6T1A
 
 | | Structure of mosquitocidal Cyt1Aa protoxin obtained by Serial Femtosecond Crystallography on in vivo grown crystals at pH 10 | | Descriptor: | CALCIUM ION, Type-1Aa cytolytic delta-endotoxin | | Authors: | Tetreau, G, Banneville, A.S, Andreeva, E, Brewster, A.S, Hunter, M.S, Sierra, R.G, Young, I.D, Boutet, S, Coquelle, N, Cascio, D, Sawaya, M.R, Sauter, N.K, Colletier, J.P. | | Deposit date: | 2019-10-03 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Serial femtosecond crystallography on in vivo-grown crystals drives elucidation of mosquitocidal Cyt1Aa bioactivation cascade.
Nat Commun, 11, 2020
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6T14
 | | Native structure of mosquitocidal Cyt1A protoxin obtained by Serial Femtosecond Crystallography on in vivo grown crystals at pH 7 | | Descriptor: | SODIUM ION, Type-1Aa cytolytic delta-endotoxin | | Authors: | Tetreau, G, Banneville, A.S, Andreeva, E, Brewster, A.S, Hunter, M.S, Sierra, R.G, Young, I.D, Boutet, S, Coquelle, N, Cascio, D, Sawaya, M.R, Sauter, N.K, Colletier, J.P. | | Deposit date: | 2019-10-03 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Serial femtosecond crystallography on in vivo-grown crystals drives elucidation of mosquitocidal Cyt1Aa bioactivation cascade.
Nat Commun, 11, 2020
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6T1C
 | | Structure of the C7S mutant of mosquitocidal Cyt1A protoxin obtained by Serial Femtosecond Crystallography on in vivo grown crystals at pH 7 | | Descriptor: | SODIUM ION, Type-1Aa cytolytic delta-endotoxin | | Authors: | Tetreau, G, Banneville, A.S, Andreeva, E, Brewster, A.S, Hunter, M.S, Sierra, R.G, Young, I.D, Boutet, S, Coquelle, N, Cascio, D, Sawaya, M.R, Sauter, N.K, Colletier, J.P. | | Deposit date: | 2019-10-03 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Serial femtosecond crystallography on in vivo-grown crystals drives elucidation of mosquitocidal Cyt1Aa bioactivation cascade.
Nat Commun, 11, 2020
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6XMI
 | | Structure of Fab4 bound to P22 TerL(1-33) | | Descriptor: | Fab Heavy chain, Fab Light chain, Terminase, ... | | Authors: | Cingolani, G, Lokareddy, R, Ko, Y. | | Deposit date: | 2020-06-30 | | Release date: | 2020-08-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Recognition of an alpha-helical hairpin in P22 large terminase by a synthetic antibody fragment.
Acta Crystallogr D Struct Biol, 76, 2020
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6ZG9
 | | Structure of M1-StaR-T4L in complex with GSK1034702 at 2.5A | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 7-fluoranyl-5-methyl-3-[1-(oxan-4-yl)piperidin-4-yl]-1~{H}-benzimidazol-2-one, Muscarinic acetylcholine receptor M1,Endolysin,Muscarinic acetylcholine receptor M1, ... | | Authors: | Rucktooa, P, Cooke, R.M. | | Deposit date: | 2020-06-18 | | Release date: | 2021-10-06 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | From structure to clinic: Design of a muscarinic M1 receptor agonist with potential to treatment of Alzheimer's disease.
Cell, 184, 2021
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6ZFZ
 | | Structure of M1-StaR-T4L in complex with 77-LH-28-1 at 2.17A | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 1-[3-(4-butylpiperidin-1-yl)propyl]-3,4-dihydroquinolin-2-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Rucktooa, P, Cooke, R.M. | | Deposit date: | 2020-06-18 | | Release date: | 2021-10-06 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | From structure to clinic: Design of a muscarinic M1 receptor agonist with potential to treatment of Alzheimer's disease.
