3CU0
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![BU of 3cu0 by Molmil](/molmil-images/mine/3cu0) | human beta 1,3-glucuronyltransferase I (GlcAT-I) in complex with UDP and GAL-GAL(6-SO4)-XYL(2-PO4)-O-SER | Descriptor: | Galactosylgalactosylxylosylprotein 3-beta-glucuronosyltransferase 3, MANGANESE (II) ION, SULFATE ION, ... | Authors: | Tone, Y, Pedersen, L.C, Yamamoto, T, Kitagawa, H, Nishihara-Shimizu, J, Tamura, J, Negishi, M, Sugahara, K. | Deposit date: | 2008-04-15 | Release date: | 2008-05-06 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | 2-o-phosphorylation of xylose and 6-o-sulfation of galactose in the protein linkage region of glycosaminoglycans influence the glucuronyltransferase-I activity involved in the linkage region synthesis. J.Biol.Chem., 283, 2008
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6TFZ
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![BU of 6tfz by Molmil](/molmil-images/mine/6tfz) | Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 19 | Descriptor: | 1,2-ETHANEDIOL, Epidermal growth factor receptor, SULFATE ION, ... | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | Deposit date: | 2019-11-14 | Release date: | 2020-09-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Targeting Her2-insYVMA with Covalent Inhibitors-A Focused Compound Screening and Structure-Based Design Approach. J.Med.Chem., 63, 2020
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4YWH
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![BU of 4ywh by Molmil](/molmil-images/mine/4ywh) | CRYSTAL STRUCTURE OF AN ABC TRANSPORTER SOLUTE BINDING PROTEIN (IPR025997) FROM ACTINOBACILLUS SUCCINOGENES 130Z (Asuc_0499, TARGET EFI-511068) WITH BOUND D-XYLOSE | Descriptor: | ABC TRANSPORTER SOLUTE BINDING PROTEIN, beta-D-xylopyranose | Authors: | Vetting, M.W, Al Obaidi, N.F, Toro, R, Morisco, L.L, Benach, J, Koss, J, Wasserman, S.R, Attonito, J.D, Scott Glenn, A, Chamala, S, Chowdhury, S, Lafleur, J, Love, J, Seidel, R.D, Whalen, K.L, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2015-03-20 | Release date: | 2015-04-15 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | CRYSTAL STRUCTURE OF AN ABC TRANSPORTER SOLUTE BINDING PROTEIN (IPR025997) FROM ACTINOBACILLUS SUCCINOGENES 130Z (Asuc_0499, TARGET EFI-511068) WITH BOUND D-XYLOSE To be published
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6GL3
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![BU of 6gl3 by Molmil](/molmil-images/mine/6gl3) | Crystal structure of human Phosphatidylinositol 4-kinase III beta (PI4KIIIbeta) in complex with ligand 44 | Descriptor: | (3~{S})-4-(6-azanyl-1-methyl-pyrazolo[3,4-d]pyrimidin-4-yl)-~{N}-(4-methoxy-2-methyl-phenyl)-3-methyl-piperazine-1-carboxamide, Phosphatidylinositol 4-kinase beta,Phosphatidylinositol 4-kinase beta | Authors: | Lammens, A, Augustin, M, Steinbacher, S, Reuberson, J. | Deposit date: | 2018-05-22 | Release date: | 2018-08-15 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.77 Å) | Cite: | Discovery of a Potent, Orally Bioavailable PI4KIII beta Inhibitor (UCB9608) Able To Significantly Prolong Allogeneic Organ Engraftment in Vivo. J. Med. Chem., 61, 2018
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5K8Y
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![BU of 5k8y by Molmil](/molmil-images/mine/5k8y) | Structure of the Mus musclus Langerin carbohydrate recognition domain | Descriptor: | C-type lectin domain family 4 member K, CALCIUM ION, GLYCEROL, ... | Authors: | Loll, B, Aretz, J, Rademacher, C, Wahl, M.C. | Deposit date: | 2016-05-31 | Release date: | 2016-12-07 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Bacterial Polysaccharide Specificity of the Pattern Recognition Receptor Langerin Is Highly Species-dependent. J. Biol. Chem., 292, 2017
