5G37
 
 | | MR structure of the binary mosquito larvicide BinAB at pH 5 | | Descriptor: | 41.9 KDA INSECTICIDAL TOXIN, LARVICIDAL TOXIN 51 KDA PROTEIN | | Authors: | Colletier, J.P, Sawaya, M.R, Gingery, M, Rodriguez, J.A, Cascio, D, Brewster, A.S, Michels-Clark, T, Boutet, S, Williams, G.J, Messerschmidt, M, DePonte, D.P, Sierra, R.G, Laksmono, H, Koglin, J.E, Hunter, M.S, W Park, H, Uervirojnangkoorn, M, Bideshi, D.L, Brunger, A.T, Federici, B.A, Sauter, N.K, Eisenberg, D.S. | | Deposit date: | 2016-04-24 | | Release date: | 2016-10-05 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | De Novo Phasing with X-Ray Laser Reveals Mosquito Larvicide Binab Structure.
Nature, 539, 2016
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5G3P
 | | Bacillus cereus formamidase (BceAmiF) acetylated at the active site. | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Gavira, J.A, Conejero-Muriel, M, Martinez-Rodriguez, S. | | Deposit date: | 2016-04-29 | | Release date: | 2017-04-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | A novel cysteine carbamoyl-switch is responsible for the inhibition of formamidase, a nitrilase superfamily member.
Arch.Biochem.Biophys., 662, 2019
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5G1Z
 | | Plasmodium vivax N-myristoyltransferase in complex with a quinoline inhibitor (compound 1) | | Descriptor: | 2-oxopentadecyl-CoA, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Goncalves, V, Brannigan, J.A, Laporte, A, Bell, A.S, Roberts, S.M, Wilkinson, A.J, Leatherbarrow, R.J, Tate, E.W. | | Deposit date: | 2016-04-06 | | Release date: | 2017-02-15 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structure-guided optimization of quinoline inhibitors of Plasmodium N-myristoyltransferase.
Medchemcomm, 8, 2017
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5G20
 | | Leishmania major N-myristoyltransferase in complex with a quinoline inhibitor (compound 19). | | Descriptor: | 6-(BENZYLOXY)-4-(ETHYLSULFANYL)-3-[(MORPHOLIN-4-YL), DIMETHYL SULFOXIDE, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, ... | | Authors: | Goncalves, V, Brannigan, J.A, Laporte, A, Bell, A.S, Roberts, S.M, Wilkinson, A.J, Leatherbarrow, R.J, Tate, E.W. | | Deposit date: | 2016-04-06 | | Release date: | 2017-02-15 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Structure-guided optimization of quinoline inhibitors of Plasmodium N-myristoyltransferase.
Medchemcomm, 8, 2017
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5G22
 | | Plasmodium vivax N-myristoyltransferase in complex with a quinoline inhibitor (compound 26) | | Descriptor: | 2-oxopentadecyl-CoA, CHLORIDE ION, ETHYL 4-[(2-CYANOETHYL)SULFANYL]-6-{[6-(PIPERAZIN-1-YL), ... | | Authors: | Goncalves, V, Brannigan, J.A, Laporte, A, Bell, A.S, Roberts, S.M, Wilkinson, A.J, Leatherbarrow, R.J, Tate, E.W. | | Deposit date: | 2016-04-06 | | Release date: | 2017-02-15 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Structure-guided optimization of quinoline inhibitors of Plasmodium N-myristoyltransferase.
Medchemcomm, 8, 2017
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1L2J
 | | Human Estrogen Receptor beta Ligand-binding Domain in Complex with (R,R)-5,11-cis-diethyl-5,6,11,12-tetrahydrochrysene-2,8-diol | | Descriptor: | (R,R)-5,11-CIS-DIETHYL-5,6,11,12-TETRAHYDROCHRYSENE-2,8-DIOL, ESTROGEN RECEPTOR BETA | | Authors: | Shiau, A.K, Barstad, D, Radek, J.T, Meyers, M.J, Nettles, K.W, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Agard, D.A, Greene, G.L. | | Deposit date: | 2002-02-21 | | Release date: | 2002-05-01 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Structural characterization of a subtype-selective ligand reveals a novel mode of estrogen receptor antagonism.
Nat.Struct.Biol., 9, 2002
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5EEL
 | | Grb7 SH2 with bicyclic peptide inhibitor | | Descriptor: | Bicyclic Peptide Inhibitor, FORMIC ACID, Growth factor receptor-bound protein 7, ... | | Authors: | Watson, G.M, Gunzburg, M.J, Wilce, M.C.J, Wilce, J.A. | | Deposit date: | 2015-10-23 | | Release date: | 2016-06-15 | | Last modified: | 2018-12-26 | | Method: | X-RAY DIFFRACTION (2.47 Å) | | Cite: | Unexpected involvement of staple leads to redesign of selective bicyclic peptide inhibitor of Grb7.
