2B6E
 
 | | X-Ray Crystal Structure of Protein HI1161 from Haemophilus influenzae. Northeast Structural Genomics Consortium Target IR63. | | Descriptor: | ACETIC ACID, Hypothetical UPF0152 protein HI1161 | | Authors: | Kuzin, A.P, Benach, J, Chen, Y, Acton, T, Xiao, R, Conover, K, Ma, L.-C, Kellie, R, Cunningham, K.E, Montelione, G, Hunt, J.F, Tong, L, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2005-10-01 | | Release date: | 2005-10-11 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | X-Ray structure of the different crystal form of the hypothetical UPF0152 protein HI1161: NESG target IR63
TO BE PUBLISHED
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2AJA
 | | X-Ray structure of an ankyrin repeat family protein Q5ZSV0 from Legionella pneumophila. Northeast Structural Genomics Consortium target LgR21. | | Descriptor: | ankyrin repeat family protein | | Authors: | Kuzin, A.P, Chen, Y, Acton, T, Xiao, R, Conover, K, Ma, C, Kellie, R, Montelione, G.T, Tong, L, Hunt, J.F, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2005-08-01 | | Release date: | 2005-08-16 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | X-Ray structure of an ankyrin repeat family protein Q5ZSV0 from Legionella pneumophila.
To be Published
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6V9Y
 | | Structure of TRPA1 bound with A-967079, PMAL-C8 | | Descriptor: | Transient receptor potential cation channel subfamily A member 1 | | Authors: | Zhao, J, Lin King, J.V, Paulsen, C.E, Cheng, Y, Julius, D. | | Deposit date: | 2019-12-16 | | Release date: | 2020-05-06 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Irritant-evoked activation and calcium modulation of the TRPA1 receptor.
Nature, 585, 2020
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6V9V
 | | Structure of TRPA1 modified by Bodipy-iodoacetamide with bound calcium, LMNG | | Descriptor: | CALCIUM ION, Transient receptor potential cation channel subfamily A member 1, ~{N}-[[2,2-bis(fluoranyl)-10,12-dimethyl-1,3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6,9,11-tetraen-4-yl]methyl]ethanamide | | Authors: | Zhao, J, Lin King, J.V, Paulsen, C.E, Cheng, Y, Julius, D. | | Deposit date: | 2019-12-16 | | Release date: | 2020-05-06 | | Last modified: | 2020-09-16 | | Method: | ELECTRON MICROSCOPY (2.6 Å) | | Cite: | Irritant-evoked activation and calcium modulation of the TRPA1 receptor.
Nature, 585, 2020
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4Q2V
 | | Crystal Structure of Ricin A chain complexed with Baicalin inhibitor | | Descriptor: | 5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronic acid, Ricin | | Authors: | Deng, X, Li, X, Dong, J, Chen, Y. | | Deposit date: | 2014-04-10 | | Release date: | 2015-04-15 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.198 Å) | | Cite: | Baicalin inhibits the lethality of ricin in mice by inducing protein oligomerization.
J.Biol.Chem., 290, 2015
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6V9W
 | | Structure of TRPA1 (ligand-free) with bound calcium, LMNG | | Descriptor: | CALCIUM ION, Transient receptor potential cation channel subfamily A member 1 | | Authors: | Zhao, J, Lin King, J.V, Paulsen, C.E, Cheng, Y, Julius, D. | | Deposit date: | 2019-12-16 | | Release date: | 2020-05-06 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Irritant-evoked activation and calcium modulation of the TRPA1 receptor.
Nature, 585, 2020
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5F2E
 | | Crystal Structure of small molecule ARS-853 covalently bound to K-Ras G12C | | Descriptor: | 1-[3-[4-[2-[[4-chloranyl-5-(1-methylcyclopropyl)-2-oxidanyl-phenyl]amino]ethanoyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one, GLYCEROL, GLYCINE, ... | | Authors: | Patricelli, M.P, Janes, M.R, Li, L.-S, Hansen, R, Peters, U, Kessler, L.V, Chen, Y, Kucharski, J.M, Feng, J, Ely, T, Chen, J.H, Firdaus, S.J, Babbar, A, Ren, P, Liu, Y. | | Deposit date: | 2015-12-01 | | Release date: | 2016-01-13 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Selective Inhibition of Oncogenic KRAS Output with Small Molecules Targeting the Inactive State.
Cancer Discov, 6, 2016
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5IRZ
 | | Structure of TRPV1 determined in lipid nanodisc | | Descriptor: | (2S)-1-{[(R)-hydroxy{[(1R,2R,3S,4S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-3-(pentanoyloxy)propan-2-yl decanoate, (2S)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(hexanoyloxy)propyl hexanoate, (4R,7S)-4-hydroxy-N,N,N-trimethyl-4,9-dioxo-7-[(pentanoyloxy)methyl]-3,5,8-trioxa-4lambda~5~-phosphatetradecan-1-aminium, ... | | Authors: | Gao, Y, Cao, E, Julius, D, Cheng, Y. | | Deposit date: | 2016-03-15 | | Release date: | 2016-05-25 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3.28 Å) | | Cite: | TRPV1 structures in nanodiscs reveal mechanisms of ligand and lipid action.