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4YIC
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![BU of 4yic by Molmil](/molmil-images/mine/4yic) | CRYSTAL STRUCTURE OF A TRAP TRANSPORTER SOLUTE BINDING PROTEIN (IPR025997) FROM BORDETELLA BRONCHISEPTICA RB50 (BB0280, TARGET EFI-500035) WITH BOUND PICOLINIC ACID | Descriptor: | ACETATE ION, CALCIUM ION, IMIDAZOLE, ... | Authors: | Vetting, M.W, Al Obaidi, N.F, Toro, R, Morisco, L.L, Benach, J, Koss, J, Wasserman, S.R, Attonito, J.D, Scott Glenn, A, Chamala, S, Chowdhury, S, Lafleur, J, Love, J, Seidel, R.D, Whalen, K.L, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2015-03-01 | Release date: | 2015-04-01 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | CRYSTAL STRUCTURE OF A TRAP TRANSPORTER SOLUTE BINDING PROTEIN (IPR025997) FROM BORDETELLA BRONCHISEPTICA RB50 (BB0280, TARGET EFI-500035) WITH BOUND PICOLINIC ACID To be published
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5Q0U
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![BU of 5q0u by Molmil](/molmil-images/mine/5q0u) | Ligand binding to FARNESOID-X-RECEPTOR | Descriptor: | Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, trans-4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)cyclohexyl hydrogen sulfate | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-05-31 | Release date: | 2017-07-05 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des., 32, 2018
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5Q1C
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![BU of 5q1c by Molmil](/molmil-images/mine/5q1c) | Ligand binding to FARNESOID-X-RECEPTOR | Descriptor: | (2S)-2-cyclohexyl-2-[2-(2,6-dimethoxypyridin-3-yl)-5,6-difluoro-1H-benzimidazol-1-yl]-N-(trans-4-hydroxycyclohexyl)acetamide, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-05-31 | Release date: | 2017-07-05 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des., 32, 2018
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4YQY
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![BU of 4yqy by Molmil](/molmil-images/mine/4yqy) | Crystal Structure of a putative Dehydrogenase from Sulfitobacter sp. (COG1028) (TARGET EFI-513936) in its APO form | Descriptor: | MAGNESIUM ION, Putative Dehydrogenase | Authors: | Yadava, U, Vetting, M.W, Al Obaidi, N.F, Toro, R, Morisco, L.L, Benach, J, Koss, J, Wasserman, S.R, Attonito, J.D, Scott Glenn, A, Chamala, S, Chowdhury, S, Lafleur, J, Love, J, Seidel, R.D, Whalen, K.L, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2015-03-13 | Release date: | 2015-03-25 | Method: | X-RAY DIFFRACTION (1.381 Å) | Cite: | Crystal Structure of a putative Dehydrogenase from Sulfitobacter sp. (COG1028, TARGET EFI-513936) in its APO form To be published
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4R6K
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![BU of 4r6k by Molmil](/molmil-images/mine/4r6k) | Crystal structure of ABC transporter substrate-binding protein YesO from Bacillus subtilis, TARGET EFI-510761, an open conformation | Descriptor: | SODIUM ION, SOLUTE-BINDING PROTEIN | Authors: | Patskovsky, Y, Toro, R, Bhosle, R, Al Obaidi, N, Chamala, S, Attonito, J.D, Scott Glenn, A, Chowdhury, S, Lafleur, J, Siedel, R.D, Hillerich, B, Love, J, Whalen, K.L, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2014-08-25 | Release date: | 2014-09-10 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Crystal structure of transporter Yeso from Bacillus subtilis, Target Efi-510761 To be Published
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4RIL
