4PGN
| CRYSTAL STRUCTURE OF A TRAP PERIPLASMIC SOLUTE BINDING PROTEIN FROM DESULFOVIBRIO ALASKENSIS G20 (Dde_0634, TARGET EFI-510120) WITH BOUND INDOLE PYRUVATE | Descriptor: | 1,2-ETHANEDIOL, 3-(1H-INDOL-3-YL)-2-OXOPROPANOIC ACID, Extracellular solute-binding protein, ... | Authors: | Vetting, M.W, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Stead, M, Attonito, J.D, Scott Glenn, A, Chowdhury, S, Evans, B, Hillerich, B, Love, J, Seidel, R.D, Whalen, K.L, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2014-05-02 | Release date: | 2014-05-28 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.8 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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4PET
| CRYSTAL STRUCTURE OF A TRAP PERIPLASMIC SOLUTE BINDING PROTEIN FROM COLWELLIA PSYCHRERYTHRAEA (CPS_0129, TARGET EFI-510097) WITH BOUND CALCIUM AND PYRUVATE | Descriptor: | CALCIUM ION, CHLORIDE ION, Extracellular solute-binding protein, ... | Authors: | Vetting, M.W, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Stead, M, Attonito, J.D, Scott Glenn, A, Chowdhury, S, Evans, B, Hillerich, B, Love, J, Seidel, R.D, Whalen, K.L, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2014-04-24 | Release date: | 2014-05-14 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (1.9 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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4PFB
| Crystal structure of a TRAP periplasmic solute binding protein from Fusobacterium nucleatun (FN1258, TARGET EFI-510120) with bound SN-glycerol-3-phosphate | Descriptor: | C4-dicarboxylate-binding protein, IMIDAZOLE, SN-GLYCEROL-3-PHOSPHATE, ... | Authors: | Vetting, M.W, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Stead, M, Attonito, J.D, Scott Glenn, A, Chowdhury, S, Evans, B, Hillerich, B, Love, J, Seidel, R.D, Whalen, K.L, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2014-04-28 | Release date: | 2014-05-14 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.7 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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6K7F
| Crystal structure of MBPholo-Tim21 fusion protein with a 17-residue helical linker | Descriptor: | Maltose/maltodextrin-binding periplasmic protein,Mitochondrial import inner membrane translocase subunit TIM21, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | Authors: | Bala, S, Shimada, A, Kohda, D. | Deposit date: | 2019-06-07 | Release date: | 2019-09-18 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal contact-free conformation of an intrinsically flexible loop in protein crystal: Tim21 as the case study. Biochim Biophys Acta Gen Subj, 1864, 2020
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6K7D
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6X9I
| Human DNMT1(729-1600) Bound to Zebularine-Containing 12mer dsDNA | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*GP*AP*GP*GP*CP*(5CM)P*GP*CP*CP*TP*GP*C)-3'), DNA (5'-D(*GP*CP*AP*GP*G)-R(P*(PYO))-D(P*GP*GP*CP*CP*TP*C)-3'), ... | Authors: | Pathuri, S, Horton, J.R, Cheng, X. | Deposit date: | 2020-06-02 | Release date: | 2021-07-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of a first-in-class reversible DNMT1-selective inhibitor with improved tolerability and efficacy in acute myeloid leukemia. Nat Cancer, 2, 2021
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6X9K
| Human DNMT1(729-1600) Bound to Zebularine-Containing 12mer dsDNA and Inhibitor GSK3685032A | Descriptor: | (2R)-2-{[6-(4-aminopiperidin-1-yl)-3,5-dicyano-4-ethylpyridin-2-yl]sulfanyl}-2-phenylacetamide, 1,2-ETHANEDIOL, DNA (5'-D(*GP*AP*GP*GP*CP*(5CM)P*GP*CP*CP*TP*GP*C)-3'), ... | Authors: | Pathuri, S, Horton, J.R, Cheng, X. | Deposit date: | 2020-06-02 | Release date: | 2021-07-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Discovery of a first-in-class reversible DNMT1-selective inhibitor with improved tolerability and efficacy in acute myeloid leukemia. Nat Cancer, 2, 2021
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6X9J
| Human DNMT1(729-1600) Bound to Zebularine-Containing 12mer dsDNA and Inhibitor GSK3830052 | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*GP*AP*GP*GP*CP*(5CM)P*GP*CP*CP*TP*GP*C)-3'), DNA (5'-D(*GP*CP*AP*GP*G)-R(P*(PYO))-D(P*GP*GP*CP*CP*TP*C)-3'), ... | Authors: | Pathuri, S, Horton, J.R, Cheng, X. | Deposit date: | 2020-06-02 | Release date: | 2021-07-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Discovery of a first-in-class reversible DNMT1-selective inhibitor with improved tolerability and efficacy in acute myeloid leukemia. Nat Cancer, 2, 2021
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4MHF
