7Q2E
 
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5WYB
 | | Structure of Pseudomonas aeruginosa DspI | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, ACETATE ION, Probable enoyl-CoA hydratase/isomerase | | Authors: | Liu, L, Peng, C, Li, T, Li, C, He, L, Song, Y, Zhu, Y, Shen, Y, Bao, R. | | Deposit date: | 2017-01-12 | | Release date: | 2018-01-17 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structural and functional studies on Pseudomonas aeruginosa DspI: implications for its role in DSF biosynthesis.
Sci Rep, 8, 2018
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2RA8
 | | Crystal structure of the Q64V53_BACFR protein from Bacteroides fragilis. Northeast Structural Genomics Consortium target BfR43 | | Descriptor: | Uncharacterized protein Q64V53_BACFR | | Authors: | Vorobiev, S.M, Abashidze, M, Seetharaman, J, Wang, D, Cunningham, K, Maglaqui, M, Owens, L, Xiao, R, Acton, T.B, Montelione, G.T, Hunt, J.F, Tong, L, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2007-09-14 | | Release date: | 2007-09-25 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal structure of the Q64V53_BACFR protein from Bacteroides fragilis.
To be Published
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2RB6
 | | X-Ray structure of the protein Q8EI81. Northeast Structural Genomics Consortium target SoR78A | | Descriptor: | Uncharacterized protein | | Authors: | Kuzin, A.P, Su, M, Seetharaman, J, Vorobiev, S.M, Wang, H, Mao, L, Cunningham, K, Xiao, R, Liu, J, Baran, M.C, Acton, T.B, Rost, B, Montelione, G.T, Hunt, J.F, Tong, L, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2007-09-18 | | Release date: | 2007-10-23 | | Last modified: | 2017-10-25 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | X-Ray structure of the protein Q8EI81.
To be Published
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5WXB
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5WY0
 | | Crystal structure of the methyltranferase domain of human HEN1 in complex with AdoMet | | Descriptor: | S-ADENOSYLMETHIONINE, Small RNA 2'-O-methyltransferase | | Authors: | Peng, L, Ma, J.B, Wu, L.G, Huang, Y. | | Deposit date: | 2017-01-10 | | Release date: | 2018-01-17 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.001 Å) | | Cite: | Identification of substrates of the small RNA methyltransferase Hen1 in mouse spermatogonial stem cells and analysis of its methyl-transfer domain
J. Biol. Chem., 293, 2018
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5WHC
 | | USP7 in complex with Cpd2 (4-(3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl)phenol) | | Descriptor: | 4-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]phenol, GLYCEROL, Ubiquitin carboxyl-terminal hydrolase 7 | | Authors: | Murray, J.M, Rouge, L. | | Deposit date: | 2017-07-16 | | Release date: | 2017-12-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.548 Å) | | Cite: | Discovery of Small-Molecule Inhibitors of Ubiquitin Specific Protease 7 (USP7) Using Integrated NMR and in Silico Techniques.
J. Med. Chem., 60, 2017
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5DXH
 | | p110alpha/p85alpha with compound 5 | | Descriptor: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, methyl {2-[4-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl}carbamate | | Authors: | Heffron, T.P, Heald, R.A, Ndubaku, C, Wei, B.Q, Augustin, M, Do, S, Edgar, K, Eigenbrot, C, Friedman, L, Gancia, E, Jackson, P.S, Jones, G, Kolesnikov, A, Lee, L.B, Lesnick, J.D, Lewis, C, McLean, N, Mortle, M, Nonomiya, J, Pang, J, Price, S, Prior, W.W, Salphati, L, Sideris, S, Staben, S, Steinbacher, S, Tsui, V, Wallin, J, Sampath, D, Olivero, A. | | Deposit date: | 2015-09-23 | | Release date: | 2016-01-27 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | The Rational Design of Selective Benzoxazepin Inhibitors of the alpha-Isoform of Phosphoinositide 3-Kinase Culminating in the Identification of (S)-2-((2-(1-Isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)oxy)propanamide (GDC-0326).