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![BU of 4ril by Molmil](/molmil-images/mine/4ril) | Structure of the amyloid forming segment, GAVVTGVTAVA, from the NAC domain of Parkinson's disease protein alpha-synuclein, residues 68-78, determined by electron diffraction | Descriptor: | Alpha-synuclein | Authors: | Rodriguez, J.A, Ivanova, M, Sawaya, M.R, Cascio, D, Reyes, F, Shi, D, Johnson, L, Guenther, E, Sangwan, S, Hattne, J, Nannenga, B, Brewster, A.S, Messerschmidt, M, Boutet, S, Sauter, N.K, Gonen, T, Eisenberg, D.S. | Deposit date: | 2014-10-06 | Release date: | 2015-08-26 | Last modified: | 2023-09-20 | Method: | ELECTRON CRYSTALLOGRAPHY (1.43 Å) | Cite: | Structure of the toxic core of alpha-synuclein from invisible crystals. Nature, 525, 2015
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4YS6
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![BU of 4ys6 by Molmil](/molmil-images/mine/4ys6) | CRYSTAL STRUCTURE OF AN ABC TRANSPORTER SOLUTE BINDING PROTEIN (IPR025997) FROM CLOSTRIDIUM PHYTOFERMENTANS (Cphy_1585, TARGET EFI-511156) WITH BOUND BETA-D-GLUCOSE | Descriptor: | CHLORIDE ION, Putative solute-binding component of ABC transporter, SODIUM ION, ... | Authors: | Vetting, M.W, Patskovsky, Y, Al Obaidi, N.F, Toro, R, Morisco, L.L, Benach, J, Koss, J, Wasserman, S.R, Attonito, J.D, Scott Glenn, A, Chamala, S, Chowdhury, S, Lafleur, J, Love, J, Seidel, R.D, Whalen, K.L, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2015-03-16 | Release date: | 2015-04-08 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.698 Å) | Cite: | CRYSTAL STRUCTURE OF AN ABC TRANSPORTER SOLUTE BINDING PROTEIN (IPR025997) FROM CLOSTRIDIUM PHYTOFERMENTANS (Cphy_1585, TARGET EFI-511156) WITH BOUND BETA-D-GLUCOSE To be published
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2C47
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![BU of 2c47 by Molmil](/molmil-images/mine/2c47) | Structure of casein kinase 1 gamma 2 | Descriptor: | (2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL, CASEIN KINASE 1 GAMMA 2 ISOFORM, MAGNESIUM ION | Authors: | Bunkoczi, G, Rellos, P, Das, S, Ugochukwu, E, Fedorov, O, Sobott, F, Eswaran, J, Amos, A, Ball, L, von Delft, F, Bullock, A, Debreczeni, J, Turnbull, A, Sundstrom, M, Weigelt, J, Arrowsmith, C, Edwards, A, Knapp, S. | Deposit date: | 2005-10-16 | Release date: | 2005-11-07 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | The Structure of Casein Kinase 1 Gamma 2 To be Published
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6T3O
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![BU of 6t3o by Molmil](/molmil-images/mine/6t3o) | Crystal structure of the human myomesin domain 10 | Descriptor: | AZIDE ION, Myomesin-1 | Authors: | Duskova, J, Petrokova, H, Maly, P. | Deposit date: | 2019-10-11 | Release date: | 2021-03-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Myomedin scaffold variants targeted to 10E8 HIV-1 broadly neutralizing antibody mimic gp41 epitope and elicit HIV-1 virus-neutralizing sera in mice. Virulence, 12, 2021
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4RMG
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![BU of 4rmg by Molmil](/molmil-images/mine/4rmg) | Human Sirt2 in complex with SirReal2 and NAD+ | Descriptor: | 2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]acetamide, NAD-dependent protein deacetylase sirtuin-2, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Rumpf, T, Schiedel, M, Karaman, B, Roessler, C, North, B.J, Lehotzky, A, Olah, J, Ladwein, K.I, Schmidtkunz, K, Gajer, M, Pannek, M, Steegborn, C, Sinclair, D.A, Gerhardt, S, Ovadi, J, Schutkowski, M, Sippl, W, Einsle, O, Jung, M. | Deposit date: | 2014-10-21 | Release date: | 2015-02-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Selective Sirt2 inhibition by ligand-induced rearrangement of the active site. Nat Commun, 6, 2015
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4RXU
