4EH8
 
 | | Human p38 MAP kinase in complex with NP-F7 and RL87 | | Descriptor: | Mitogen-activated protein kinase 14, N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine, [3-(benzyloxy)phenyl]methanol | | Authors: | Over, B, Gruetter, C, Waldmann, H, Rauh, D. | | Deposit date: | 2012-04-02 | | Release date: | 2012-12-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Natural-product-derived fragments for fragment-based ligand discovery.
Nat Chem, 5, 2012
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4EH4
 | | Human p38 MAP kinase in complex with NP-F3 and RL87 | | Descriptor: | Mitogen-activated protein kinase 14, N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine, phenyl(piperidin-1-yl)methanone | | Authors: | Over, B, Gruetter, C, Waldmann, H, Rauh, D. | | Deposit date: | 2012-04-02 | | Release date: | 2012-12-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Natural-product-derived fragments for fragment-based ligand discovery.
Nat Chem, 5, 2012
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4EH5
 | | Human p38 MAP kinase in complex with NP-F4 and RL87 | | Descriptor: | Mitogen-activated protein kinase 14, N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine, benzyl pyridine-3-carboxylate | | Authors: | Over, B, Gruetter, C, Waldmann, H, Rauh, D. | | Deposit date: | 2012-04-02 | | Release date: | 2012-12-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Natural-product-derived fragments for fragment-based ligand discovery.
Nat Chem, 5, 2012
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4EH2
 | | Human p38 MAP kinase in complex with NP-F1 and RL87 | | Descriptor: | 3-phenylquinazolin-4(3H)-one, Mitogen-activated protein kinase 14, N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine | | Authors: | Over, B, Gruetter, C, Waldmann, H, Rauh, D. | | Deposit date: | 2012-04-02 | | Release date: | 2012-12-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Natural-product-derived fragments for fragment-based ligand discovery.
Nat Chem, 5, 2012
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4EH9
 | | Human p38 MAP kinase in complex with NP-F11 and RL87 | | Descriptor: | (1R,5S)-3-[4-(trifluoromethyl)benzoyl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one, Mitogen-activated protein kinase 14, N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine | | Authors: | Over, B, Gruetter, C, Waldmann, H, Rauh, D. | | Deposit date: | 2012-04-02 | | Release date: | 2012-12-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Natural-product-derived fragments for fragment-based ligand discovery.
Nat Chem, 5, 2012
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4EHV
 | | Human p38 MAP kinase in complex with NP-F10 and RL87 | | Descriptor: | (1R,5S)-3-(4-chlorobenzoyl)-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one, Mitogen-activated protein kinase 14, N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine | | Authors: | Over, B, Gruetter, C, Waldmann, H, Rauh, D. | | Deposit date: | 2012-04-04 | | Release date: | 2012-12-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Natural-product-derived fragments for fragment-based ligand discovery.
Nat Chem, 5, 2012
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4FC0
 | | Crystal Structure of Human Kinase Domain of B-raf with a DFG-out Inhibitor | | Descriptor: | 2-chloro-3-[(2-cyanopropan-2-yl)oxy]-N-{5-[{2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}(methyl)amino]-2-fluorophenyl}benzamide, Serine/threonine-protein kinase B-raf | | Authors: | Yano, J.K, Aertgeerts, K. | | Deposit date: | 2012-05-23 | | Release date: | 2014-01-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Design and synthesis of novel DFG-out RAF/vascular endothelial growth factor receptor 2 (VEGFR2) inhibitors: 3. Evaluation of 5-amino-linked thiazolo[5,4-d]pyrimidine and thiazolo[5,4-b]pyridine derivatives.
Bioorg.Med.Chem., 20, 2012
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4EH6
 | | Human p38 MAP kinase in complex with NP-F5 and RL87 | | Descriptor: | Mitogen-activated protein kinase 14, N-phenylpyridine-3-carboxamide, N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine | | Authors: | Over, B, Gruetter, C, Waldmann, H, Rauh, D. | | Deposit date: | 2012-04-02 | | Release date: | 2012-12-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Natural-product-derived fragments for fragment-based ligand discovery.