J.Med.Chem., 59, 2016
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3IDY
 | | Crystal structure of HIV-gp120 core in complex with CD4-binding site antibody b13, space group C2221 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Fab b13 heavy chain, Fab b13 light chain, ... | | Authors: | Chen, L, Kwon, Y.D, Zhou, T, Wu, X, O'Dell, S, Cavacini, L, Hessell, A.J, Pancera, M, Tang, M, Xu, L, Yang, Z.Y, Zhang, M.Y, Arthos, J, Burton, D.R, Dimitrov, D.S, Nabel, G.J, Posner, M, Sodroski, J, Wyatt, R, Mascola, J.R, Kwong, P.D. | | Deposit date: | 2009-07-22 | | Release date: | 2009-11-17 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structural basis of immune evasion at the site of CD4 attachment on HIV-1 gp120.
Science, 326, 2009
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5DXT
 | | p110alpha with GDC-0326 | | Descriptor: | (2S)-2-({2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}oxy)propanamide, 1,2-ETHANEDIOL, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Heffron, T.P, Heald, R.A, Ndubaku, C, Wei, B.Q, Augustin, M, Do, S, Edgar, K, Eigenbrot, C, Friedman, L, Gancia, E, Jackson, P.S, Jones, G, Kolesnikov, A, Lee, L.B, Lesnick, J.D, Lewis, C, McLean, N, Mortle, M, Nonomiya, J, Pang, J, Price, S, Prior, W.W, Salphati, L, Sideris, S, Staben, S.T, Steinbacher, S, Tsui, V, Wallin, J, Sampath, D, Olivero, A. | | Deposit date: | 2015-09-23 | | Release date: | 2016-01-27 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | The Rational Design of Selective Benzoxazepin Inhibitors of the alpha-Isoform of Phosphoinositide 3-Kinase Culminating in the Identification of (S)-2-((2-(1-Isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)oxy)propanamide (GDC-0326).
J.Med.Chem., 59, 2016
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2RD1
 | | X-Ray structure of the protein Q7CQI7. Northeast Structural Genomics Consortium target StR87A | | Descriptor: | Putative outer membrane lipoprotein | | Authors: | Kuzin, A.P, Su, M, Seetharaman, J, Vorobiev, S.M, Wang, D, Fang, Y, Owens, L, Mao, L.-C, Xiao, R, Liu, J, Baran, M.C, Acton, T.B, Rost, B, Montelione, G.T, Hunt, J.F, Tong, L, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2007-09-20 | | Release date: | 2007-10-09 | | Last modified: | 2018-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | X-Ray structure of the protein Q7CQI7.
To be Published
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8HEI
 | | Crystal structure of CTSB in complex with E64d | | Descriptor: | Cathepsin B, GLYCEROL, ethyl (3S)-3-hydroxy-4-({(2S)-4-methyl-1-[(3-methylbutyl)amino]-1-oxopentan-2-yl}amino)-4-oxobutanoate | | Authors: | Wang, H, Li, D, Sun, L, Yang, H. | | Deposit date: | 2022-11-08 | | Release date: | 2023-12-13 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structure-based discovery of dual pathway inhibitors for SARS-CoV-2 entry.
Nat Commun, 14, 2023
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8HET
 | | Crystal structure of CTSL in complex with E64d | | Descriptor: | Procathepsin L, ethyl (3S)-3-hydroxy-4-({(2S)-4-methyl-1-[(3-methylbutyl)amino]-1-oxopentan-2-yl}amino)-4-oxobutanoate | | Authors: | Wang, H, Shao, M, Sun, L, Yang, H. | | Deposit date: | 2022-11-08 | | Release date: | 2023-12-13 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-based discovery of dual pathway inhibitors for SARS-CoV-2 entry.
Nat Commun, 14, 2023
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8HD8
 | | Crystal structure of TMPRSS2 in complex with 212-148 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-carbamimidamidobenzoic acid, CALCIUM ION, ... | | Authors: | Wang, H, Liu, X, Sun, L, Yang, H. | | Deposit date: | 2022-11-03 | | Release date: | 2023-12-13 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure-based discovery of dual pathway inhibitors for SARS-CoV-2 entry.
Nat Commun, 14, 2023
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8HE9
 | | Crystal structure of CTSB in complex with K777 | | Descriptor: | Cathepsin B, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Wang, H, Li, D, Sun, L, Yang, H. | | Deposit date: | 2022-11-07 | | Release date: | 2023-12-13 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structure-based discovery of dual pathway inhibitors for SARS-CoV-2 entry.
Nat Commun, 14, 2023
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8HFV
 | | Crystal structure of CTSL in complex with K777 | | Descriptor: | CACODYLATE ION, Nalpha-[(4-methylpiperazin-1-yl)carbonyl]-N-[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]-L-phenylalaninamide, Procathepsin L, ... | | Authors: | Wang, H, Shao, M, Sun, L, Yang, H. | | Deposit date: | 2022-11-12 | | Release date: | 2023-12-13 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-based discovery of dual pathway inhibitors for SARS-CoV-2 entry.