Cell, 184, 2021
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6ZG4
 | | Structure of M1-StaR-T4L in complex with HTL0009936 at 2.35A | | Descriptor: | Muscarinic acetylcholine receptor M1,Endolysin,Muscarinic acetylcholine receptor M1, OLEIC ACID, PHOSPHATE ION, ... | | Authors: | Rucktooa, P, Cooke, R.M. | | Deposit date: | 2020-06-18 | | Release date: | 2021-10-06 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | From structure to clinic: Design of a muscarinic M1 receptor agonist with potential to treatment of Alzheimer's disease.
Cell, 184, 2021
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7KNG
 | | 2.10A resolution structure of independent Phosphoglycerate mutase from C. elegans in complex with a macrocyclic peptide inhibitor (Ce-2 Y7F) | | Descriptor: | 2,3-bisphosphoglycerate-independent phosphoglycerate mutase, CHLORIDE ION, DTY-ASP-TYR-PRO-GLY-ASP-PHE-CYS-TYR-LEU-TYR-GLY-THR-CYS, ... | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Weidmann, M, Dranchak, P, Aitha, M, Queme, B, Collmus, C.D, Kanter, L, Lamy, L, Tao, D, Rai, G, Suga, H, Inglese, J. | | Deposit date: | 2020-11-04 | | Release date: | 2021-04-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-activity relationship of ipglycermide binding to phosphoglycerate mutases.
J.Biol.Chem., 296, 2021
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7KNF
 | | 1.80A resolution structure of independent Phosphoglycerate mutase from C. elegans in complex with a macrocyclic peptide inhibitor (Ce-1 NHOH) | | Descriptor: | 2,3-bisphosphoglycerate-independent phosphoglycerate mutase, DTY-ASP-TYR-PRO-GLY-ASP-HIS-CYS-TYR-LEU-TYR-GLY-THR, SODIUM ION, ... | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Weidmann, M, Dranchak, P, Aitha, M, Queme, B, Collmus, C.D, Kanter, L, Lamy, L, Tao, D, Rai, G, Suga, H, Inglese, J. | | Deposit date: | 2020-11-04 | | Release date: | 2021-04-07 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-activity relationship of ipglycermide binding to phosphoglycerate mutases.
J.Biol.Chem., 296, 2021
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8BKH
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8BKN
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6T19
 | | Structure of mosquitocidal Cyt1A protoxin obtained by Serial Femtosecond Crystallography on in vivo grown crystals soaked with DTT at pH 7 | | Descriptor: | SODIUM ION, Type-1Aa cytolytic delta-endotoxin | | Authors: | Tetreau, G, Banneville, A.S, Andreeva, E, Brewster, A.S, Hunter, M.S, Sierra, R.G, Young, I.D, Boutet, S, Coquelle, N, Cascio, D, Sawaya, M.R, Sauter, N.K, Colletier, J.P. | | Deposit date: | 2019-10-03 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Serial femtosecond crystallography on in vivo-grown crystals drives elucidation of mosquitocidal Cyt1Aa bioactivation cascade.
Nat Commun, 11, 2020
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7ZIH
 | | Crystal structure of human tryptophan hydroxylase 1 in complex with inhibitor AG-01-128 | | Descriptor: | 8-(1~{H}-benzimidazol-2-ylmethyl)-3-ethyl-7-(phenylmethyl)purine-2,6-dione, DI(HYDROXYETHYL)ETHER, FE (III) ION, ... | | Authors: | Schuetz, A, Gogolin, A, Pfeifer, J, Mallow, K, Nazare, M, Specker, E, Heinemann, U. | | Deposit date: | 2022-04-08 | | Release date: | 2022-09-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.46890831 Å) | | Cite: | Structure-Based Design of Xanthine-Benzimidazole Derivatives as Novel and Potent Tryptophan Hydroxylase Inhibitors.
