4RMJ
 
 | | Human Sirt2 in complex with ADP ribose and nicotinamide | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, NAD-dependent protein deacetylase sirtuin-2, ... | | Authors: | Rumpf, T, Schiedel, M, Karaman, B, Roessler, C, North, B.J, Lehotzky, A, Olah, J, Ladwein, K.I, Schmidtkunz, K, Gajer, M, Pannek, M, Steegborn, C, Sinclair, D.A, Gerhardt, S, Ovadi, J, Schutkowski, M, Sippl, W, Einsle, O, Jung, M. | | Deposit date: | 2014-10-21 | | Release date: | 2015-02-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Selective Sirt2 inhibition by ligand-induced rearrangement of the active site.
Nat Commun, 6, 2015
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4RMH
 | | Human Sirt2 in complex with SirReal2 and Ac-Lys-H3 peptide | | Descriptor: | 2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]acetamide, Ac-Lys-H3 peptide, NAD-dependent protein deacetylase sirtuin-2, ... | | Authors: | Rumpf, T, Schiedel, M, Karaman, B, Roessler, C, North, B.J, Lehotzky, A, Olah, J, Ladwein, K.I, Schmidtkunz, K, Gajer, M, Pannek, M, Steegborn, C, Sinclair, D.A, Gerhardt, S, Ovadi, J, Schutkowski, M, Sippl, W, Einsle, O, Jung, M. | | Deposit date: | 2014-10-21 | | Release date: | 2015-02-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Selective Sirt2 inhibition by ligand-induced rearrangement of the active site.
Nat Commun, 6, 2015
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6ODC
 | | Crystal structure of HDAC8 in complex with compound 30 | | Descriptor: | (2E)-3-[2-(3-cyclopentyl-5,5-dimethyl-2-oxoimidazolidin-1-yl)phenyl]-N-hydroxyprop-2-enamide, 1,2-ETHANEDIOL, Histone deacetylase 8, ... | | Authors: | Zheng, X, Conti, C, Caravella, J, Zablocki, M.-M, Bair, K, Barczak, N, Han, B, Lancia Jr, D, Liu, C, Martin, M, Ng, P.Y, Rudnitskaya, A, Thomason, J.J, Garcia-Dancey, R, Hardy, C, Lahdenranta, J, Leng, C, Li, P, Pardo, E, Saldahna, A, Tan, T, Toms, A.V, Yao, L, Zhang, C. | | Deposit date: | 2019-03-26 | | Release date: | 2020-04-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure-based Discovery of Novel N-(E)-N-Hydroxy-3-(2-(2-oxoimidazolidin-1-yl)phenyl)acrylamides as Potent and Selective HDAC8 inhibitors
To Be Published
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6ODA
 | | Crystal structure of HDAC8 in complex with compound 2 | | Descriptor: | Histone deacetylase 8, N-{2-[3-(hydroxyamino)-3-oxopropyl]phenyl}-3-(trifluoromethyl)benzamide, POTASSIUM ION, ... | | Authors: | Zheng, X, Conti, C, Caravella, J, Zablocki, M.-M, Bair, K, Barczak, N, Han, B, Lancia Jr, D, Liu, C, Martin, M, Ng, P.Y, Rudnitskaya, A, Thomason, J.J, Garcia-Dancey, R, Hardy, C, Lahdenranta, J, Leng, C, Li, P, Pardo, E, Saldahna, A, Tan, T, Toms, A.V, Yao, L, Zhang, C. | | Deposit date: | 2019-03-26 | | Release date: | 2020-04-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.88 Å) | | Cite: | Structure-based Discovery of Novel N-(E)-N-Hydroxy-3-(2-(2-oxoimidazolidin-1-yl)phenyl)acrylamides as Potent and Selective HDAC8 inhibitors
To Be Published
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5FNQ
 | | Structure of the Keap1 Kelch domain in complex with a small molecule inhibitor. | | Descriptor: | 3-(4-CHLOROPHENYL)PROPANOIC ACID, KELCH-LIKE ECH-ASSOCIATED PROTEIN 1 | | Authors: | Davies, T.G, Wixted, W.E, Coyle, J.E, Griffiths-Jones, C, Hearn, K, McMenamin, R, Norton, D, Rich, S.J, Richardson, C, Saxty, G, Willems, H.M.G, Woolford, A.J, Cottom, J.E, Kou, J, Yonchuk, J.G, Feldser, H.G, Sanchez, Y, Foley, J.P, Bolognese, B.J, Logan, G, Podolin, P.L, Yan, H, Callahan, J.F, Heightman, T.D, Kerns, J.K. | | Deposit date: | 2015-11-16 | | Release date: | 2016-04-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Mono-Acidic Inhibitors of the Kelch-Like Ech-Associated Protein 1 : Nuclear Factor Erythroid 2-Related Factor 2 (Keap1:Nrf2) Protein-Protein Interaction with High Cell Potency Identified by Fragment-Based Discovery.
