8FWA
 
 | | Phycocyanin structure from a modular droplet injector for serial femtosecond crystallography | | Descriptor: | C-phycocyanin alpha chain, C-phycocyanin beta chain, PHYCOCYANOBILIN, ... | | Authors: | Botha, S, Doppler, D.L, Sonker, M, Egatz-Gomez, A, Grieco, A, Zaare, S, Jernigan, R, Meza-Aguilar, J.D, Rabbani, M.T, Manna, A, Alvarez, R, Karpos, K, Cruz Villarreal, J, Nelson, G, Ketawala, G.K, Pey, A.L, Ruiz-Fresneda, M.A, Pacheco-Garcia, J.L, Nazari, R, Sierra, R, Hunter, M.S, Batyuk, A, Kupitz, C.J, Sublett, R.E, Lisova, S, Mariani, V, Boutet, S, Fromme, R, Grant, T.D, Fromme, P, Kirian, R.A, Martin-Garcia, J.M, Ros, A. | | Deposit date: | 2023-01-20 | | Release date: | 2023-06-28 | | Last modified: | 2023-07-12 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Modular droplet injector for sample conservation providing new structural insight for the conformational heterogeneity in the disease-associated NQO1 enzyme.
Lab Chip, 23, 2023
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6ME9
 | | XFEL crystal structure of human melatonin receptor MT2 in complex with ramelteon | | Descriptor: | N-{2-[(8S)-1,6,7,8-tetrahydro-2H-indeno[5,4-b]furan-8-yl]ethyl}propanamide, Soluble cytochrome b562,Melatonin receptor type 1B,Rubredoxin, ZINC ION | | Authors: | Johansson, L.C, Stauch, B, McCorvy, J, Han, G.W, Patel, N, Batyuk, A, Gati, C, Li, C, Grandner, J, Hao, S, Olsen, R.H.J, Tribo, A.R, Zaare, S, Zhu, L, Zatsepin, N.A, Weierstall, U, Liu, W, Roth, B.L, Katritch, V, Cherezov, V. | | Deposit date: | 2018-09-05 | | Release date: | 2019-04-24 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | XFEL structures of the human MT2melatonin receptor reveal the basis of subtype selectivity.
Nature, 569, 2019
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6ME7
 | | XFEL crystal structure of human melatonin receptor MT2 (H208A) in complex with 2-phenylmelatonin | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, N-[2-(5-methoxy-2-phenyl-1H-indol-3-yl)ethyl]acetamide, Soluble cytochrome b562,Melatonin receptor type 1B,Rubredoxin, ... | | Authors: | Johansson, L.C, Stauch, B, McCorvy, J, Han, G.W, Patel, N, Batyuk, A, Gati, C, Li, C, Grandner, J, Hao, S, Olsen, R.H.J, Tribo, A.R, Zaare, S, Zhu, L, Zatsepin, N.A, Weierstall, U, Liu, W, Roth, B.L, Katritch, V, Cherezov, V. | | Deposit date: | 2018-09-05 | | Release date: | 2019-04-24 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | XFEL structures of the human MT2melatonin receptor reveal the basis of subtype selectivity.
Nature, 569, 2019
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6ME6
 | | XFEL crystal structure of human melatonin receptor MT2 in complex with 2-phenylmelatonin | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, N-[2-(5-methoxy-2-phenyl-1H-indol-3-yl)ethyl]acetamide, Soluble cytochrome b562,Melatonin receptor type 1B,Rubredoxin, ... | | Authors: | Johansson, L.C, Stauch, B, McCorvy, J, Han, G.W, Patel, N, Batyuk, A, Gati, C, Li, C, Grandner, J, Hao, S, Olsen, R.H.J, Tribo, A.R, Zaare, S, Zhu, L, Zatsepin, N.A, Weierstall, U, Liu, W, Roth, B.L, Katritch, V, Cherezov, V. | | Deposit date: | 2018-09-05 | | Release date: | 2019-04-24 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | XFEL structures of the human MT2melatonin receptor reveal the basis of subtype selectivity.