Sci Rep, 6, 2016
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3T64
 | | 5'-Diphenyl Nucleoside Inhibitors of Plasmodium falciparum dUTPase | | Descriptor: | 2',5'-dideoxy-5'-[(diphenylmethyl)amino]uridine, 5'-(BENZHYDRYLAMINO)-2',5'-DIDEOXYURIDINE, Deoxyuridine 5'-triphosphate nucleotidohydrolase, ... | | Authors: | Hampton, S.E, Baragana, B, Schipani, A, Bosch-Navarrete, C, Musso-Buendia, A, Recio, E, Kaiser, M, Whittingham, J.L, Roberts, S.M, Shevtsov, M, Brannigan, J.A, Kahnberg, P, Brun, R, Wilson, K.S, Gonzalez-Pacanowska, D, Johansson, N.G, Gilbert, I.H. | | Deposit date: | 2011-07-28 | | Release date: | 2012-08-29 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Design, synthesis, and evaluation of 5'-diphenyl nucleoside analogues as inhibitors of the Plasmodium falciparum dUTPase.
Chemmedchem, 6, 2011
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5G21
 | | Leishmania major N-myristoyltransferase in complex with a quinoline inhibitor (compound 26). | | Descriptor: | ETHYL 4-[(2-CYANOETHYL)SULFANYL]-6-{[6-(PIPERAZIN-1-YL), GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, MAGNESIUM ION, ... | | Authors: | Goncalves, V, Brannigan, J.A, Laporte, A, Bell, A.S, Roberts, S.M, Wilkinson, A.J, Leatherbarrow, R.J, Tate, E.W. | | Deposit date: | 2016-04-06 | | Release date: | 2017-02-15 | | Last modified: | 2017-06-28 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structure-guided optimization of quinoline inhibitors of Plasmodium N-myristoyltransferase.
Medchemcomm, 8, 2017
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5G6T
 | | Crystal structure of Zn-containing NagZ H174A mutant from Pseudomonas aeruginosa | | Descriptor: | BETA-HEXOSAMINIDASE, DI(HYDROXYETHYL)ETHER, ZINC ION | | Authors: | Acebron, I, Artola-Recolons, C, Mahasenan, K, Mobashery, S, Hermoso, J.A. | | Deposit date: | 2016-07-15 | | Release date: | 2017-05-17 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Catalytic Cycle of the N-Acetylglucosaminidase NagZ from Pseudomonas aeruginosa.
J. Am. Chem. Soc., 139, 2017
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5G5U
 | | Crystal structure of NagZ H174A mutant from Pseudomonas aeruginosa | | Descriptor: | BETA-HEXOSAMINIDASE | | Authors: | Acebron, I, Artola-Recolons, C, Mahasenan, K, Mobashery, S, Hermoso, J.A. | | Deposit date: | 2016-06-05 | | Release date: | 2017-05-17 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Catalytic Cycle of the N-Acetylglucosaminidase NagZ from Pseudomonas aeruginosa.
J. Am. Chem. Soc., 139, 2017
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5HGT
 | | Crystal structure of Staphylococcal nuclease variant Delta+PHS L25K/I92T at cryogenic temperature | | Descriptor: | CALCIUM ION, THYMIDINE-3',5'-DIPHOSPHATE, Thermonuclease | | Authors: | Skerritt, L.A, Caro, J.A, Schlessman, J.L, Garcia-Moreno E, B. | | Deposit date: | 2016-01-08 | | Release date: | 2016-01-20 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Crystal structure of Staphylococcal nuclease variant Delta+PHS L25K/I92T at cryogenic temperature
To be Published
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5HBS
 | | Crystal structure of human cellular retinol binding protein 1 in complex with all-trans-retinol at 0.89 angstrom. | | Descriptor: | RETINOL, Retinol-binding protein 1 | | Authors: | Golczak, M, Arne, J.M, Silvaroli, J.A, Kiser, P.D, Banerjee, S. | | Deposit date: | 2016-01-02 | | Release date: | 2016-03-02 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (0.89 Å) | | Cite: | Ligand Binding Induces Conformational Changes in Human Cellular Retinol-binding Protein 1 (CRBP1) Revealed by Atomic Resolution Crystal Structures.
J.Biol.Chem., 291, 2016
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5HA1
 | | Crystal structure of human cellular retinol binding protein 1 in complex with retinylamine | | Descriptor: | (2~{E},4~{E},6~{E},8~{E})-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine, Retinol-binding protein 1 | | Authors: | Golczak, M, Arne, J.M, Silvaroli, J.A, Kiser, P.D, Banerjee, S. | | Deposit date: | 2015-12-29 | | Release date: | 2016-03-02 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Ligand Binding Induces Conformational Changes in Human Cellular Retinol-binding Protein 1 (CRBP1) Revealed by Atomic Resolution Crystal Structures.
