3HW9
 
 | | Cation selective pathway of OmpF porin revealed by anomalous x-ray diffraction | | Descriptor: | CHLORIDE ION, HEXAETHYLENE GLYCOL, Outer membrane protein F, ... | | Authors: | Balasundaresan, D, Raychaudhury, S, Blachowicz, L, Roux, B. | | Deposit date: | 2009-06-17 | | Release date: | 2009-12-08 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Cation-selective pathway of OmpF porin revealed by anomalous X-ray diffraction.
J.Mol.Biol., 396, 2010
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4LB0
 | | Crystal structure of a hydroxyproline epimerase from agrobacterium vitis, target efi-506420, with bound trans-4-oh-l-proline | | Descriptor: | 4-HYDROXYPROLINE, ACETATE ION, Uncharacterized protein | | Authors: | Vetting, M.W, Toro, R, Bhosle, R, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Sojitra, S, Stead, M, Washington, E, Glenn, A.S, 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: | 2013-06-20 | | Release date: | 2013-07-17 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structure of a hydroxyproline epimerase from agrobacterium vitis, target efi-506420, with bound trans-4-oh-l-proline
To be Published
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4L8E
 | | Crystal structure of a glutathione transferase family member from xenorhabdus nematophila, target efi-507418, with two gsh per subunit | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, GLUTATHIONE, ... | | 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, Armstrong, R.N, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2013-06-17 | | Release date: | 2013-06-26 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structure of a glutathione transferase family member from xenorhabdus nematophila, target efi-507418, with two gsh per subunit
To be published
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4LLS
 | | Crystal structure of a farnesyl diphosphate synthase from Roseobacter denitrificans OCh 114, target EFI-509393, with IPP, GSPP, and calcium bound in active site | | Descriptor: | 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE, CALCIUM ION, GERANYL S-THIOLODIPHOSPHATE, ... | | Authors: | Kim, J, Toro, R, Bhosle, R, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Sojitra, S, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Stead, M, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2013-07-09 | | Release date: | 2013-07-24 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Crystal structure of a farnesyl diphosphate synthase from Roseobacter denitrificans OCh 114, target EFI-509393, with IPP, GSPP and calcium bound in active site
To be Published
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4LLT
 | | Crystal structure of a farnesyl diphosphate synthase from Roseobacter denitrificans OCh 114, target EFI-509393, with two IPP and calcium bound in active site | | Descriptor: | 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE, CALCIUM ION, Geranyltranstransferase | | Authors: | Kim, J, Toro, R, Bhosle, R, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Sojitra, S, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Stead, M, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2013-07-09 | | Release date: | 2013-07-24 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Crystal structure of a farnesyl diphosphate synthase from Roseobacter denitrificans OCh 114, target EFI-509393, with two IPP and calcium bound in active site
To be Published
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4J9W
 | | Crystal structure of the complex of a hydroxyproline epimerase (TARGET EFI-506499, PSEUDOMONAS FLUORESCENS PF-5) with the inhibitor pyrrole-2-carboxylate | | Descriptor: | GLYCEROL, PYRROLE-2-CARBOXYLATE, Proline racemase family protein, ... | | Authors: | Vetting, M.W, Toro, R, Bhosle, R, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Sojitra, S, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Stead, M, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2013-02-17 | | Release date: | 2013-03-13 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal structure of the complex of a hydroxyproline epimerase (TARGET EFI-506499, PSEUDOMONAS FLUORESCENS PF-5) with the inhibitor pyrrole-2-carboxylate
To be Published
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4JBD
 | | Crystal structure of Pput_1285, a putative hydroxyproline epimerase from Pseudomonas putida f1 (target EFI-506500), open form, space group I2, bound citrate | | Descriptor: | CITRIC ACID, Proline racemase | | Authors: | Vetting, M.W, Toro, R, Bhosle, R, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Sojitra, S, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Stead, M, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2013-02-19 | | Release date: | 2013-03-13 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Crystal structure of pput_1285, a putative hydroxyproline epimerase from pseudomonas putida f1 (target efi-506500), open form, space group i2, bound citrate
To be Published
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7SFF
 | | Human DNMT1(729-1600) Bound to Zebularine-Containing 12mer dsDNA and Inhibitor GSK3852279B | | Descriptor: | (2R)-2-{[6-(4-aminopiperidin-1-yl)-3,5-dicyano-4-ethylpyridin-2-yl]sulfanyl}-2-[4-(trifluoromethyl)phenyl]acetamide, 1,2-ETHANEDIOL, DNA (12-MER), ... | | Authors: | Horton, J.R, Pathuri, S, Cheng, X. | | Deposit date: | 2021-10-03 | | Release date: | 2022-03-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structural characterization of dicyanopyridine containing DNMT1-selective, non-nucleoside inhibitors.