Nature, 534, 2016
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4CXY
 | | Crystal structure of human FTO in complex with acylhydrazine inhibitor 21 | | Descriptor: | (E)-4-(2-Nicotinoylhydrazinyl)-4-oxobut-2-enoic acid, ALPHA-KETOGLUTARATE-DEPENDENT DIOXYGENASE FTO, NICKEL (II) ION | | Authors: | Toh, D.W, Sun, L, Tan, J, Chen, Y, Lau, L.Z.M, Hong, W, Woon, E.C.Y, Gao, Y.G. | | Deposit date: | 2014-04-09 | | Release date: | 2014-10-01 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | A strategy based on nucleotide specificity leads to a subfamily-selective and cell-active inhibitor ofN6-methyladenosine demethylase FTO.
Chem Sci, 6, 2015
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4CXX
 | | Crystal structure of human FTO in complex with acylhydrazine inhibitor 16 | | Descriptor: | (2E)-4-{N'-[4-(4-tert-Butyl-benzyl)-pyridine-3-carbonyl]-hydrazino}-4-oxo-but-2-enoic acid, ALPHA-KETOGLUTARATE-DEPENDENT DIOXYGENASE FTO, NICKEL (II) ION | | Authors: | Toh, D.W, Sun, L, Tan, J, Chen, Y, Lau, L.Z.M, Hong, W, Woon, E.C.Y, Gao, Y.G. | | Deposit date: | 2014-04-09 | | Release date: | 2014-10-01 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.76 Å) | | Cite: | A strategy based on nucleotide specificity leads to a subfamily-selective and cell-active inhibitor ofN6-methyladenosine demethylase FTO.
Chem Sci, 6, 2015
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2NPP
 | | Structure of the Protein Phosphatase 2A Holoenzyme | | Descriptor: | MANGANESE (II) ION, Protein Phosphatase 2, regulatory subunit A (PR 65), ... | | Authors: | Xu, Y, Chen, Y, Xing, Y, Chao, Y, Shi, Y. | | Deposit date: | 2006-10-28 | | Release date: | 2006-12-12 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Structure of the protein phosphatase 2A holoenzyme
Cell(Cambridge,Mass.), 127, 2006
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4CXW
 | | Crystal structure of human FTO in complex with subfamily-selective inhibitor 12 | | Descriptor: | (2E)-4-[N'-(4-benzyl-pyridine-3-carbonyl)-hydrazino]-4-oxo-but-2-enoic acid, ALPHA-KETOGLUTARATE-DEPENDENT DIOXYGENASE FTO, NICKEL (II) ION | | Authors: | Toh, D.W, Sun, L, Tan, J, Chen, Y, Lau, L.Z.M, Hong, W, Woon, E.C.Y, Gao, Y.G. | | Deposit date: | 2014-04-09 | | Release date: | 2014-10-01 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | A strategy based on nucleotide specificity leads to a subfamily-selective and cell-active inhibitor ofN6-methyladenosine demethylase FTO.
Chem Sci, 6, 2015
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3V3Q
 | | Crystal Structure of Human Nur77 Ligand-binding Domain in Complex with Ethyl 2-[2,3,4 trimethoxy-6(1-octanoyl)phenyl]acetate | | Descriptor: | GLYCEROL, Nuclear receptor subfamily 4 group A member 1, SODIUM ION, ... | | Authors: | Zhang, Q, Shi, C, Yang, K, Chen, Y, Zhan, Y, Wu, Q, Lin, T. | | Deposit date: | 2011-12-14 | | Release date: | 2012-09-26 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | The orphan nuclear receptor Nur77 regulates LKB1 localization and activates AMPK
Nat.Chem.Biol., 8, 2012
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6MLL
 | | Crystal structure of KPC-2 with compound 7 | | Descriptor: | 1,5-diphenyl-N-(1H-tetrazol-5-yl)-1H-pyrazole-3-carboxamide, Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL | | Authors: | Akhtar, A, Chen, Y. | | Deposit date: | 2018-09-27 | | Release date: | 2019-04-17 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Active-Site Druggability of Carbapenemases and Broad-Spectrum Inhibitor Discovery.
Acs Infect Dis., 5, 2019
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5U4J
 | | Structural Basis of Co-translational Quality Control by ArfA and RF2 Bound to Ribosome | | Descriptor: | 16S rRNA, 23S rRNA, 30S ribosomal protein S12, ... | | Authors: | Zeng, F, Chen, Y, Remis, J, Shekhar, M, Phillips, J.C, Tajkhorshid, E, Jin, H. | | Deposit date: | 2016-12-04 | | Release date: | 2017-01-11 | | Last modified: | 2024-03-13 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | Structural basis of co-translational quality control by ArfA and RF2 bound to ribosome.
