8F03
 
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4LC0
 | | Identifying ligand binding hot spots in proteins using brominated fragments | | Descriptor: | AMMONIUM ION, Elongation factor Tu-A, MAGNESIUM ION, ... | | Authors: | Groftehauge, M.K, Therkelsen, M, Taaning, R, Skrydstrup, T, Morth, J.P, Nissen, P. | | Deposit date: | 2013-06-21 | | Release date: | 2013-09-11 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.221 Å) | | Cite: | Identifying ligand-binding hot spots in proteins using brominated fragments.
Acta Crystallogr.,Sect.F, 69, 2013
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5D81
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4NMD
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5D83
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8CYK
 | | Crystal structure of hallucinated protein HALC1_878 | | Descriptor: | HALC1_878 | | Authors: | Ragotte, R.J, Bera, A.K, Milles, L.F, Wicky, B.I.M, Baker, D. | | Deposit date: | 2022-05-23 | | Release date: | 2022-09-28 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Robust deep learning-based protein sequence design using ProteinMPNN.
Science, 378, 2022
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5DAA
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5DUJ
 | | Crystal structure of ldtMt2 in complex with Faropenem adduct | | Descriptor: | (2R,5R)-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-5-[(2R)-tetrahydrofuran-2-yl]-2,5-dihydro-1,3-thiazole-4-carboxylic acid, BETA-MERCAPTOETHANOL, L,D-transpeptidase 2, ... | | Authors: | Kumar, P, Lamichhane, G. | | Deposit date: | 2015-09-18 | | Release date: | 2016-09-28 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Non-classical transpeptidases yield insight into new antibacterials.
Nat. Chem. Biol., 13, 2017
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5E6F
 | | Canarypox virus resolvase | | Descriptor: | CNPV261 Holliday junction resolvase protein, D(-)-TARTARIC ACID, MAGNESIUM ION | | Authors: | Li, H, Hwang, Y, Perry, K, Bushman, F.D, Van Duyne, G.D. | | Deposit date: | 2015-10-09 | | Release date: | 2016-03-30 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure and Metal Binding Properties of a Poxvirus Resolvase.
J.Biol.Chem., 291, 2016
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5E7J
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4O0A
 | | Fragment-Based Discovery of a Potent Inhibitor of Replication Protein A Protein-Protein Interactions | | Descriptor: | 5-{4-[({[4-(5-carboxyfuran-2-yl)-2-chlorophenyl]carbonothioyl}amino)methyl]phenyl}-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid, Replication protein A 70 kDa DNA-binding subunit | | Authors: | Feldkamp, M.D, Frank, A.O, Kennedy, J.P, Waterson, A.G, Olejniczak, E.T, Pelz, N.F, Patrone, J.D, Vangamudi, B, Camper, D.V, Rossanese, O.W, Fesik, S.W, Chazin, W.J. | | Deposit date: | 2013-12-13 | | Release date: | 2014-01-08 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Discovery of a potent inhibitor of replication protein a protein-protein interactions using a fragment-linking approach.
J. Med. Chem., 56, 2013
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5D82
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5DU7
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5E1I
 | | Crystal structure of Mycobacterium tuberculosis L,D-transpeptidase 2 with carbapenem drug T210 | | Descriptor: | (2S,3R,4R)-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-4-(methylsulfanyl)-3,4-dihydro-2H-pyrrole-5-carboxylic acid, GLYCEROL, L,D-transpeptidase 2, ... | | Authors: | Kumar, P, Ginell, S.L, Lamichhane, G. | | Deposit date: | 2015-09-29 | | Release date: | 2016-10-12 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.003 Å) | | Cite: | Non-classical transpeptidases yield insight into new antibacterials.
Nat. Chem. Biol., 13, 2017
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7KP1
 | | CD1a-42:2 SM binary complex | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Beta-2-microglobulin, T-cell surface glycoprotein CD1a, ... | | Authors: | Wegrecki, M, Le Nours, J, Rossjohn, J. | | Deposit date: | 2020-11-10 | | Release date: | 2021-05-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | CD1a selectively captures endogenous cellular lipids that broadly block T cell response.
J.Exp.Med., 218, 2021
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7KP0
 | | CD1a-42:1 SM binary complex | | Descriptor: | (4R,7S)-4-hydroxy-7-[(1S,2E)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-4,9-dioxo-3,5-dioxa-8-aza-4lambda~5~-phosphadotriacontan-1-aminium, 1,2-ETHANEDIOL, Beta-2-microglobulin, ... | | Authors: | Wegrecki, M, Le Nours, J, Rossjohn, J. | | Deposit date: | 2020-11-10 | | Release date: | 2021-05-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | CD1a selectively captures endogenous cellular lipids that broadly block T cell response.
J.Exp.Med., 218, 2021
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5BU4
 | | RIBONUCLEASE T1 COMPLEX WITH 2'GMP | | Descriptor: | CALCIUM ION, GUANOSINE-2'-MONOPHOSPHATE, PROTEIN (RIBONUCLEASE T1) | | Authors: | Loris, R, Devos, S, Langhorst, U, Decanniere, K, Bouckaert, J, Maes, D, Transue, T.R, Steyaert, J. | | Deposit date: | 1998-09-15 | | Release date: | 1998-09-23 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Conserved water molecules in a large family of microbial ribonucleases.