| Crystal structure of a TRAP periplasmic solute binding protein from Polaromonas sp. JS666 (Bpro_3107), target EFI-510173, with bound alpha/beta D-Glucuronate, space group P21 | Descriptor: | TRAP dicarboxylate transporter, DctP subunit, alpha-D-glucopyranuronic acid, ... | Authors: | Vetting, M.W, Toro, R, Bhosle, R, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Sojitra, S, Zhao, S, Stead, M, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Jacobson, M.P, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2013-08-29 | Release date: | 2013-09-18 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (1.46 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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4MCO
| Crystal structure of a TRAP periplasmic solute binding protein from Rhodoferax ferrireducens (Rfer_1840), target EFI-510211, with bound malonate | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, MALONATE ION, TRAP dicarboxylate transporter-DctP subunit | Authors: | Vetting, M.W, Toro, R, Bhosle, R, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Sojitra, S, Zhao, S, Stead, M, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Jacobson, M.P, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2013-08-21 | Release date: | 2013-09-04 | Last modified: | 2024-02-28 | 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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4MEV
| Crystal structure of a TRAP periplasmic solute binding protein from Rhodoferax ferrireducens (Rfer_1840), Target EFI-510211, with bound malonate, space group I422 | Descriptor: | CITRIC ACID, MALONATE ION, TRAP dicarboxylate transporter-DctP subunit | Authors: | Vetting, M.W, Toro, R, Bhosle, R, Al Obaidi, N.F, Zhao, S, Stead, M, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Jacobson, M.P, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2013-08-27 | Release date: | 2013-09-04 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.8 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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6OCQ
| Crystal structure of RIP1 kinase in complex with a pyrrolidine | Descriptor: | 1-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one, Receptor-interacting serine/threonine-protein kinase 1, SULFATE ION | Authors: | Thorpe, J.H, Harris, P.A. | Deposit date: | 2019-03-25 | Release date: | 2019-05-08 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.793 Å) | Cite: | Discovery and Lead-Optimization of 4,5-Dihydropyrazoles as Mono-Kinase Selective, Orally Bioavailable and Efficacious Inhibitors of Receptor Interacting Protein 1 (RIP1) Kinase. J.Med.Chem., 62, 2019
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4N15
| Crystal structure of a TRAP periplasmic solute binding protein from Burkholderia ambifaria (BAM_6123), Target EFI-510059, with bound beta-D-glucuronate | Descriptor: | MAGNESIUM ION, TRAP dicarboxylate transporter, DctP subunit, ... | Authors: | Vetting, M.W, Toro, R, Bhosle, R, Al Obaidi, N.F, Zhao, S, Stead, M, Attonito, J.D, Scott Glenn, A, Chowdhury, S, Evans, B, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Jacobson, M.P, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2013-10-03 | Release date: | 2013-10-16 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.651 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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4MIJ
| Crystal structure of a Trap periplasmic solute binding protein from Polaromonas sp. JS666 (Bpro_3107), target EFI-510173, with bound alpha/beta D-Galacturonate, space group P21 | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, TRAP dicarboxylate transporter, ... | Authors: | Vetting, M.W, Toro, R, Bhosle, R, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Sojitra, S, Zhao, S, Stead, M, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Jacobson, M.P, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2013-08-31 | Release date: | 2013-09-18 | Last modified: | 2024-10-30 | Method: | X-RAY DIFFRACTION (1.1 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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4MNI
| Crystal structure of a TRAP periplasmic solute binding protein from Polaromonas sp. JS666 (Bpro_4736), Target EFI-510156, with bound benzoyl formate, space group P6522 | Descriptor: | BENZOYL-FORMIC ACID, TRAP dicarboxylate transporter-DctP subunit | Authors: | Vetting, M.W, Toro, R, Bhosle, R, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Sojitra, S, Zhao, S, Stead, M, Scott Glenn, A, Chowdhury, S, Evans, B, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Jacobson, M.P, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2013-09-10 | Release date: | 2013-09-25 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.9 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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4LN5