Structure, 30, 2022
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7SFD
 | | Human DNMT1(729-1600) Bound to Zebularine-Containing 12mer dsDNA and Inhibitor GSK3543105A | | Descriptor: | (2S)-2-({3,5-dicyano-4-ethyl-6-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridin-2-yl}sulfanyl)-2-phenylacetamide, 1,2-ETHANEDIOL, DNA (12-MER), ... | | Authors: | Horton, J.R, Pathuri, S, Cheng, X. | | Deposit date: | 2021-10-03 | | Release date: | 2022-03-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Structural characterization of dicyanopyridine containing DNMT1-selective, non-nucleoside inhibitors.
Structure, 30, 2022
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7SFC
 | | Human DNMT1(729-1600) Bound to Zebularine-Containing 12mer dsDNA and Inhibitor GSK3735967A | | Descriptor: | 1,2-ETHANEDIOL, DNA (12-MER), DNA (cytosine-5)-methyltransferase 1, ... | | Authors: | Horton, J.R, Pathuri, S, Cheng, X. | | Deposit date: | 2021-10-03 | | Release date: | 2022-03-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Structural characterization of dicyanopyridine containing DNMT1-selective, non-nucleoside inhibitors.
Structure, 30, 2022
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7SFE
 | | Human DNMT1(729-1600) Bound to Zebularine-Containing 12mer dsDNA and Inhibitor GSK3830334A | | Descriptor: | (2R)-2-{[6-(4-aminopiperidin-1-yl)-3,5-dicyano-4-ethylpyridin-2-yl]amino}-2-phenylacetamide, 1,2-ETHANEDIOL, DNA (12-MER), ... | | Authors: | Horton, J.R, Pathuri, S, Cheng, X. | | Deposit date: | 2021-10-03 | | Release date: | 2022-03-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Structural characterization of dicyanopyridine containing DNMT1-selective, non-nucleoside inhibitors.
Structure, 30, 2022
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7SFG
 | | Human DNMT1(729-1600) Bound to Zebularine-Containing 12mer dsDNA and Cofactor SAM | | Descriptor: | 1,2-ETHANEDIOL, DNA (cytosine-5)-methyltransferase 1, DNA Strand 1, ... | | Authors: | Horton, J.R, Pathuri, S, Cheng, X. | | Deposit date: | 2021-10-03 | | Release date: | 2022-03-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Structural characterization of dicyanopyridine containing DNMT1-selective, non-nucleoside inhibitors.