Nat Chem, 5, 2012
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4EH7
 | | Human p38 MAP kinase in complex with NP-F6 and RL87 | | Descriptor: | (3-phenoxyphenyl)methanol, Mitogen-activated protein kinase 14, N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine | | Authors: | Over, B, Gruetter, C, Waldmann, H, Rauh, D. | | Deposit date: | 2012-04-02 | | Release date: | 2012-12-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Natural-product-derived fragments for fragment-based ligand discovery.
Nat Chem, 5, 2012
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2D3H
 | | Crystal structures of collagen model peptides (Pro-Pro-Gly)4-Hyp-Hyp-Gly-(Pro-Pro-Gly)4 | | Descriptor: | COLLAGEN MODEL PEPTIDES (PRO-PRO-GLY)4-HYP-HYP-GLY-(PRO-PRO-GLY)4 | | Authors: | Wu, G, Noguchi, K, Okuyama, K, Mizuno, K, Bachinger, H.P. | | Deposit date: | 2005-09-28 | | Release date: | 2006-09-19 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.22 Å) | | Cite: | High-resolution structures of collagen-like peptides [(Pro-Pro-Gly)(4)-Xaa-Yaa-Gly-(Pro-Pro-Gly)(4)]: Implications for triple-helix hydration and Hyp(X) puckering.
Biopolymers, 91, 2009
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2D3F
 | | Crystal structures of collagen model peptides (Pro-Pro-Gly)4-Pro-Hyp-Gly-(Pro-Pro-Gly)4 | | Descriptor: | COLLAGEN MODEL PEPTIDES (PRO-PRO-GLY)4-PRO-HYP-GLY-(PRO-PRO-GLY)4 | | Authors: | Wu, G, Noguchi, K, Okuyama, K, Ebisuzaki, S, Nishino, N. | | Deposit date: | 2005-09-27 | | Release date: | 2006-09-19 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | High-resolution structures of collagen-like peptides [(Pro-Pro-Gly)(4)-Xaa-Yaa-Gly-(Pro-Pro-Gly)(4)]: Implications for triple-helix hydration and Hyp(X) puckering.
Biopolymers, 91, 2009
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2DRX
 | | Structure Analysis of (POG)4-(LOG)2-(POG)4 | | Descriptor: | collagen like peptide | | Authors: | Okuyama, K. | | Deposit date: | 2006-06-16 | | Release date: | 2007-04-24 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Unique side chain conformation of a leu residue in a triple-helical structure
Biopolymers, 86, 2007
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2DRT
 | | Structure Analysis of (POG)4-LOG-(POG)5 | | Descriptor: | ETHANOL, collagen like peptide | | Authors: | Okuyama, K. | | Deposit date: | 2006-06-14 | | Release date: | 2007-04-24 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Unique side chain conformation of a leu residue in a triple-helical structure
Biopolymers, 86, 2007
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7ZZO
 | | HDAC2 in complex with an inhibitor | | Descriptor: | 2-(cyclohexylazaniumyl)ethanesulfonate, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Cleasby, A, Tisi, D. | | Deposit date: | 2022-05-25 | | Release date: | 2022-09-21 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
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7ZZT
 | | Ligand binding to HDAC2 | | Descriptor: | 1,2-ETHANEDIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CALCIUM ION, ... | | Authors: | Cleasby, A, Tisi, D. | | Deposit date: | 2022-05-26 | | Release date: | 2022-09-21 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
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7ZZP
 | | Structure of HDAC2 complexed with an inhibitory ligand | | Descriptor: | (2S)-2-HYDROXYPROPANOIC ACID, 1,2-ETHANEDIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, ... | | Authors: | Cleasby, A, Tisi, D. | | Deposit date: | 2022-05-25 | | Release date: | 2022-09-21 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
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7ZZR
 | | HDAC2 in complex with inhibitory ligand | | Descriptor: | 1,2-ETHANEDIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CALCIUM ION, ... | | Authors: | Cleasby, A, Tisi, D. | | Deposit date: | 2022-05-26 | | Release date: | 2022-09-21 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.168 Å) | | Cite: | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
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7ZZW