J.Med.Chem., 65, 2022
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7ZIK
 | | Crystal structure of human tryptophan hydroxylase 1 in complex with inhibitor LP533401 | | Descriptor: | (2~{R})-2-azanyl-3-[4-[2-azanyl-6-[(1~{R})-1-[4-chloranyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-tris(fluoranyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid, FE (III) ION, Tryptophan 5-hydroxylase 1 | | Authors: | Schuetz, A, Heinemann, U. | | Deposit date: | 2022-04-08 | | Release date: | 2022-09-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.58925915 Å) | | Cite: | Structure-Based Design of Xanthine-Benzimidazole Derivatives as Novel and Potent Tryptophan Hydroxylase Inhibitors.
J.Med.Chem., 65, 2022
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7ZII
 | | Crystal structure of human tryptophan hydroxylase 1 in complex with inhibitor KM-05-193 | | Descriptor: | 8-(5~{H}-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-7-(phenylmethyl)-3-propyl-purine-2,6-dione, FE (III) ION, GLYCEROL, ... | | Authors: | Schuetz, A, Mallow, K, Nazare, M, Specker, E, Heinemann, U. | | Deposit date: | 2022-04-08 | | Release date: | 2022-09-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.6280005 Å) | | Cite: | Structure-Based Design of Xanthine-Benzimidazole Derivatives as Novel and Potent Tryptophan Hydroxylase Inhibitors.
J.Med.Chem., 65, 2022
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7ZIJ
 | | Crystal structure of human tryptophan hydroxylase 1 in complex with inhibitor KM-05-080 | | Descriptor: | 8-(1~{H}-benzimidazol-2-ylmethyl)-3-cyclopropyl-7-(phenylmethyl)purine-2,6-dione, FE (III) ION, Tryptophan 5-hydroxylase 1 | | Authors: | Schuetz, A, Mallow, K, Nazare, M, Specker, E, Heinemann, U. | | Deposit date: | 2022-04-08 | | Release date: | 2022-09-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.94678366 Å) | | Cite: | Structure-Based Design of Xanthine-Benzimidazole Derivatives as Novel and Potent Tryptophan Hydroxylase Inhibitors.
J.Med.Chem., 65, 2022
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7ZIG
 | | Crystal structure of human tryptophan hydroxylase 1 in complex with inhibitor KM-05-060 | | Descriptor: | (2~{R})-2-azanyl-5-[[2-[[3-methyl-2,6-bis(oxidanylidene)-7-(phenylmethyl)purin-8-yl]methyl]-1~{H}-benzimidazol-5-yl]amino]-5-oxidanylidene-pentanoic acid, FE (III) ION, Tryptophan 5-hydroxylase 1 | | Authors: | Schuetz, A, Mallow, K, Nazare, M, Specker, E, Heinemann, U. | | Deposit date: | 2022-04-08 | | Release date: | 2022-09-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.808885 Å) | | Cite: | Structure-Based Design of Xanthine-Benzimidazole Derivatives as Novel and Potent Tryptophan Hydroxylase Inhibitors.
J.Med.Chem., 65, 2022
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6PSA
 | | PIE12 D-PEPTIDE AGAINST HIV ENTRY (IN COMPLEX WITH IQN17 Q577R RESISTANCE MUTANT) | | Descriptor: | CHLORIDE ION, IQN17, PIE12 D-peptide | | Authors: | Hill, C.P, Whitby, F.G, Kay, M, Weinstock, M. | | Deposit date: | 2019-07-12 | | Release date: | 2020-02-05 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Characterization of resistance to a potent D-peptide HIV entry inhibitor.