Structure, 30, 2022
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4JD7
 | | Crystal structure of pput_1285, a putative hydroxyproline epimerase from Pseudomonas putida f1 (target EFI-506500), open form, space group P212121, bound sulfate | | Descriptor: | Proline racemase, SULFATE ION | | Authors: | Vetting, M.W, Toro, R, Bhosle, R, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Sojitra, S, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Stead, M, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2013-02-24 | | Release date: | 2013-03-06 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Crystal structure of pput_1285, a putative hydroxyproline epimerase from Pseudomonas putida f1 (target EFI-506500), open form, space group P212121, bound sulfate
To be Published
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5Z81
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4MF6
 | | Crystal structure of glutathione transferase BgramDRAFT_1843 from Burkholderia graminis, Target EFI-507289, with two glutathione molecules bound per one protein subunit | | Descriptor: | BENZOIC ACID, GLUTATHIONE, Glutathione S-transferase domain | | Authors: | Patskovsky, Y, Vetting, M.W, Toro, R, Bhosle, R, Al Obaidi, N, 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, Armstrong, R.N, 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 (1.2 Å) | | Cite: | Crystal structure of glutathione transferase BgramDRAFT_1843 from Burkholderia graminis, Target EFI-507289, with two glutathione molecules bound per one protein subunit
To be Published
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4MF7
 | | Crystal structure of glutathione transferase BBTA-3750 from Bradyrhizobium sp., Target EFI-507290 | | Descriptor: | glutathione S-transferase enzyme with thioredoxin-like domain | | Authors: | Patskovsky, Y, Vetting, M.W, Toro, R, Bhosle, R, Al Obaidi, N, 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, Armstrong, R.N, 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: | Crystal structure of glutathione transferase BBTA-3750 from Bradyrhizobium sp., Target EFI-507290
To be Published
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4J9X
 | | Crystal structure of the complex of a hydroxyproline epimerase (TARGET EFI-506499, PSEUDOMONAS FLUORESCENS PF-5) with trans-4-hydroxy-l-proline | | Descriptor: | 4-HYDROXYPROLINE, Proline racemase family protein, SODIUM ION | | Authors: | Vetting, M.W, Toro, R, Bhosle, R, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Sojitra, S, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Stead, M, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2013-02-17 | | Release date: | 2013-03-13 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structure of the complex of a hydroxyproline epimerase (TARGET EFI-506499, PSEUDOMONAS FLUORESCENS PF-5) with trans-4-hydroxy-l-proline
To be Published
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6BNS
 | | STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN BOUND TETHERED WITH SRC co-activator peptide and Compound 25a AKA BICYCLIC HEXAFLUOROISOPROPYL 2 ALCOHOL SULFONAMIDES | | Descriptor: | 2-[(2S)-4-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]-N-(2-hydroxy-2-methylpropyl)acetamide, Nuclear receptor subfamily 1 group I member 2,Nuclear receptor coactivator 1 Chimera | | Authors: | DHAR, T.G, GONG, H, WEINSTEIN, D.S, LU, Z, DUAN, J.J.W, STACHURA, S, HAQUE, L, KARMAKAR, A, HEMAGIRI, H, RAUT, D.K, GUPTA, A.K, KHAN, J.A, SACK, J.S, CAMAC, D.M, PUDZIANOWSKI, A.A, WU, D.R, YARDE, M, SHEN, D.R, BOROWSKI, V, XIE, J.H, SUN, H, ARIENZO, C.D, DABROS, M, GALELLA, M.A, WANG, F, WEIGELT, C.A, ZHAO, Q, FOSTER, W, SOMERVILLE, J.E, SALTER-CID, L.M, BARRISH, J.C, CARTER, P.H. | | Deposit date: | 2017-11-17 | | Release date: | 2017-12-20 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.56 Å) | | Cite: | Identification of bicyclic hexafluoroisopropyl alcohol sulfonamides as retinoic acid receptor-related orphan receptor gamma (ROR gamma /RORc) inverse agonists. Employing structure-based drug design to improve pregnane X receptor (PXR) selectivity.