| Crystal structure of a trap periplasmic solute binding protein from burkholderia ambifaria (Bamb_6123), TARGET EFI-510059, with bound glycerol and chloride ion | Descriptor: | CHLORIDE ION, GLYCEROL, TRAP dicarboxylate transporter, ... | Authors: | Vetting, M.W, Toro, R, Bhosle, R, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Sojitra, S, Stead, M, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2013-07-11 | Release date: | 2013-08-14 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.1 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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4N6K
| Crystal structure of a TRAP periplasmic solute binding protein from Desulfovibrio salexigens DSM2638, Target EFI-510113 (Desal_0342), complex with diglycerolphosphate | Descriptor: | TRAP dicarboxylate transporter-DctP subunit, bis[(2S)-2,3-dihydroxypropyl] hydrogen phosphate | 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: | 2013-10-13 | Release date: | 2013-11-13 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.2 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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4N91
| Crystal structure of a trap periplasmic solute binding protein from anaerococcus prevotii dsm 20548 (Apre_1383), target EFI-510023, with bound alpha/beta d-glucuronate | Descriptor: | CHLORIDE ION, TETRAETHYLENE GLYCOL, TRAP dicarboxylate transporter, ... | 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: | 2013-10-18 | Release date: | 2013-11-13 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (1.7 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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4MX6
| Crystal structure of a trap periplasmic solute binding protein from shewanella oneidensis (SO_3134), target EFI-510275, with bound succinate | Descriptor: | CHLORIDE ION, SUCCINIC ACID, TRAP-type C4-dicarboxylate:H+ symport system substrate-binding component DctP | Authors: | Vetting, M.W, Toro, R, Bhosle, R, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Sojitra, S, Zhao, S, Stead, M, Attonito, J.D, Scott Glenn, A, Chowdhury, S, Evans, B, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Jacobson, M.P, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2013-09-25 | Release date: | 2013-10-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.1 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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4N6D
| Crystal structure of a TRAP periplasmic solute binding protein from Desulfovibrio salexigens DSM2638 (Desal_3247), Target EFI-510112, phased with I3C, open complex, C-terminus of symmetry mate bound in ligand binding site | Descriptor: | 1,2-ETHANEDIOL, 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid, CHLORIDE ION, ... | Authors: | Vetting, M.W, Al Obaidi, N.F, 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: | 2013-10-11 | Release date: | 2013-10-30 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.701 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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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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4N8Y
| Crystal structure of a trap periplasmic solute binding protein from bradyrhizobium sp. btai1 b (bbta_0128), target EFI-510056 (bbta_0128), complex with alpha/beta-d-galacturonate | Descriptor: | Putative TRAP-type C4-dicarboxylate transport system, binding periplasmic protein (DctP subunit), alpha-D-galactopyranuronic 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: | 2013-10-18 | Release date: | 2013-11-20 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.5 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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4N17
| Crystal structure of a TRAP periplasmic solute binding protein from Burkholderia ambifaria (BAM_6123), Target EFI-510059, With bound beta-D-galacturonate | Descriptor: | CALCIUM ION, CHLORIDE ION, TRAP dicarboxylate transporter, ... | Authors: | Vetting, M.W, Toro, R, Bhosle, R, Al Obaidi, N.F, Zhao, S, Stead, M, Attonito, J.D, Scott Glenn, A, Chowdhury, S, Evans, B, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Jacobson, M.P, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2013-10-03 | Release date: | 2013-10-16 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.501 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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