Nat Commun, 14, 2023
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8P89
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8P88
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8HEN
 | | Crystal structure of CTSB in complex with 212-148 | | Descriptor: | 2-[4-[[(2~{S})-1-oxidanylidene-3-phenyl-1-[[(3~{S})-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]amino]propan-2-yl]carbamoyl]piperazin-1-yl]ethyl 4-carbamimidamidobenzoate, Cathepsin B, DIMETHYL SULFOXIDE, ... | | Authors: | Wang, H, Li, D, Sun, L, Yang, H. | | Deposit date: | 2022-11-08 | | Release date: | 2023-12-13 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure-based discovery of dual pathway inhibitors for SARS-CoV-2 entry.
Nat Commun, 14, 2023
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4OHL
 | | LEOPARD Syndrome-Associated SHP2/T468M mutant | | Descriptor: | Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Yu, Z.H, Zhang, R.Y, Walls, C.D, Chen, L, Zhang, S, Wu, L, Wang, L, Liu, S, Zhang, Z.Y. | | Deposit date: | 2014-01-17 | | Release date: | 2014-09-24 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Molecular basis of gain-of-function LEOPARD syndrome-associated SHP2 mutations.
Biochemistry, 53, 2014
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8OZ3
 | | Crystal structure of scFv ATOR 1017 bound to human 4-1BB | | Descriptor: | Single chain Fv, Tumor necrosis factor receptor superfamily member 9 | | Authors: | Hakansson, M, Von Schantz, L, Rose, N. | | Deposit date: | 2023-05-08 | | Release date: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | ATOR-1017 (evunzekibart), an Fc-gamma receptor conditional 4-1BB agonist designed for optimal safety and efficacy, activates exhausted T cells in combination with anti-PD-1.
Cancer Immunol.Immunother., 72, 2023
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6U7L
 | | 2.75 Angstrom Crystal Structure of Galactarate Dehydratase from Escherichia coli. | | Descriptor: | CALCIUM ION, CHLORIDE ION, Galactarate dehydratase (L-threo-forming) | | Authors: | Minasov, G, Shuvalova, L, Wawrzak, Z, Dubrovska, I, Kiryukhina, O, Endres, M, Satchell, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2019-09-03 | | Release date: | 2019-11-06 | | Last modified: | 2021-01-27 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Structure of galactarate dehydratase, a new fold in an enolase involved in bacterial fitness after antibiotic treatment.
Protein Sci., 29, 2020
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1NF1
 | | THE GAP RELATED DOMAIN OF NEUROFIBROMIN | | Descriptor: | PROTEIN (NEUROFIBROMIN) | | Authors: | Scheffzek, K, Ahmadian, M.R, Wiesmueller, L, Kabsch, W, Stege, P, Schmitz, F, Wittinghofer, A. | | Deposit date: | 1998-07-08 | | Release date: | 1999-07-20 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural analysis of the GAP-related domain from neurofibromin and its implications.
EMBO J., 17, 1998
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2RAQ
 | | Crystal structure of the MTH889 protein from Methanothermobacter thermautotrophicus. Northeast Structural Genomics Consortium target TT205 | | Descriptor: | CALCIUM ION, Conserved protein MTH889 | | Authors: | Forouhar, F, Su, M, Xu, X, Seetharaman, J, Mao, L, Xiao, R, Ma, L.-C, Conover, K, Baran, M.C, Acton, T.B, Montelione, G.T, Arrowsmith, C.H, Hunt, J.F, Tong, L, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2007-09-17 | | Release date: | 2007-10-16 | | Last modified: | 2018-01-24 | | Method: | X-RAY DIFFRACTION (3.11 Å) | | Cite: | Crystal structure of the MTH889 protein from Methanothermobacter thermautotrophicus.
To be Published
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8P6U
 | | Human carbonic anhydrase II containing 5-fluorotryptophanes | | Descriptor: | BENZOIC ACID, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | | Authors: | Pham, L.B.T, Costantino, A, Barbieri, L, Calderone, V, Luchinat, E, Banci, L. | | Deposit date: | 2023-05-30 | | Release date: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Controlling the incorporation of fluorinated amino acids in human cells and its structural impact.
Protein Sci., 33, 2024
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