Bioorg. Med. Chem. Lett., 28, 2018
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4KE3
 | | Crystal structure of a glutathione transferase family member from Burkholderia graminis, target efi-507264, no gsh, disordered domains, space group P21, form(2) | | Descriptor: | Glutathione S-transferase domain | | 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, Armstrong, R.N, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2013-04-25 | | Release date: | 2013-05-08 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of a glutathione transferase family member from Burkholderia graminis, target efi-507264, no gsh, disordered domains, space group P21, form(2)
To be Published
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4K7G
 | | Crystal structure of a 3-hydroxyproline dehydratse from agrobacterium vitis, target efi-506470, with bound pyrrole 2-carboxylate, ordered active site | | Descriptor: | 3-hydroxyproline dehydratse, ACETATE ION, CITRIC ACID, ... | | 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: | 2013-04-17 | | Release date: | 2013-05-01 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of a 3-hydroxyproline dehydratse from agrobacterium vitis, target efi-506470, with bound pyrrole 2-carboxylate, ordered active site
To be Published
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4KAE
 | | Crystal structure of Maleylacetoacetate isomerase from Anaeromyxobacter dehalogenans 2CP-1, TARGET EFI-507175, with bound dicarboxyethyl glutathione and citrate in the active site | | Descriptor: | CITRIC ACID, GAMMA-GLUTAMYL-S-(1,2-DICARBOXYETHYL)CYSTEINYLGLYCINE, GLYCEROL, ... | | Authors: | Kim, J, Toro, R, Bhosle, R, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Sojitra, S, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Stead, M, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2013-04-22 | | Release date: | 2013-05-01 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Crystal structure of Maleylacetoacetate isomerase from Anaeromyxobacter dehalogenans 2CP-1, TARGET EFI-507175, with bound dicarboxyethyl glutathione and citrate in the active site
To be Published
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4JUU
 | | Crystal structure of a putative hydroxyproline epimerase from xanthomonas campestris (TARGET EFI-506516) with bound phosphate and unknown ligand | | Descriptor: | CHLORIDE ION, Epimerase, PHOSPHATE ION, ... | | Authors: | Vetting, M.W, Toro, R, Bhosle, R, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Sojitra, S, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Stead, M, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2013-03-25 | | Release date: | 2013-04-17 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Crystal structure of a putative hydroxyproline epimerase from xanthomonas campestris (TARGET EFI-506516) with bound phosphate and unknown ligand
To be Published
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4K8L
 | | Crystal structure of a putative 4-hydroxyproline epimerase/3-hydroxyproline dehydratse from the soil bacterium ochrobacterium anthropi, target efi-506495, disordered loops | | Descriptor: | Proline racemase | | 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 Glen, A, Chowdhury, S, Evens, 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: | 2013-04-18 | | Release date: | 2013-05-01 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of a putative 4-hydroxyproline epimerase/3-hydroxyproline dehydratse from the soil bacterium ochrobacterium anthropi, target efi-506495, disordered loops
To be Published
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4MF5
 | | Crystal structure of glutathione transferase BgramDRAFT_1843 from Burkholderia graminis, Target EFI-507289, with traces of one GSH bound | | Descriptor: | FORMIC ACID, GLUTATHIONE, Glutathione S-transferase domain | | Authors: | Patskovsky, Y, Vetting, M.W, Toro, R, Bhosle, R, Al Obaidi, N, 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, Armstrong, R.N, 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 (1.11 Å) | | Cite: | Crystal structure of glutathione transferase BgramDRAFT_1843 from Burkholderia graminis, Target EFI-507289, with traces of one GSH bound
To be Published
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5BQF
 | | Probable 2-hydroxyacid dehydrogenase from Rhizobium etli CFN 42 in complex with NADP, HEPES and L(+)-tartaric acid | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Langner, K.M, Shabalin, I.G, Handing, K.B, Gasiorowska, O.A, Stead, M, Hillerich, B.S, Chowdhury, S, Hammonds, J, Zimmerman, M.D, Al Obaidi, N, Bonanno, J, Seidel, R, Almo, S.C, Minor, W, New York Structural Genomics Research Consortium (NYSGRC) | | Deposit date: | 2015-05-29 | | Release date: | 2015-06-17 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Probable 2-hydroxyacid dehydrogenase from Rhizobium etli CFN 42 in complex with NADP, HEPES and L-tartaric acid
to be published
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