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![BU of 4rxu by Molmil](/molmil-images/mine/4rxu) | Crystal structure of carbohydrate transporter solute binding protein CAUR_1924 from Chloroflexus aurantiacus, Target EFI-511158, in complex with D-glucose | Descriptor: | CITRIC ACID, Periplasmic sugar-binding protein, beta-D-glucopyranose | Authors: | Patskovsky, Y, Toro, R, Bhosle, R, Al Obaidi, N, Morisco, L.L, Wasserman, S.R, Chamala, S, Attonito, J.D, Scott Glenn, A, Chowdhury, S, Lafleur, J, Hillerich, B, Siedel, R.D, Love, J, Whalen, K.L, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2014-12-11 | Release date: | 2014-12-24 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Crystal structure of sugar transporter CAUR_1924 from Chloroflexus aurantiacus, Target EFI-511158 To be Published
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4RY1
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![BU of 4ry1 by Molmil](/molmil-images/mine/4ry1) | Crystal structure of periplasmic solute binding protein ECA2210 from Pectobacterium atrosepticum SCRI1043, Target EFI-510858 | Descriptor: | ACETATE ION, GLYCEROL, Periplasmic solute binding protein | Authors: | Patskovsky, Y, Toro, R, Bhosle, R, Al Obaidi, N, Morisco, L.L, Wasserman, S.R, Chamala, S, Attonito, J.D, Scott Glenn, A, Chowdhury, S, Lafleur, J, Hillerich, B, Siedel, R.D, Love, J, Whalen, K.L, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2014-12-12 | Release date: | 2014-12-24 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Crystal structure of periplasmic solute binding protein ECA2210 from Pectobacterium atrosepticum, Target EFI-510858 To be Published
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5CTW
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![BU of 5ctw by Molmil](/molmil-images/mine/5ctw) | Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a fragment | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-(butanoylamino)thiophene-3-carboxamide, CHLORIDE ION, ... | Authors: | Andersen, O.A, Barker, J, Hadfield, A.T, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C, Mesleh, M, Cross, J.B, Zhang, J, Yang, Q, Lippa, B, Ryan, M.D. | Deposit date: | 2015-07-24 | Release date: | 2016-02-03 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Fragment-based discovery of DNA gyrase inhibitors targeting the ATPase subunit of GyrB. Bioorg.Med.Chem.Lett., 26, 2016
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5CTX
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![BU of 5ctx by Molmil](/molmil-images/mine/5ctx) | Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a fragment | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-phenyl-3-[2-(pyridin-3-yl)-1,3-thiazol-5-yl]-2,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one, DNA gyrase subunit B, ... | Authors: | Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C, Mesleh, M, Cross, J.B, Zhang, J, Yang, Q, Lippa, B, Ryan, M.D. | Deposit date: | 2015-07-24 | Release date: | 2016-02-03 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Fragment-based discovery of DNA gyrase inhibitors targeting the ATPase subunit of GyrB. Bioorg.Med.Chem.Lett., 26, 2016
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5CPH
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![BU of 5cph by Molmil](/molmil-images/mine/5cph) | Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a fragment | Descriptor: | (3E)-3-(pyridin-3-ylmethylidene)-1,3-dihydro-2H-indol-2-one, (4S)-2-METHYL-2,4-PENTANEDIOL, DNA gyrase subunit B, ... | Authors: | Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C, Mesleh, M, Cross, J.B, Zhang, J, Yang, Q, Lippa, B, Ryan, M.D. | Deposit date: | 2015-07-21 | Release date: | 2016-02-03 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Fragment-based discovery of DNA gyrase inhibitors targeting the ATPase subunit of GyrB. Bioorg.Med.Chem.Lett., 26, 2016