Nature, 569, 2019
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6ME8
 | | XFEL crystal structure of human melatonin receptor MT2 (N86D) in complex with 2-phenylmelatonin | | Descriptor: | N-[2-(5-methoxy-2-phenyl-1H-indol-3-yl)ethyl]acetamide, Soluble cytochrome b562,Melatonin receptor type 1B,Rubredoxin, ZINC ION | | Authors: | Johansson, L.C, Stauch, B, McCorvy, J, Han, G.W, Patel, N, Batyuk, A, Gati, C, Li, C, Grandner, J, Hao, S, Olsen, R.H.J, Tribo, A.R, Zaare, S, Zhu, L, Zatsepin, N.A, Weierstall, U, Liu, W, Roth, B.L, Katritch, V, Cherezov, V. | | Deposit date: | 2018-09-05 | | Release date: | 2019-04-24 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | XFEL structures of the human MT2melatonin receptor reveal the basis of subtype selectivity.
Nature, 569, 2019
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5O68
 | | Crystal Structure of the Pseudomonas functional amyloid secretion protein FapF - R157A mutant | | Descriptor: | (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, FapF, LAURYL DIMETHYLAMINE-N-OXIDE | | Authors: | Rouse, S.L, Hare, S, Lambert, S, Morgan, R.M.L, Hawthorne, W.J, Berry, J, Matthews, S.J. | | Deposit date: | 2017-06-05 | | Release date: | 2017-08-23 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (3.08 Å) | | Cite: | A new class of hybrid secretion system is employed in Pseudomonas amyloid biogenesis.
Nat Commun, 8, 2017
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5O67
 | | Crystal structure of the FapF polypeptide transporter - F103A mutant | | Descriptor: | (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, FapF, LAURYL DIMETHYLAMINE-N-OXIDE | | Authors: | Rouse, S.L, Hare, S, Lambert, S, Morgan, R.M.L, Hawthorne, W.J, Berry, J, Matthews, S.J. | | Deposit date: | 2017-06-05 | | Release date: | 2017-08-23 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.84 Å) | | Cite: | A new class of hybrid secretion system is employed in Pseudomonas amyloid biogenesis.
Nat Commun, 8, 2017
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5O65
 | | Crystal Structure of the Pseudomonas functional amyloid secretion protein FapF | | Descriptor: | (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, FapF, LAURYL DIMETHYLAMINE-N-OXIDE, ... | | Authors: | Rouse, S.L, Hare, S, Lambert, S, Morgan, R.M.L, Hawthorne, W.J, Berry, J, Matthews, S.J. | | Deposit date: | 2017-06-05 | | Release date: | 2017-08-23 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | A new class of hybrid secretion system is employed in Pseudomonas amyloid biogenesis.
Nat Commun, 8, 2017
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6Y2K
 | | Crystal structure of beta-galactosidase from the psychrophilic Marinomonas ef1 | | Descriptor: | CHLORIDE ION, GLYCEROL, beta-galactosidase | | Authors: | Mangiagalli, M, Lapi, M, Maione, S, Orlando, M, Brocca, S, Pesce, A, Barbiroli, A, Pucciarelli, S, Camilloni, C, Lotti, M. | | Deposit date: | 2020-02-16 | | Release date: | 2020-05-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The co-existence of cold activity and thermal stability in an Antarctic GH42 beta-galactosidase relies on its hexameric quaternary arrangement.
Febs J., 288, 2021
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7QFU
 | | Crystal Structure of AtlA catalytic domain from Enterococcus feacalis | | Descriptor: | GLYCEROL, Peptidoglycan hydrolase | | Authors: | Zamboni, V, Barelier, S, Dixon, R, Galley, N, Ghanem, A, Cahuzac, H, Salamaga, B, Davis, P.J, Mesnage, S, Vincent, F. | | Deposit date: | 2021-12-06 | | Release date: | 2022-09-21 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Molecular basis for substrate recognition and septum cleavage by AtlA, the major N-acetylglucosaminidase of Enterococcus faecalis.
J.Biol.Chem., 298, 2022
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5M2F
 | | Crystal structure of human AKR1B10 complexed with NADP+ and the synthetic retinoid UVI2008 | | Descriptor: | 1,2-ETHANEDIOL, 3-bromo-4-[(1E)-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl]benzoic acid, Aldo-keto reductase family 1 member B10, ... | | Authors: | Ruiz, F.X, Cousido-Siah, A, Mitschler, A, Porte, S, Alvarez, S, Dominguez, M, Alvarez, R, de Lera, A.R, Pares, X, Farres, J, Podjarny, A. | | Deposit date: | 2016-10-12 | | Release date: | 2017-02-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.503 Å) | | Cite: | Structural basis for the inhibition of AKR1B10 by the C3 brominated TTNPB derivative UVI2008.