 | | Ligand binding to HDAC2 | | Descriptor: | 1,2-ETHANEDIOL, 2-(cyclohexylazaniumyl)ethanesulfonate, CALCIUM ION, ... | | Authors: | Cleasby, A, Tisi, D. | | Deposit date: | 2022-05-26 | | Release date: | 2022-09-21 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
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7ZZS
 | | HDAC2 complexed with an inhibitory ligand | | Descriptor: | (5~{S})-5-(4-chlorophenyl)pyrrolidin-2-one, 1,2-ETHANEDIOL, 2-(cyclohexylazaniumyl)ethanesulfonate, ... | | Authors: | Cleasby, A, Tisi, D. | | Deposit date: | 2022-05-26 | | Release date: | 2022-09-21 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
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8A0B
 | | Inhibitor binding to HDAC2 | | Descriptor: | 1,2-ETHANEDIOL, 1,3-dihydroisoindol-2-yl-[(2R,4S)-4-phenylpyrrolidin-1-ium-2-yl]methanone, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, ... | | Authors: | Cleasby, A, Tisi, D. | | Deposit date: | 2022-05-27 | | Release date: | 2022-09-21 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.746 Å) | | Cite: | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
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7ZZU
 | | Inhibitory Ligand binding to HDAC2 | | Descriptor: | 1,2-ETHANEDIOL, 2-[4-[(2~{R},4~{S})-4-phenylpyrrolidin-2-yl]carbonylpiperazin-1-yl]pyridine-3-carbonitrile, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, ... | | Authors: | Cleasby, A, Tisi, D. | | Deposit date: | 2022-05-26 | | Release date: | 2022-09-21 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
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3WXQ
 | | Serial femtosecond X-ray structure of human fatty acid-binding protein type-3 (FABP3) in complex with stearic acid (C18:0) determined using X-ray free-electron laser at SACLA | | Descriptor: | Fatty acid-binding protein, heart, STEARIC ACID | | Authors: | Mizohata, E, Suzuki, M, Kakinouchi, K, Sugiyama, S, Murata, M, Sugahara, M, Nango, E, Tanaka, T, Tanaka, R, Tono, K, Song, C, Hatsui, T, Joti, Y, Yabashi, M, Iwata, S. | | Deposit date: | 2014-08-04 | | Release date: | 2014-11-05 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Grease matrix as a versatile carrier of proteins for serial crystallography
Nat. Methods, 12, 2015
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8UQW
 | | Round 18 Arylesterase Variant of Apo-Phosphotriesterase Measured at 13 keV | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, Phosphotriesterase variant PTE-R18 | | Authors: | Breeze, C.W, Frkic, R.L, Campbell, E.C, Jackson, C.J. | | Deposit date: | 2023-10-25 | | Release date: | 2024-04-03 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Mononuclear binding and catalytic activity of europium(III) and gadolinium(III) at the active site of the model metalloenzyme phosphotriesterase.
Acta Crystallogr D Struct Biol, 80, 2024
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8UQZ
 | | Round 18 Arylesterase Variant of Phosphotriesterase Bound to Gadolinium(III) Measured at 9.5 keV | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, GADOLINIUM ION, ... | | Authors: | Breeze, C.W, Frkic, R.L, Campbell, E.C, Jackson, C.J. | | Deposit date: | 2023-10-25 | | Release date: | 2024-04-03 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Mononuclear binding and catalytic activity of europium(III) and gadolinium(III) at the active site of the model metalloenzyme phosphotriesterase.
Acta Crystallogr D Struct Biol, 80, 2024
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8UQX
 | | Round 18 Arylesterase Variant of Apo-Phosphotriesterase Measured at 9.5 keV | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, Phosphotriesterase variant PTE-R18 | | Authors: | Breeze, C.W, Frkic, R.L, Campbell, E.C, Jackson, C.J. | | Deposit date: | 2023-10-25 | | Release date: | 2024-04-03 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Mononuclear binding and catalytic activity of europium(III) and gadolinium(III) at the active site of the model metalloenzyme phosphotriesterase.
Acta Crystallogr D Struct Biol, 80, 2024
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