-[2-[4-[[4-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Roy, M, Bader, G, Diers, E, Trainor, N, Farnaby, W, Ciulli, A. | Deposit date: | 2018-08-09 | Release date: | 2019-06-12 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | BAF complex vulnerabilities in cancer demonstrated via structure-based PROTAC design. Nat.Chem.Biol., 15, 2019
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4QEU
| Crystal structure of BRD2(BD2) mutant in free form | Descriptor: | ACETATE ION, Bromodomain-containing protein 2, GLYCEROL | Authors: | Tallant, C, Baud, M, Lin-Shiao, E, Chirgadze, D.Y, Ciulli, A. | Deposit date: | 2014-05-19 | Release date: | 2014-10-29 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Chemical biology. A bump-and-hole approach to engineer controlled selectivity of BET bromodomain chemical probes. Science, 346, 2014
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4QEW
| Crystal structure of BRD2(BD2) mutant with ligand ET bound (METHYL (2R)- 2-[(4S)-6-(4-CHLOROPHENYL)-8-METHOXY-1-METHYL-4H-[1,2,4]TRIAZOLO[4,3-A][1, 4]BENZODIAZEPIN-4-YL]BUTANOATE) | Descriptor: | Bromodomain-containing protein 2, GLYCEROL, NICKEL (II) ION, ... | Authors: | Tallant, C, Baud, M, Lin-Shiao, E, Chirgadze, D.Y, Ciulli, A. | Deposit date: | 2014-05-19 | Release date: | 2014-10-29 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Chemical biology. A bump-and-hole approach to engineer controlled selectivity of BET bromodomain chemical probes. Science, 346, 2014
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4QEV
| Crystal structure of BRD2(BD2) mutant with ligand ME bound (METHYL (2R)- 2-[(4S)-6-(4-CHLOROPHENYL)-8-METHOXY-1-METHYL-4H-[1,2,4]TRIAZOLO[4,3-A][1, 4]BENZODIAZEPIN-4-YL]PROPANOATE) | Descriptor: | Bromodomain-containing protein 2, GLYCEROL, NICKEL (II) ION, ... | Authors: | Tallant, C, Baud, M, Lin-Shiao, E, Chirgadze, D.Y, Ciulli, A. | Deposit date: | 2014-05-19 | Release date: | 2014-10-29 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Chemical biology. A bump-and-hole approach to engineer controlled selectivity of BET bromodomain chemical probes. Science, 346, 2014
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3ZRC
| pVHL54-213-EloB-EloC complex (4R)-4-HYDROXY-1-[(3-METHYLISOXAZOL-5-YL)ACETYL]-N-[4-(1,3-OXAZOL-5-YL)BENZYL]-L-PROLINAMIDE bound | Descriptor: | (4R)-4-HYDROXY-1-[(3-METHYLISOXAZOL-5-YL)ACETYL]-N-[4-(1,3-OXAZOL-5-YL)BENZYL]-L-PROLINAMIDE, TRANSCRIPTION ELONGATION FACTOR B POLYPEPTIDE 1, TRANSCRIPTION ELONGATION FACTOR B POLYPEPTIDE 2, ... | Authors: | Van Molle, I, Buckley, D.L, Crews, C.M, Ciulli, A. | Deposit date: | 2011-06-15 | Release date: | 2012-03-07 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Targeting the Von Hippel-Lindau E3 Ubiquitin Ligase Using Small Molecules to Disrupt the Vhl/Hif-1Alpha Interaction J.Am.Chem.Soc., 134, 2012
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3ZUN
| pVHL54-213-EloB-EloC complex_(2S,4R)-4-hydroxy-1-(2-(3-methylisoxazol- 5-yl)acetyl)-N-(4-nitrobenzyl)pyrrolidine-2-carboxamide bound | Descriptor: | (4R)-N-[4-(DIHYDROXYAMINO)BENZYL]-4-HYDROXY-1-[(3-METHYLISOXAZOL-5-YL)ACETYL]-L-PROLINAMIDE, GLYCEROL, TRANSCRIPTION ELONGATION FACTOR B POLYPEPTIDE 1, ... | Authors: | Van Molle, I, Buckley, D, Crews, C.M, Ciulli, A. | Deposit date: | 2011-07-19 | Release date: | 2012-07-25 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Elongin-B, Elongin-C, Von Hippel-Lindau Disease Tumor Suppressor Complex To be Published
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3ZNG
| Ankyrin repeat and SOCS-box protein 9 (ASB9) in complex with ElonginB and ElonginC | Descriptor: | 1,2-ETHANEDIOL, ANKYRIN REPEAT AND SOCS BOX PROTEIN 9, TRANSCRIPTION ELONGATION FACTOR B POLYPEPTIDE 1, ... | Authors: | Thomas, J, Van Molle, I, Ciulli, A. | Deposit date: | 2013-02-14 | Release date: | 2013-12-04 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Multimeric Complexes Among Ankyrin-Repeat and Socs-Box Protein 9 (Asb9), Elonginbc, and Cullin 5: Insights Into the Structure and Assembly of Ecs-Type Cullin-Ring E3 Ubiquitin Ligases. Biochemistry, 52, 2013
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3ZRF