J.Med.Chem., 59, 2016
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5FZN
 | | Structure of the Keap1 Kelch domain in complex with a small molecule inhibitor. | | Descriptor: | KELCH-LIKE ECH-ASSOCIATED PROTEIN 1, SULFATE ION, benzenesulfonamide | | Authors: | Davies, T.G, Wixted, W.E, Coyle, J.E, Griffiths-Jones, C, Hearn, K, McMenamin, R, Norton, D, Rich, S.J, Richardson, C, Saxty, G, Willems, H.M.G, Woolford, A.J, Cottom, J.E, Kou, J, Yonchuk, J.G, Feldser, H.G, Sanchez, Y, Foley, J.P, Bolognese, B.J, Logan, G, Podolin, P.L, Yan, H, Callahan, J.F, Heightman, T.D, Kerns, J.K. | | Deposit date: | 2016-03-15 | | Release date: | 2016-04-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Mono-Acidic Inhibitors of the Kelch-Like Ech-Associated Protein 1 : Nuclear Factor Erythroid 2-Related Factor 2 (Keap1:Nrf2) Protein-Protein Interaction with High Cell Potency Identified by Fragment-Based Discovery.
J.Med.Chem., 59, 2016
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5FNT
 | | Structure of the Keap1 Kelch domain in complex with a small molecule inhibitor. | | Descriptor: | (3S)-3-{4-Chloro-3-[(N-methylbenzenesulfonamido) methyl]phenyl}-3-(1-methyl-1H-1,2,3-benzotriazol-5-yl)propanoic acid, CHLORIDE ION, KELCH-LIKE ECH-ASSOCIATED PROTEIN 1 | | Authors: | Davies, T.G, Wixted, W.E, Coyle, J.E, Griffiths-Jones, C, Hearn, K, McMenamin, R, Norton, D, Rich, S.J, Richardson, C, Saxty, G, Willems, H.M.G, Woolford, A.J, Cottom, J.E, Kou, J, Yonchuk, J.G, Feldser, H.G, Sanchez, Y, Foley, J.P, Bolognese, B.J, Logan, G, Podolin, P.L, Yan, H, Callahan, J.F, Heightman, T.D, Kerns, J.K. | | Deposit date: | 2015-11-16 | | Release date: | 2016-04-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Mono-Acidic Inhibitors of the Kelch-Like Ech-Associated Protein 1 : Nuclear Factor Erythroid 2-Related Factor 2 (Keap1:Nrf2) Protein-Protein Interaction with High Cell Potency Identified by Fragment-Based Discovery.
J.Med.Chem., 59, 2016
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5FZJ
 | | Structure of the Keap1 Kelch domain in complex with a small molecule inhibitor. | | Descriptor: | 2,6-DIMETHYL-4H-PYRANO[3,4-D][1,3]OXAZOL-4-ONE, KELCH-LIKE ECH-ASSOCIATED PROTEIN 1 | | Authors: | Davies, T.G, Wixted, W.E, Coyle, J.E, Griffiths-Jones, C, Hearn, K, McMenamin, R, Norton, D, Rich, S.J, Richardson, C, Saxty, G, Willems, H.M.G, Woolford, A.J, Cottom, J.E, Kou, J, Yonchuk, J.G, Feldser, H.G, Sanchez, Y, Foley, J.P, Bolognese, B.J, Logan, G, Podolin, P.L, Yan, H, Callahan, J.F, Heightman, T.D, Kerns, J.K. | | Deposit date: | 2016-03-14 | | Release date: | 2016-04-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Mono-Acidic Inhibitors of the Kelch-Like Ech-Associated Protein 1 : Nuclear Factor Erythroid 2-Related Factor 2 (Keap1:Nrf2) Protein-Protein Interaction with High Cell Potency Identified by Fragment-Based Discovery.
J.Med.Chem., 59, 2016
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5FNU
 | | Structure of the Keap1 Kelch domain in complex with a small molecule inhibitor. | | Descriptor: | (3S)-3-(7-methoxy-1-methyl-1H-benzo[d][1,2,3]triazol-5-yl)-3-(4-methyl-3-(((R)-4-methyl-1,1-dioxido-3,4-dihydro-2H-benzo[b][1,4,5]oxathiazepin-2-yl)methyl)phenyl)propanoic acid, CHLORIDE ION, KELCH-LIKE ECH-ASSOCIATED PROTEIN 1 | | Authors: | Davies, T.G, Wixted, W.E, Coyle, J.E, Griffiths-Jones, C, Hearn, K, McMenamin, R, Norton, D, Rich, S.J, Richardson, C, Saxty, G, Willems, H.M.G, Woolford, A.J, Cottom, J.E, Kou, J, Yonchuk, J.G, Feldser, H.G, Sanchez, Y, Foley, J.P, Bolognese, B.J, Logan, G, Podolin, P.L, Yan, H, Callahan, J.F, Heightman, T.D, Kerns, J.K. | | Deposit date: | 2015-11-16 | | Release date: | 2016-04-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Mono-Acidic Inhibitors of the Kelch-Like Ech-Associated Protein 1 : Nuclear Factor Erythroid 2-Related Factor 2 (Keap1:Nrf2) Protein-Protein Interaction with High Cell Potency Identified by Fragment-Based Discovery.