Proteins, 36, 1999
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7KOZ
 | | CD1a-36:2 SM binary complex | | Descriptor: | (4S,7S,17Z)-4-hydroxy-7-[(1S,2E)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-4,9-dioxo-3,5-dioxa-8-aza-4lambda~5~-phosphahexacos-17-en-1-aminium, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Wegrecki, M, Le Nours, J, Rossjohn, J. | | Deposit date: | 2020-11-10 | | Release date: | 2021-05-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | CD1a selectively captures endogenous cellular lipids that broadly block T cell response.
J.Exp.Med., 218, 2021
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5ANS
 | | Potent and selective inhibitors of MTH1 probe its role in cancer cell survival | | Descriptor: | 1-[4-amino-2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol, 7,8-DIHYDRO-8-OXOGUANINE TRIPHOSPHATASE | | Authors: | Kettle, J.G, Alwan, H, Bista, M, Breed, J, Kack, H, Eckersley, K, Foote, K.M, Fillery, S, Goodwin, L, Jones, D, Lau, A, Nissink, J.W.M, Read, J, Scott, J, Taylor, B, Walker, G, Wissler, L. | | Deposit date: | 2015-09-08 | | Release date: | 2016-03-02 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Potent and Selective Inhibitors of Mth1 Probe its Role in Cancer Cell Survival.
J.Med.Chem., 59, 2016
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5ANU
 | | MTH1 in complex with compound 15 | | Descriptor: | 13-(METHYLAMINO)-23,24,25-TRIOXA-17,18,19,21-TETRAZATETRACYCLO-TRICOSA-1(3),2(10),4(11),12(14),13(18),16(19)-HEXAN-15-ONE, 7,8-DIHYDRO-8-OXOGUANINE TRIPHOSPHATASE, DIMETHYL SULFOXIDE | | Authors: | Read, J.A, Breed, J. | | Deposit date: | 2015-09-08 | | Release date: | 2016-03-02 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Potent and Selective Inhibitors of Mth1 Probe its Role in Cancer Cell Survival.
J.Med.Chem., 59, 2016
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5ANW
 | | MTH1 in complex with compound 24 | | Descriptor: | 2-[4-(2-AMINOQUINAZOLIN-4-YL)PHENYL]-N,N-DIMETHYL-ACETAMIDE, 7,8-DIHYDRO-8-OXOGUANINE TRIPHOSPHATASE | | Authors: | Read, J.A, Breed, J. | | Deposit date: | 2015-09-08 | | Release date: | 2016-03-02 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | Potent and Selective Inhibitors of Mth1 Probe its Role in Cancer Cell Survival.
J.Med.Chem., 59, 2016
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5DZJ
 | | Crystal structure of Mycobacterium tuberculosis L,D-transpeptidase 2 with carbapenem drug T206 in conformation A | | Descriptor: | (2~{R},3~{R},4~{R})-4-methyl-3-(2-oxidanylidene-2-propoxy-ethyl)sulfanyl-5-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-2-carboxylic acid, L,D-transpeptidase 2 | | Authors: | Kumar, P, Ginell, S.L, Lamichhane, G. | | Deposit date: | 2015-09-25 | | Release date: | 2016-10-05 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.095 Å) | | Cite: | Non-classical transpeptidases yield insight into new antibacterials.
Nat. Chem. Biol., 13, 2017
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4LRF
 | | Phosphopentomutase S154G variant soaked with ribose 5-phosphate | | Descriptor: | 5-O-phosphono-alpha-D-ribofuranose, GLYCEROL, MANGANESE (II) ION, ... | | Authors: | Birmingham, W.A, Starbird, C.A, Panosian, T.D, Nannemann, D.P, Iverson, T.M, Bachmann, B.O. | | Deposit date: | 2013-07-19 | | Release date: | 2013-07-31 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Bioretrosynthetic construction of a didanosine biosynthetic pathway.
Nat.Chem.Biol., 10, 2014
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8FT8
 | | The von Willebrand factor A domain of human capillary morphogenesis gene II, flexibly fused to the 1TEL crystallization chaperone, Thr-Val linker variant, SUMO tag-free preparation | | Descriptor: | CHLORIDE ION, GLYCEROL, POTASSIUM ION, ... | | Authors: | Gajjar, P.L, Litchfield, C.M, Callahan, M, Redd, N, Doukov, T, Moody, J.D. | | Deposit date: | 2023-01-11 | | Release date: | 2023-03-01 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Increasing the bulk of the 1TEL-target linker and retaining the 10×His tag in a 1TEL-CMG2-vWa construct improves crystal order and diffraction limits.
Acta Crystallogr D Struct Biol, 79, 2023
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8FZ4
 | | The von Willebrand factor A domain of Anthrax toxin receptor 2 | | Descriptor: | Anthrax toxin receptor 2, CHLORIDE ION, MAGNESIUM ION | | Authors: | Pedroza-Romo, M.J, Soleimani, S, Lewis, A, Smith, T, Brown, S, Doukov, T, Moody, J.D. | | Deposit date: | 2023-01-27 | | Release date: | 2023-03-01 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Increasing the bulk of the 1TEL-target linker and retaining the 10×His tag in a 1TEL-CMG2-vWa construct improves crystal order and diffraction limits.
Acta Crystallogr D Struct Biol, 79, 2023
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