Nature, 541, 2017
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6MNP
 | | Crystal structure of KPC-2 with compound 6 | | Descriptor: | 3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one, Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL | | Authors: | Akhtar, A, Chen, Y. | | Deposit date: | 2018-10-02 | | Release date: | 2019-04-17 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.202 Å) | | Cite: | Active-Site Druggability of Carbapenemases and Broad-Spectrum Inhibitor Discovery.
Acs Infect Dis., 5, 2019
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6MZ1
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6D1B
 | | Crystal structure of NDM-1 complexed with compound 2 | | Descriptor: | ACETATE ION, Metallo-beta-lactamase type 2, ZINC ION, ... | | Authors: | Pemberton, O.A, Chen, Y. | | Deposit date: | 2018-04-11 | | Release date: | 2019-04-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Heteroaryl Phosphonates as Noncovalent Inhibitors of Both Serine- and Metallocarbapenemases.
J.Med.Chem., 62, 2019
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6D1H
 | | Crystal structure of NDM-1 complexed with compound 11 | | Descriptor: | ACETATE ION, Metallo-beta-lactamase type 2, ZINC ION, ... | | Authors: | Pemberton, O.A, Chen, Y. | | Deposit date: | 2018-04-11 | | Release date: | 2019-04-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Heteroaryl Phosphonates as Noncovalent Inhibitors of Both Serine- and Metallocarbapenemases.
J.Med.Chem., 62, 2019
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6D15
 | | Crystal structure of KPC-2 complexed with compound 1 | | Descriptor: | Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL, [(6,7-dimethyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid | | Authors: | Pemberton, O.A, Chen, Y. | | Deposit date: | 2018-04-11 | | Release date: | 2019-04-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Heteroaryl Phosphonates as Noncovalent Inhibitors of Both Serine- and Metallocarbapenemases.
J.Med.Chem., 62, 2019
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6D1F
 | | Crystal structure of NDM-1 complexed with compound 8 | | Descriptor: | ACETATE ION, Metallo-beta-lactamase type 2, ZINC ION, ... | | Authors: | Pemberton, O.A, Chen, Y. | | Deposit date: | 2018-04-11 | | Release date: | 2019-04-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Heteroaryl Phosphonates as Noncovalent Inhibitors of Both Serine- and Metallocarbapenemases.
J.Med.Chem., 62, 2019
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4EPK
 | | Evidence for a Dual Role of an Active Site Histidine in alpha-Amino-beta-Carboxymuconate-epsilon-Semialdehyde Decarboxylase | | Descriptor: | 2-amino-3-carboxymuconate 6-semialdehyde decarboxylase, MAGNESIUM ION, ZINC ION | | Authors: | Huo, L, Fielding, A.J, Chen, Y, Li, T, Iwaki, H, Hosler, J.P, Chen, L, Hasegawa, Y, Que Jr, L, Liu, A. | | Deposit date: | 2012-04-17 | | Release date: | 2012-08-22 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.6009 Å) | | Cite: | Evidence for a Dual Role of an Active Site Histidine in alpha-Amino-beta-Carboxymuconate-epsilon-Semialdehyde Decarboxylase
Biochemistry, 51, 2012
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6D16
 | | Crystal structure of KPC-2 complexed with compound 2 | | Descriptor: | Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL, [(7-methoxy-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid | | Authors: | Pemberton, O.A, Chen, Y. | | Deposit date: | 2018-04-11 | | Release date: | 2019-04-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Heteroaryl Phosphonates as Noncovalent Inhibitors of Both Serine- and Metallocarbapenemases.
J.Med.Chem., 62, 2019
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6D1C
 | | Crystal structure of NDM-1 complexed with compound 3 | | Descriptor: | ACETATE ION, Metallo-beta-lactamase type 2, ZINC ION, ... | | Authors: | Pemberton, O.A, Chen, Y. | | Deposit date: | 2018-04-11 | | Release date: | 2019-04-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Heteroaryl Phosphonates as Noncovalent Inhibitors of Both Serine- and Metallocarbapenemases.
J.Med.Chem., 62, 2019
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6D1G
 | | Crystal structure of NDM-1 complexed with compound 9 | | Descriptor: | ACETATE ION, Metallo-beta-lactamase type 2, ZINC ION, ... | | Authors: | Pemberton, O.A, Chen, Y. | | Deposit date: | 2018-04-11 | | Release date: | 2019-04-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Heteroaryl Phosphonates as Noncovalent Inhibitors of Both Serine- and Metallocarbapenemases.
J.Med.Chem., 62, 2019
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