J.Med.Chem., 59, 2016
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5FNS
 | | Structure of the Keap1 Kelch domain in complex with a small molecule inhibitor. | | Descriptor: | (3s)-{4-Chloro-3-[(N-methylmethanesulfonamido) methyl]phenyl}-3-(1-methyl-1H-1,2,3-benzotriazol-5-yl) propanoic acid, CHLORIDE ION, KELCH-LIKE ECH-ASSOCIATED PROTEIN 1 | | Authors: | Davies, T.G, Wixted, W.E, Coyle, J.E, Griffiths-Jones, C, Hearn, K, McMenamin, R, Norton, D, Rich, S.J, Richardson, C, Saxty, G, Willems, H.M.G, Woolford, A.J, Cottom, J.E, Kou, J, Yonchuk, J.G, Feldser, H.G, Sanchez, Y, Foley, J.P, Bolognese, B.J, Logan, G, Podolin, P.L, Yan, H, Callahan, J.F, Heightman, T.D, Kerns, J.K. | | Deposit date: | 2015-11-16 | | Release date: | 2016-04-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Mono-Acidic Inhibitors of the Kelch-Like Ech-Associated Protein 1 : Nuclear Factor Erythroid 2-Related Factor 2 (Keap1:Nrf2) Protein-Protein Interaction with High Cell Potency Identified by Fragment-Based Discovery.
J.Med.Chem., 59, 2016
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5FNR
 | | Structure of the Keap1 Kelch domain in complex with a small molecule inhibitor. | | Descriptor: | (3S)-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid, KELCH-LIKE ECH-ASSOCIATED PROTEIN 1 | | Authors: | Davies, T.G, Wixted, W.E, Coyle, J.E, Griffiths-Jones, C, Hearn, K, McMenamin, R, Norton, D, Rich, S.J, Richardson, C, Saxty, G, Willems, H.M.G, Woolford, A.J, Cottom, J.E, Kou, J, Yonchuk, J.G, Feldser, H.G, Sanchez, Y, Foley, J.P, Bolognese, B.J, Logan, G, Podolin, P.L, Yan, H, Callahan, J.F, Heightman, T.D, Kerns, J.K. | | Deposit date: | 2015-11-16 | | Release date: | 2016-04-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Mono-Acidic Inhibitors of the Kelch-Like Ech-Associated Protein 1 : Nuclear Factor Erythroid 2-Related Factor 2 (Keap1:Nrf2) Protein-Protein Interaction with High Cell Potency Identified by Fragment-Based Discovery.
J.Med.Chem., 59, 2016
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7ODU
 | | Natural killer cell receptor NKR-P1B from Rattus norvegicus in complex with its cognate ligand Clr-11 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, C-type lectin domain family 2 member D11, ... | | Authors: | Skalova, T, Blaha, J, Kalouskova, B, Skorepa, O, Vanek, O, Dohnalek, J. | | Deposit date: | 2021-04-30 | | Release date: | 2022-06-01 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Natural killer cell receptor NKR-P1B from Rattus norvegicus in complex with its cognate ligand Clr-11
To Be Published
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8OUQ
 | | Clr-11 from Rattus norvegicus | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, C-type lectin domain family 2 member D11 | | Authors: | Skalova, T, Blaha, J, Kalouskova, B, Skorepa, O, Vanek, O, Dohnalek, J. | | Deposit date: | 2023-04-24 | | Release date: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Clr-11 from Rattus norvegicus
To Be Published
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5MGR
 | | Human receptor NKR-P1 in glycosylated form, extracellular domain | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Killer cell lectin-like receptor subfamily B member 1, alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Skalova, T, Blaha, J, Stransky, J, Koval, T, Hasek, J, Yuguang, Z, Harlos, K, Vanek, O, Dohnalek, J. | | Deposit date: | 2016-11-22 | | Release date: | 2018-06-06 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure of the human NK cell NKR-P1:LLT1 receptor:ligand complex reveals clustering in the immune synapse.
