4NO7
 
 | | Human Glucokinase in complex with a nanomolar activator. | | Descriptor: | (2R)-2-[3-chloro-4-(methylsulfonyl)phenyl]-3-[(1R)-3-oxocyclopentyl]-N-(pyrazin-2-yl)propanamide, Glucokinase, alpha-D-glucopyranose | | Authors: | Petit, P, Ferry, G, Antoine, M, Boutin, J.A, Kotschy, A, Perron-Sierra, F, Mamelli, L, Vuillard, L. | | Deposit date: | 2013-11-19 | | Release date: | 2014-10-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The active conformation of human glucokinase is not altered by allosteric activators.
Acta Crystallogr. D Biol. Crystallogr., 67, 2011
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4NQL
 | | The crystal structure of the DUB domain of AMSH orthologue, Sst2 from S. pombe, in complex with lysine 63-linked diubiquitin | | Descriptor: | 1,2-ETHANEDIOL, AMSH-like protease sst2, Ubiquitin, ... | | Authors: | Ronau, J.A, Shrestha, R.K, Das, C. | | Deposit date: | 2013-11-25 | | Release date: | 2014-10-08 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Insights into the mechanism of deubiquitination by JAMM deubiquitinases from cocrystal structures of the enzyme with the substrate and product.
Biochemistry, 53, 2014
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4LYJ
 | | Crystal Structure of small molecule vinylsulfonamide 9 covalently bound to K-Ras G12C, alternative space group | | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Ostrem, J.M, Peters, U, Sos, M.L, Wells, J.A, Shokat, K.M. | | Deposit date: | 2013-07-31 | | Release date: | 2013-11-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.927 Å) | | Cite: | K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions.
Nature, 503, 2013
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4LUJ
 | | Crystal structure of Orotidine 5'-monophosphate decarboxylase from methanocaldococcus jannaschii complexed with inhibitor BMP | | Descriptor: | 6-HYDROXYURIDINE-5'-PHOSPHATE, Orotidine 5'-phosphate decarboxylase | | Authors: | Fedorov, A.A, Fedorov, E.V, Desai, B, Gerlt, J.A, Almo, S.C. | | Deposit date: | 2013-07-25 | | Release date: | 2013-08-07 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal structure of Orotidine 5'-monophosphate decarboxylase from methanocaldococcus jannaschii complexed with inhibitor BMP
To be Published
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4LZ3
 | | F95H Epi-isozizaene synthase: Complex with Mg, inorganic pyrophosphate and benzyl triethyl ammonium cation | | Descriptor: | Epi-isozizaene synthase, GLYCEROL, HYDROGENPHOSPHATE ION, ... | | Authors: | Li, R, Chou, W, Himmelberger, J.A, Litwin, K, Harris, G, Cane, D.E, Christianson, D.W. | | Deposit date: | 2013-07-31 | | Release date: | 2013-12-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.095 Å) | | Cite: | Reprogramming the Chemodiversity of Terpenoid Cyclization by Remolding the Active Site Contour of epi-Isozizaene Synthase.
Biochemistry, 53, 2014
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4LV6
 | | Crystal Structure of small molecule disulfide 4 covalently bound to K-Ras G12C | | Descriptor: | 1-[(2,4-dichlorophenoxy)acetyl]-N-(2-sulfanylethyl)piperidine-4-carboxamide, CALCIUM ION, GTPase KRas, ... | | Authors: | Ostrem, J.M, Peters, U, Sos, M.L, Wells, J.A, Shokat, K.M. | | Deposit date: | 2013-07-26 | | Release date: | 2013-11-27 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions.
Nature, 503, 2013
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4LZ0
 | | A236G Epi-isozizaene synthase: Complex with Mg, inorganic pyrophosphate and benzyl triethyl ammonium cation | | Descriptor: | Epi-isozizaene synthase, MAGNESIUM ION, N-benzyl-N,N-diethylethanaminium, ... | | Authors: | Li, R, Chou, W, Himmelberger, J.A, Litwin, K, Harris, G, Cane, D.E, Christianson, D.W. | | Deposit date: | 2013-07-31 | | Release date: | 2013-12-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.754 Å) | | Cite: | Reprogramming the Chemodiversity of Terpenoid Cyclization by Remolding the Active Site Contour of epi-Isozizaene Synthase.
Biochemistry, 53, 2014
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4M1F
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4M1O
 | | Crystal Structure of small molecule vinylsulfonamide 7 covalently bound to K-Ras G12C | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, K-Ras GTPase, N-(1-{[(5,7-dichloro-2,2-dimethyl-1,3-benzodioxol-4-yl)oxy]acetyl}piperidin-4-yl)ethanesulfonamide | | Authors: | Ostrem, J.M, Peters, U, Sos, M.L, Wells, J.A, Shokat, K.M. | | Deposit date: | 2013-08-03 | | Release date: | 2013-11-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.571 Å) | | Cite: | K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions.