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2CJT
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![BU of 2cjt by Molmil](/molmil-images/mine/2cjt) | Structural Basis for a Munc13-1 Homodimer - Munc13-1 - RIM Heterodimer Switch: C2-domains as Versatile Protein-Protein Interaction Modules | Descriptor: | 1,2-ETHANEDIOL, FORMIC ACID, UNC-13 HOMOLOG A | Authors: | Lu, J, Machius, M, Dulubova, I, Dai, H, Sudhof, T.C, Tomchick, D.R, Rizo, J. | Deposit date: | 2006-04-06 | Release date: | 2006-06-07 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.44 Å) | Cite: | Structural Basis for a Munc13-1 Dimeric to Munc13-1/Rim Heterodimer Switch Plos Biol., 4, 2006
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4S39
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![BU of 4s39 by Molmil](/molmil-images/mine/4s39) | IspG in complex with HMBPP | Descriptor: | (2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphosphate, 4-hydroxy-3-methylbut-2-en-1-yl diphosphate synthase, GLYCEROL, ... | Authors: | Quitterer, F, Frank, A, Wang, K, Guodong, R, O'Dowd, B, Li, J, Guerra, F, Abdel-Azeim, S, Bacher, A, Eppinger, J, Oldfield, E, Groll, M. | Deposit date: | 2015-01-26 | Release date: | 2015-04-29 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Atomic-Resolution Structures of Discrete Stages on the Reaction Coordinate of the [Fe4S4] Enzyme IspG (GcpE). J.Mol.Biol., 427, 2015
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5KRE
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![BU of 5kre by Molmil](/molmil-images/mine/5kre) | Covalent inhibitor of LYPLAL1 | Descriptor: | (2~{R})-2-phenylpiperidine-1-carbaldehyde, Lysophospholipase-like protein 1, NITRATE ION | Authors: | Pandit, J. | Deposit date: | 2016-07-07 | Release date: | 2016-07-20 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of a Selective Covalent Inhibitor of Lysophospholipase-like 1 (LYPLAL1) as a Tool to Evaluate the Role of this Serine Hydrolase in Metabolism. Acs Chem.Biol., 11, 2016
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4RK1
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![BU of 4rk1 by Molmil](/molmil-images/mine/4rk1) | Crystal structure of LacI family transcriptional regulator from Enterococcus faecium, Target EFI-512930, with bound ribose | Descriptor: | CHLORIDE ION, Ribose transcriptional regulator, alpha-D-ribofuranose | Authors: | Patskovsky, Y, Toro, R, Bhosle, R, Al Obaidi, N, Chamala, S, Attonito, J.D, Scott Glenn, A, Chowdhury, S, Lafleur, J, Siedel, R.D, Hillerich, B, Love, J, Whalen, K.L, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2014-10-11 | Release date: | 2014-10-29 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal Structure of LacI Transcriptional Regulator Rbsr from Enterococcus faecium, Target EFI-512930 To be Published
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3COU
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![BU of 3cou by Molmil](/molmil-images/mine/3cou) | Crystal structure of human Nudix motif 16 (NUDT16) | Descriptor: | Nucleoside diphosphate-linked moiety X motif 16 | Authors: | Tresaugues, L, Moche, M, Arrowsmith, C.H, Berglund, H, Busam, R.D, Collins, R, Dahlgren, L.G, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Herman, M.D, Johansson, A, Johansson, I, Kallas, A, Karlberg, T, Kotenyova, T, Lehtio, L, Nilsson, M.E, Nyman, T, Persson, C, Sagemark, J, Schueler, H, Svensson, L, Thorsell, A.G, Van Den Berg, S, Welin, M, Weigelt, J, Wikstrom, M, Nordlund, P, Structural Genomics Consortium (SGC) | Deposit date: | 2008-03-29 | Release date: | 2008-04-15 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structure of human Nudix motif 16 (NUDT16). To be Published
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