Retrovirology, 16, 2019
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8VXQ
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1EA5
 | | NATIVE ACETYLCHOLINESTERASE (E.C. 3.1.1.7) FROM TORPEDO CALIFORNICA at 1.8A resolution | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE | | Authors: | Harel, M, Weik, M, Silman, I, Sussman, J.L. | | Deposit date: | 2000-11-06 | | Release date: | 2000-11-08 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | X-Ray Structures of Torpedo Californica Acetylcholinesterase Complexed with (+)-Huperzine a and (-)-Huperzine B: Structural Evidence for an Active Site Rearrangement
Biochemistry, 41, 2002
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5CGD
 | | Structure of the human class C GPCR metabotropic glutamate receptor 5 transmembrane domain in complex with the negative allosteric modulator 3-chloro-5-[6-(5-fluoropyridin-2-yl)pyrimidin-4-yl]benzonitrile - (HTL14242) | | Descriptor: | 3-chloro-5-[6-(5-fluoropyridin-2-yl)pyrimidin-4-yl]benzonitrile, Metabotropic glutamate receptor 5,Endolysin,Metabotropic glutamate receptor 5, OLEIC ACID | | Authors: | Christopher, J.A, Aves, S.J, Bennett, K.A, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Okrasa, K, Serrano-Vega, M.J, Tehan, B.G, Wiggin, G.R, Congreve, M. | | Deposit date: | 2015-07-09 | | Release date: | 2015-08-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.603 Å) | | Cite: | Fragment and Structure-Based Drug Discovery for a Class C GPCR: Discovery of the mGlu5 Negative Allosteric Modulator HTL14242 (3-Chloro-5-[6-(5-fluoropyridin-2-yl)pyrimidin-4-yl]benzonitrile).
J.Med.Chem., 58, 2015
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5CGC
 | | Structure of the human class C GPCR metabotropic glutamate receptor 5 transmembrane domain in complex with the negative allosteric modulator 3-chloro-4-fluoro-5-[6-(1H-pyrazol-1-yl)pyrimidin-4-yl]benzonitrile | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-chloro-4-fluoro-5-[6-(1H-pyrazol-1-yl)pyrimidin-4-yl]benzonitrile, Metabotropic glutamate receptor 5,Endolysin,Metabotropic glutamate receptor 5, ... | | Authors: | Christopher, J.A, Aves, S.J, Bennett, K.A, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Okrasa, K, Serrano-Vega, M.J, Tehan, B.G, Wiggin, G.R, Congreve, M. | | Deposit date: | 2015-07-09 | | Release date: | 2015-08-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.101 Å) | | Cite: | Fragment and Structure-Based Drug Discovery for a Class C GPCR: Discovery of the mGlu5 Negative Allosteric Modulator HTL14242 (3-Chloro-5-[6-(5-fluoropyridin-2-yl)pyrimidin-4-yl]benzonitrile).
J.Med.Chem., 58, 2015
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5KPM
 | | Glycogen Synthase Kinase 3 beta Complexed with BRD3731 | | Descriptor: | (4~{S})-3-(2,2-dimethylpropyl)-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one, Glycogen synthase kinase-3 beta | | Authors: | Lakshminarasimhan, D, White, A, Nadupalli, A, Suto, R.K. | | Deposit date: | 2016-07-04 | | Release date: | 2018-03-14 | | Last modified: | 2018-03-21 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | Exploiting an Asp-Glu "switch" in glycogen synthase kinase 3 to design paralog-selective inhibitors for use in acute myeloid leukemia.
Sci Transl Med, 10, 2018
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5KPL
 | | Glycogen Synthase Kinase 3 beta Complexed with BRD0705 | | Descriptor: | (4~{S})-4-ethyl-7,7-dimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one, Glycogen synthase kinase-3 beta | | Authors: | Lakshminarasimhan, D, White, A, Nadupalli, A, Suto, R.K. | | Deposit date: | 2016-07-04 | | Release date: | 2018-03-14 | | Last modified: | 2018-03-21 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Exploiting an Asp-Glu "switch" in glycogen synthase kinase 3 to design paralog-selective inhibitors for use in acute myeloid leukemia.
Sci Transl Med, 10, 2018
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5KPK
 | | Glycogen Synthase Kinase 3 beta Complexed with BRD0209 | | Descriptor: | (4~{S})-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one, Glycogen synthase kinase-3 beta | | Authors: | Lakshminarasimhan, D, White, A, Nadupalli, A, Suto, R.K. | | Deposit date: | 2016-07-04 | | Release date: | 2018-03-14 | | Last modified: | 2018-03-21 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Exploiting an Asp-Glu "switch" in glycogen synthase kinase 3 to design paralog-selective inhibitors for use in acute myeloid leukemia.
Sci Transl Med, 10, 2018
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