Nature, 503, 2013
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5VJA
 | | Crystal Structure of human zipper-interacting protein kinase (ZIPK, alias DAPK3) in complex with a pyrazolo[3,4-d]pyrimidinone ligand (HS38) | | Descriptor: | (2R)-2-{[1-(3-chlorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}propanamide, DIMETHYL SULFOXIDE, Death-associated protein kinase 3, ... | | Authors: | Carlson, D.A, Singer, M.R, Sutherland, C, Redondo, C, Alexander, L, Hughes, P.F, Knapp, S, MacDonald, J.A, Haystead, T.A.J. | | Deposit date: | 2017-04-19 | | Release date: | 2018-08-08 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | Targeting Pim Kinases and DAPK3 to Control Hypertension.
Cell Chem Biol, 25, 2018
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5VOS
 | | VGSNKGAIIGL from Amyloid Beta determined by MicroED | | Descriptor: | Amyloid beta A4 protein | | Authors: | Rodriguez, J.A, Sawaya, M.R, Cascio, D, Eisenberg, D.S, Griner, S.L, Gonen, T. | | Deposit date: | 2017-05-03 | | Release date: | 2018-01-03 | | Last modified: | 2024-03-13 | | Method: | ELECTRON CRYSTALLOGRAPHY (1.42 Å) | | Cite: | Common fibrillar spines of amyloid-beta and human islet amyloid polypeptide revealed by microelectron diffraction and structure-based inhibitors.
J. Biol. Chem., 293, 2018
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4MGG
 | | Crystal structure of an enolase (mandelate racemase subgroup) from labrenzia aggregata iam 12614 (target nysgrc-012903) with bound mg, space group p212121 | | Descriptor: | CHLORIDE ION, MAGNESIUM ION, Muconate lactonizing enzyme, ... | | Authors: | Vetting, M.W, Zhang, X, Wasserman, S.R, Morisco, L.L, Sojitra, S, Bonanno, J.B, Gerlt, J.A, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC) | | Deposit date: | 2013-08-28 | | Release date: | 2013-10-16 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure of an enolase (mandelate racemase subgroup) from labrenzia aggregata iam 12614 (target nysgrc-012903) with bound mg, space group p212121
To be Published
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4LZC
 | | W325F Epi-isozizaene synthase: Complex with Mg, inorganic pyrophosphate | | Descriptor: | Epi-isozizaene synthase, MAGNESIUM ION, PYROPHOSPHATE 2-, ... | | Authors: | Li, R, Chou, W, Himmelberger, J.A, Litwin, K, Harris, G, Cane, D.E, Christianson, D.W. | | Deposit date: | 2013-07-31 | | Release date: | 2013-12-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.457 Å) | | Cite: | Reprogramming the Chemodiversity of Terpenoid Cyclization by Remolding the Active Site Contour of epi-Isozizaene Synthase.
Biochemistry, 53, 2014
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4NGU
 | | Crystal structure of a TRAP periplasmic solute binding protein from Desulfovibrio alaskensis G20 (Dde_1548), Target EFI-510103, with bound D-Ala-D-Ala | | Descriptor: | CHLORIDE ION, D-ALANINE, SULFATE ION, ... | | Authors: | Vetting, M.W, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Sojitra, S, Stead, M, Attonito, J.D, Scott Glenn, A, Chowdhury, S, Evans, B, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2013-11-02 | | Release date: | 2013-12-04 | | Last modified: | 2015-02-25 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Experimental strategies for functional annotation and metabolism discovery: targeted screening of solute binding proteins and unbiased panning of metabolomes.
Biochemistry, 54, 2015
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4NKD
 | | Crystal structure of engineered anti-EE scFv antibody fragment | | Descriptor: | Engineered scFv | | Authors: | Kalyoncu, S, Hyun, J, Pai, J.C, Johnson, J.L, Etzminger, K, Jain, A, Heaner Jr, D, Molares, I.A, Truskett, T.M, Maynard, J.A, Lieberman, R.L. | | Deposit date: | 2013-11-12 | | Release date: | 2014-03-12 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (3.303 Å) | | Cite: | Effects of protein engineering and rational mutagenesis on crystal lattice of single chain antibody fragments.
Proteins, 82, 2014
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4NHW
 | | Crystal structure of glutathione transferase SMc00097 from Sinorhizobium meliloti, target EFI-507275, with one glutathione bound per one protein subunit | | Descriptor: | GLUTATHIONE, Glutathione S-transferase | | Authors: | Patskovsky, Y, Toro, R, Bhosle, R, Hillerich, B, Seidel, R.D, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Imker, H.J, Al Obaidi, N, Stead, M, Love, J, Gerlt, J.A, Armstrong, R.N, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2013-11-05 | | Release date: | 2013-11-20 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of glutathione transferase SMc00097 from Sinorhizobium meliloti, target EFI-507275
To be Published
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5T1X
 | | Crystal Structure of Native Tarin Lectin | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Lectin, ... | | Authors: | Pereira, P.R, Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2016-08-22 | | Release date: | 2016-09-14 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | High-resolution crystal structures of Colocasia esculenta tarin lectin.