Chem. Biol. Interact., 276, 2017
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5O4A
 | | Human FGF in complex with a covalent inhibitor | | Descriptor: | Fibroblast growth factor receptor 1, GLYCEROL, SULFATE ION, ... | | Authors: | Debreczeni, J, Breed, J, Mukherjee, H, Aquila, B, Kaiser, C, Tentarelli, S, Whitty, A, Grimster, N. | | Deposit date: | 2017-05-26 | | Release date: | 2018-02-07 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | A study of the reactivity of S(VI)-F containing warheads with nucleophilic amino-acid side chains under physiological conditions.
Org. Biomol. Chem., 15, 2017
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5O49
 | | Human FGF in complex with a covalent inhibitor | | Descriptor: | Fibroblast growth factor receptor 1, SULFATE ION, [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl 3-fluorosulfonylbenzoate | | Authors: | Debreczeni, J, Breed, J, Mukherjee, H, Aquila, B, Kaiser, C, Tentarelli, S, Whitty, A, Grimster, N. | | Deposit date: | 2017-05-26 | | Release date: | 2018-02-07 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | A study of the reactivity of S(VI)-F containing warheads with nucleophilic amino-acid side chains under physiological conditions.
Org. Biomol. Chem., 15, 2017
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7BHS
 | | Crystal structure of MAT2a with quinazoline fragment 2 bound in the allosteric site | | Descriptor: | 6-chloranyl-2-methoxy-4-phenyl-quinazoline, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2 | | Authors: | Schimpl, M, De Fusco, C, Borjesson, U, Cheung, T, Collie, I, Evans, L, Narasimhan, P, Stubbs, C, Vazquez-Chantada, M, Wagner, D.J, Grondine, M, Tentarelli, S, Underwood, E, Argyrou, A, Bagal, S, Chiarparin, E, Robb, G, Scott, J.S. | | Deposit date: | 2021-01-11 | | Release date: | 2021-04-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model.
J.Med.Chem., 64, 2021
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7BHU
 | | Crystal structure of MAT2a with elaborated fragment 26 bound in the allosteric site | | Descriptor: | 1,2-ETHANEDIOL, 7-chloranyl-4-(dimethylamino)-1-(2-hydroxyethyl)quinazolin-2-one, S-ADENOSYLMETHIONINE, ... | | Authors: | Schimpl, M, De Fusco, C, Borjesson, U, Cheung, T, Collie, I, Evans, L, Narasimhan, P, Stubbs, C, Vazquez-Chantada, M, Wagner, D.J, Grondine, M, Tentarelli, S, Underwood, E, Argyrou, A, Bagal, S, Chiarparin, E, Robb, G, Scott, J.S. | | Deposit date: | 2021-01-11 | | Release date: | 2021-04-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model.
J.Med.Chem., 64, 2021
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7BHW
 | | Crystal structure of MAT2a bound to allosteric inhibitor (compound 29) | | Descriptor: | 7-chloranyl-4-(dimethylamino)-1-(3-methylphenyl)quinazolin-2-one, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2 | | Authors: | Schimpl, M, De Fusco, C, Borjesson, U, Cheung, T, Collie, I, Evans, L, Narasimhan, P, Stubbs, C, Vazquez-Chantada, M, Wagner, D.J, Grondine, M, Tentarelli, S, Underwood, E, Argyrou, A, Bagal, S, Chiarparin, E, Robb, G, Scott, J.S. | | Deposit date: | 2021-01-11 | | Release date: | 2021-04-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model.
J.Med.Chem., 64, 2021
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7BHR
 | | Crystal structure of MAT2a with triazinone fragment 1 bound in the allosteric site | | Descriptor: | 4-(dimethylamino)-6-ethoxy-1~{H}-1,3,5-triazin-2-one, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2 | | Authors: | Schimpl, M, De Fusco, C, Borjesson, U, Cheung, T, Collie, I, Evans, L, Narasimhan, P, Stubbs, C, Vazquez-Chantada, M, Wagner, D.J, Grondine, M, Tentarelli, S, Underwood, E, Argyrou, A, Bagal, S, Chiarparin, E, Robb, G, Scott, J.S. | | Deposit date: | 2021-01-11 | | Release date: | 2021-04-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.08 Å) | | Cite: | Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model.