| pVHL54-213-EloB-EloC complex_apo | Descriptor: | TRANSCRIPTION ELONGATION FACTOR B POLYPEPTIDE 1, TRANSCRIPTION ELONGATION FACTOR B POLYPEPTIDE 2, VON HIPPEL-LINDAU DISEASE TUMOR SUPPRESSOR, | Authors: | Van Molle, I, Buckley, D.L, Crews, C.M, Ciulli, A. | Deposit date: | 2011-06-16 | Release date: | 2012-03-07 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Targeting the Von Hippel-Lindau E3 Ubiquitin Ligase Using Small Molecules to Disrupt the Vhl/Hif-1Alpha Interaction J.Am.Chem.Soc., 134, 2012
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6GFY
| pVHL:EloB:EloC in complex with modified VH032 containing (3R,4S)-3-fluoro-4-hydroxyproline (ligand 14a) | Descriptor: | (2~{R},3~{R},4~{S})-1-[(2~{S})-2-acetamido-3,3-dimethyl-butanoyl]-3-fluoranyl-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | Authors: | Gadd, M.S, Testa, A, Ciulli, A. | Deposit date: | 2018-05-02 | Release date: | 2018-07-11 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | 3-Fluoro-4-hydroxyprolines: Synthesis, Conformational Analysis, and Stereoselective Recognition by the VHL E3 Ubiquitin Ligase for Targeted Protein Degradation. J. Am. Chem. Soc., 140, 2018
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3LE8
| Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 1.70 Angstrom resolution in complex with 2-(2-((benzofuran-2-carboxamido)methyl)-5-methoxy-1H-indol-1-yl)acetic acid | Descriptor: | 1,2-ETHANEDIOL, 2-(2-((benzofuran-2-carboxamido)methyl)-5-methoxy-1H-indol-1-yl)acetic acid, ETHANOL, ... | Authors: | Silvestre, H.L, Hung, A.W, Sledz, P, Ciulli, A, Blundell, T.L, Abell, C. | Deposit date: | 2010-01-14 | Release date: | 2010-04-14 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Optimization of the interligand overhauser effect for fragment linking: application to inhibitor discovery against Mycobacterium tuberculosis pantothenate synthetase. J.Am.Chem.Soc., 132, 2010
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3N76
| Crystal structure of 3-dehydroquinate dehydratase from Mycobacterium tuberculosis in complex with compound 5 | Descriptor: | (1S,3R,4R,5S)-1,3,4-TRIHYDROXY-5-(3-PHENOXYPROPYL)CYCLOHEXANECARBOXYLIC ACID, 3-dehydroquinate dehydratase | Authors: | Dias, M.V.B, Snee, W.C, Bromfield, K.M, Payne, R, Palaninathan, S.K, Ciulli, A, Howard, N.I, Abell, C, Sacchettini, J.C, Blundell, T.L. | Deposit date: | 2010-05-26 | Release date: | 2011-05-11 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural investigation of inhibitor designs targeting 3-dehydroquinate dehydratase from the shikimate pathway of Mycobacterium tuberculosis. Biochem.J., 436, 2011
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3N86
| Crystal structure of 3-dehydroquinate dehydratase from Mycobacterium tuberculosis in complex with inhibitor 4 | Descriptor: | (1R,5R)-1,5-dihydroxy-4-oxo-3-[3-oxo-3-(phenylamino)propyl]cyclohex-2-ene-1-carboxylic acid, 3-dehydroquinate dehydratase | Authors: | Dias, M.V.B, Snee, W.C, Bromfield, K.M, Payne, R, Palaninathan, S.K, Ciulli, A, Howard, N.I, Abell, C, Sacchettini, J.C, Blundell, T.L. | Deposit date: | 2010-05-27 | Release date: | 2011-05-11 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural investigation of inhibitor designs targeting 3-dehydroquinate dehydratase from the shikimate pathway of Mycobacterium tuberculosis. Biochem.J., 436, 2011
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3N8N
| Crystal structure of 3-dehydroquinate dehydratase from Mycobacterium tuberculosis in complex with inhibitor 6 | Descriptor: | (1R,4R,5R)-3-(tert-butylcarbamoyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid, 3-dehydroquinate dehydratase | Authors: | Dias, M.V.B, Snee, W.C, Bromfield, K.M, Payne, R, Palaninathan, S.K, Ciulli, A, Howard, N.I, Abell, C, Sacchettini, J.C, Blundell, T.L. | Deposit date: | 2010-05-28 | Release date: | 2011-05-11 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural investigation of inhibitor designs targeting 3-dehydroquinate dehydratase from the shikimate pathway of Mycobacterium tuberculosis. Biochem.J., 436, 2011
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6FAP
| Crystal structure of human BAZ2A PHD zinc finger in complex with Fr23 | Descriptor: | Bromodomain adjacent to zinc finger domain protein 2A, GLYCEROL, PHOSPHATE ION, ... | Authors: | Amato, A, Lucas, X, Bortoluzzi, A, Wright, D, Ciulli, A. | Deposit date: | 2017-12-16 | Release date: | 2018-03-21 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Targeting Ligandable Pockets on Plant Homeodomain (PHD) Zinc Finger Domains by a Fragment-Based Approach. ACS Chem. Biol., 13, 2018
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