Glycobiology, 27, 2017
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4NP5
 | | Crystal structure of Staphylococcal nuclease variant Delta+PHS V66A/I92N at cryogenic temperature | | Descriptor: | CALCIUM ION, THYMIDINE-3',5'-DIPHOSPHATE, Thermonuclease | | Authors: | Caro, J.A, Nam, S, Schlessman, J.L, Heroux, A, Garcia-Moreno E, B. | | Deposit date: | 2013-11-20 | | Release date: | 2013-12-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Pressure effects in proteins
To be Published
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4NHB
 | | Crystal structure of a TRAP periplasmic solute binding protein from Desulfovibrio desulfuricans (Ddes_1525), Target EFI-510107, with bound sn-glycerol-3-phosphate | | Descriptor: | IODIDE ION, SN-GLYCEROL-3-PHOSPHATE, TRAP dicarboxylate transporter-DctP subunit | | Authors: | Vetting, M.W, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Sojitra, S, Stead, M, Attonito, J.D, Scott Glenn, A, Chowdhury, S, Evans, B, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2013-11-04 | | Release date: | 2013-11-20 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.902 Å) | | Cite: | Experimental strategies for functional annotation and metabolism discovery: targeted screening of solute binding proteins and unbiased panning of metabolomes.
Biochemistry, 54, 2015
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4NF0
 | | CRYSTAL STRUCTURE OF A TRAP PERIPLASMIC SOLUTE BINDING PROTEIN FROM PSEUDOMONAS AERUGINOSA PAO1 (PA4616), TARGET EFI-510182, WITH BOUND L-Malate | | Descriptor: | (2S)-2-hydroxybutanedioic acid, Probable c4-dicarboxylate-binding protein, SULFATE ION | | Authors: | Vetting, M.W, Patskovsky, Y, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Sojitra, S, Stead, M, Attonito, J.D, Scott Glenn, A, Chowdhury, S, Evans, B, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2013-10-30 | | Release date: | 2013-11-20 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Experimental strategies for functional annotation and metabolism discovery: targeted screening of solute binding proteins and unbiased panning of metabolomes.
Biochemistry, 54, 2015
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4NG7
 | | Crystal structure of a TRAP periplasmic solute binding protein from Citrobacter koseri (CKO_04899), Target EFI-510094, apo, open structure | | Descriptor: | TRAP periplasmic solute binding protein | | Authors: | Vetting, M.W, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Sojitra, S, Stead, M, Attonito, J.D, Scott Glenn, A, Chowdhury, S, Evans, B, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2013-11-01 | | Release date: | 2013-11-20 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Experimental strategies for functional annotation and metabolism discovery: targeted screening of solute binding proteins and unbiased panning of metabolomes.
Biochemistry, 54, 2015
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4NY9
 | | Crystal Structure Of the Human PXR-LBD In Complex With N-{(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl}-3-hydroxy-3-methylbutanamide | | Descriptor: | GLYCEROL, N-{(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl}-3-hydroxy-3-methylbutanamide, Nuclear receptor subfamily 1 group I member 2 | | Authors: | Khan, J.A, Camac, D.M. | | Deposit date: | 2013-12-10 | | Release date: | 2014-08-27 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery of the CCR1 antagonist, BMS-817399, for the treatment of rheumatoid arthritis.
J.Med.Chem., 57, 2014
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4NX1
 | | Crystal structure of a trap periplasmic solute binding protein from Sulfitobacter sp. nas-14.1, target EFI-510292, with bound alpha-D-taluronate | | Descriptor: | C4-dicarboxylate transport system substrate-binding protein, alpha-D-talopyranuronic acid | | Authors: | Vetting, M.W, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Sojitra, S, Stead, M, Attonito, J.D, Scott Glenn, A, Chowdhury, S, Evans, B, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2013-12-08 | | Release date: | 2014-01-22 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Experimental strategies for functional annotation and metabolism discovery: targeted screening of solute binding proteins and unbiased panning of metabolomes.
Biochemistry, 54, 2015
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4O11
 | | Crystal structure of orotidine 5'-monophosphate decarboxylase from Methanobacterium thermoautotrophicum complexed with 6-hydroxyuridine 5'-monophosphate | | Descriptor: | 1,2-ETHANEDIOL, 6-HYDROXYURIDINE-5'-PHOSPHATE, CHLORIDE ION, ... | | Authors: | Fedorov, A.A, Fedorov, E.V, Wood, B.M, Gerlt, J.A, Almo, S.C. | | Deposit date: | 2013-12-14 | | Release date: | 2014-01-15 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Crystal structure of orotidine 5'-monophosphate decarboxylase from Methanobacterium thermoautotrophicum complexed with 6-hydroxyuridine 5'-monophosphate
To be Published
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5W1H
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