Nat Commun, 13, 2022
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5MGS
 | | Human receptor NKR-P1 in deglycosylated form, extracellular domain | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Killer cell lectin-like receptor subfamily B member 1 | | Authors: | Skalova, T, Blaha, J, Stransky, J, Koval, T, Hasek, J, Yuguang, Z, Harlos, K, Vanek, O, Dohnalek, J. | | Deposit date: | 2016-11-22 | | Release date: | 2018-05-23 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure of the human NK cell NKR-P1:LLT1 receptor:ligand complex reveals clustering in the immune synapse.
Nat Commun, 13, 2022
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3LW7
 | | The Crystal Structure of an Adenylate kinase-related protein bound to AMP from sulfolobus solfataricus to 2.3A | | Descriptor: | ADENOSINE MONOPHOSPHATE, Adenylate kinase related protein (AdkA-like) | | Authors: | Stein, A.J, Sather, A, Hendricks, R, Abdullah, J, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2010-02-23 | | Release date: | 2010-03-09 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The Crystal Structure of an Adenylate kinase-related protein bound to AMP from sulfolobus solfataricus to 2.3A
To be Published
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6GWU
 | | Carbonic anhydrase CaNce103p from Candida albicans | | Descriptor: | BETA-MERCAPTOETHANOL, Carbonic anhydrase, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Brynda, J, Dostal, J, Heidingsfeld, O, Machacek, S, Blaha, J, Pichova, I. | | Deposit date: | 2018-06-26 | | Release date: | 2018-11-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure of carbonic anhydrase CaNce103p from the pathogenic yeast Candida albicans.
BMC Struct. Biol., 18, 2018
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6C58
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4QKI
 | | Dimeric form of human LLT1, a ligand for NKR-P1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, C-type lectin domain family 2 member D | | Authors: | Skalova, T, Blaha, J, Harlos, K, Duskova, J, Koval, T, Stransky, J, Hasek, J, Vanek, O, Dohnalek, J. | | Deposit date: | 2014-06-06 | | Release date: | 2015-03-11 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Four crystal structures of human LLT1, a ligand of human NKR-P1, in varied glycosylation and oligomerization states
Acta Crystallogr.,Sect.D, 71, 2015
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6C5A
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3MW6
 | | Crystal structure of NMB1681 from Neisseria meningitidis MC58, a FinO-like RNA chaperone | | Descriptor: | GLYCEROL, uncharacterized protein NMB1681 | | Authors: | Tan, K, Zhou, M, Duggan, E, Abdullah, J, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2010-05-05 | | Release date: | 2010-06-23 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.209 Å) | | Cite: | N. meningitidis 1681 is a member of the FinO family of RNA chaperones.
Rna Biol., 7, 2010
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4QKH
 | | Dimeric form of human LLT1, a ligand for NKR-P1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, C-type lectin domain family 2 member D | | Authors: | Skalova, T, Blaha, J, Harlos, K, Duskova, J, Koval, T, Stransky, J, Hasek, J, Vanek, O, Dohnalek, J. | | Deposit date: | 2014-06-06 | | Release date: | 2015-03-11 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Four crystal structures of human LLT1, a ligand of human NKR-P1, in varied glycosylation and oligomerization states
Acta Crystallogr.,Sect.D, 71, 2015
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4QKG
 | | Monomeric form of human LLT1, a ligand for NKR-P1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, C-type lectin domain family 2 member D, SULFATE ION | | Authors: | Skalova, T, Blaha, J, Harlos, K, Duskova, J, Koval, T, Stransky, J, Hasek, J, Vanek, O, Dohnalek, J. | | Deposit date: | 2014-06-06 | | Release date: | 2015-03-11 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Four crystal structures of human LLT1, a ligand of human NKR-P1, in varied glycosylation and oligomerization states
Acta Crystallogr.,Sect.D, 71, 2015
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4QKJ
 | | Glycosylated form of human LLT1, a ligand for NKR-P1, in this structure forming hexamers | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, C-type lectin domain family 2 member D | | Authors: | Skalova, T, Blaha, J, Duskova, J, Koval, T, Stransky, J, Hasek, J, Vanek, O, Dohnalek, J. | | Deposit date: | 2014-06-06 | | Release date: | 2015-03-11 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Four crystal structures of human LLT1, a ligand of human NKR-P1, in varied glycosylation and oligomerization states
Acta Crystallogr.,Sect.D, 71, 2015
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3OMT
 | | Putative antitoxin component, CHU_2935 protein, from Xre family from Prevotella buccae. | | Descriptor: | PHOSPHATE ION, uncharacterized protein | | Authors: | Osipiuk, J, Bigelow, L, Abdullah, J, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2010-08-27 | | Release date: | 2010-09-08 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | X-ray crystal structure of putative antitoxin component, CHU_2935 protein, from Xre family from Prevotella buccae.
To be Published
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