J.Med.Chem., 64, 2021
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7BHV
 | | Crystal structure of MAT2a bound to allosteric inhibitor and in vivo tool compound 28 | | Descriptor: | 7-chloranyl-4-(dimethylamino)-1-phenyl-quinazolin-2-one, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2 | | Authors: | Schimpl, M, De Fusco, C, Borjesson, U, Cheung, T, Collie, I, Evans, L, Narasimhan, P, Stubbs, C, Vazquez-Chantada, M, Wagner, D.J, Grondine, M, Tentarelli, S, Underwood, E, Argyrou, A, Bagal, S, Chiarparin, E, Robb, G, Scott, J.S. | | Deposit date: | 2021-01-11 | | Release date: | 2021-04-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model.
J.Med.Chem., 64, 2021
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7BHT
 | | Crystal structure of MAT2a with quinazolinone fragment 5 bound in the allosteric site | | Descriptor: | 7-chloranyl-4-(dimethylamino)-1~{H}-quinazolin-2-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Schimpl, M, De Fusco, C, Borjesson, U, Cheung, T, Collie, I, Evans, L, Narasimhan, P, Stubbs, C, Vazquez-Chantada, M, Wagner, D.J, Grondine, M, Tentarelli, S, Underwood, E, Argyrou, A, Bagal, S, Chiarparin, E, Robb, G, Scott, J.S. | | Deposit date: | 2021-01-11 | | Release date: | 2021-04-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.052 Å) | | Cite: | Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model.
J.Med.Chem., 64, 2021
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7BHX
 | | Crystal structure of MAT2a bound to allosteric inhibitor (compound 31) | | Descriptor: | 7-chloranyl-4-(dimethylamino)-1-pyridin-3-yl-quinazolin-2-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Schimpl, M, De Fusco, C, Borjesson, U, Cheung, T, Collie, I, Evans, L, Narasimhan, P, Stubbs, C, Vazquez-Chantada, M, Wagner, D.J, Grondine, M, Tentarelli, S, Underwood, E, Argyrou, A, Bagal, S, Chiarparin, E, Robb, G, Scott, J.S. | | Deposit date: | 2021-01-11 | | Release date: | 2021-04-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.08 Å) | | Cite: | Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model.
J.Med.Chem., 64, 2021
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8PAQ
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4ZER
 | | Crystal structure of the Onc112 antimicrobial peptide bound to the Thermus thermophilus 70S ribosome | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 16s ribosomal RNA, 23s ribosomal RNA, ... | | Authors: | Seefeldt, A.C, Nguyen, F, Antunes, S, Perebaskine, N, Graf, M, Arenz, S, Inampudi, K.K, Douat, C, Guichard, G, Wilson, D.N, Innis, C.A. | | Deposit date: | 2015-04-20 | | Release date: | 2015-05-20 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | The proline-rich antimicrobial peptide Onc112 inhibits translation by blocking and destabilizing the initiation complex.
Nat.Struct.Mol.Biol., 22, 2015
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2JA3
 | | Cytoplasmic Domain of the Human Chloride Transporter ClC-5 in complex with ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CHLORIDE CHANNEL PROTEIN 5 | | Authors: | Meyer, S, Savaresi, S, Forster, I.C, Dutzler, R. | | Deposit date: | 2006-11-21 | | Release date: | 2007-01-04 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | Nucleotide Recognition by the Cytoplasmic Domain of the Human Chloride Transporter Clc-5
Nat.Struct.Mol.Biol., 14, 2006
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6H5Y
 | | PM1 mutant, 7D5 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, COPPER (II) ION, Laccase, ... | | Authors: | Munoz, I.G, De Salas, F, Camarero, S. | | Deposit date: | 2018-07-25 | | Release date: | 2019-08-14 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Advanced Synthesis of Conductive Polyaniline Using Laccase as Biocatalyst.
PLoS ONE, 11, 2016
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5N0M
 | | hPAD4 crystal complex with BB-F-amidine | | Descriptor: | CALCIUM ION, Protein-arginine deiminase type-4, SULFATE ION, ... | | Authors: | Beaumont, E, Kerry, P, Thompson, P, Muth, A, Subramanian, V, Nagar, M, Srinath, H, Clancy, K, Parelkar, S. | | Deposit date: | 2017-02-03 | | Release date: | 2017-05-24 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Development of a Selective Inhibitor of Protein Arginine Deiminase 2.
J. Med. Chem., 60, 2017
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