J.Biol.Chem., 291, 2016
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5FQI
 | | W229D and F290W mutant of the last common ancestor of Gram-negative bacteria (GNCA4) beta-lactamase class A | | Descriptor: | 1,2-ETHANEDIOL, 2-(2-METHOXYETHOXY)ETHANOL, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Gavira, J.A, Risso, V.A, Martinez-Rodriguez, S, Sanchez-Ruiz, J.M. | | Deposit date: | 2015-12-11 | | Release date: | 2016-12-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | De novo active sites for resurrected Precambrian enzymes.
Nat Commun, 8, 2017
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5G0S
 | | InhA in complex with a DNA encoded library hit | | Descriptor: | ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], N-[4-[2-[(2S)-4-[2-(methylamino)-2-oxidanylidene-ethyl]-3-oxidanylidene-2-(phenylmethyl)piperazin-1-yl]-2-oxidanylidene-ethyl]cyclohexyl]-2-(3-methyl-1-benzothiophen-2-yl)ethanamide, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Read, J.A, Breed, J. | | Deposit date: | 2016-03-22 | | Release date: | 2016-11-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Discovery of Cofactor-Specific, Bactericidal Mycobacterium Tuberculosis Inha Inhibitors Using DNA-Encoded Library Technology
Proc.Natl.Acad.Sci.USA, 113, 2016
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5FRD
 | | Structure of a thermophilic esterase | | Descriptor: | CARBOXYLESTERASE (EST-2), CHLORIDE ION, CITRATE ANION, ... | | Authors: | Sayer, C, Finnigan, W, Isupov, M.N, Levisson, M, Kengen, S.W.M, van der Oost, J, Harmer, N, Littlechild, J.A. | | Deposit date: | 2015-12-17 | | Release date: | 2016-05-25 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structural and Biochemical Characterisation of Archaeoglobus Fulgidus Esterase Reveals a Bound Coa Molecule in the Vicinity of the Active Site.
Sci.Rep., 6, 2016
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5F9R
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3RD2
 | | NIP45 SUMO-like Domain 2 | | Descriptor: | NFATC2-interacting protein | | Authors: | Perry, J.J.P, Arvai, A.S, Tainer, J.A. | | Deposit date: | 2011-03-31 | | Release date: | 2011-04-27 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | DNA repair and global sumoylation are regulated by distinct Ubc9 noncovalent complexes.
Mol.Cell.Biol., 31, 2011
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3QS3
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5HRY
 | | Computationally Designed Cyclic Dimer ank3C2_1 | | Descriptor: | ank3C2_1 | | Authors: | Cascio, D, McNamara, D.E, Fallas, J.A, Baker, D, Yeates, T.O. | | Deposit date: | 2016-01-24 | | Release date: | 2017-04-12 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Computational design of self-assembling cyclic protein homo-oligomers.
Nat Chem, 9, 2017
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5HEL
 | | Crystal structure of the N-terminus Y153H bromodomain mutant of human BRD2 | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 2 | | Authors: | Tallant, C, Lori, C, Pasquo, A, Chiaraluce, R, Consalvi, V, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S. | | Deposit date: | 2016-01-06 | | Release date: | 2016-01-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Crystal structure of the N-terminus Y153H bromodomain mutant of human BRD2
To Be Published
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5HEN
 | | Crystal structure of the N-terminus R100L bromodomain mutant of human BRD2 | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 2 | | Authors: | Tallant, C, Lori, C, Pasquo, A, Chiaraluce, R, Consalvi, V, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S. | | Deposit date: | 2016-01-06 | | Release date: | 2016-01-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Crystal structure of the N-terminus R100L bromodomain mutant of human BRD2
To Be Published
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5H9A
 | | Crystal structure of the Apo form of human cellular retinol binding protein 1 | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Retinol-binding protein 1 | | Authors: | Golczak, M, Arne, J.M, Silvaroli, J.A, Kiser, P.D, Banerjee, S. | | Deposit date: | 2015-12-26 | | Release date: | 2016-03-02 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.381 Å) | | Cite: | Ligand Binding Induces Conformational Changes in Human Cellular Retinol-binding Protein 1 (CRBP1) Revealed by Atomic Resolution Crystal Structures.
J.Biol.Chem., 291, 2016
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5G3R
 | | Crystal structure of NagZ from Pseudomonas aeruginosa in complex with N-acetylglucosamine and L-Ala-1,6-anhydroMurNAc | | Descriptor: | 2-[[(2R)-2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-oxidanyl-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Beta-hexosaminidase, ... | | Authors: | Acebron, I, Artola-Recolons, C, Mahasenan, K, Mobashery, S, Hermoso, J.A. | | Deposit date: | 2016-04-30 | | Release date: | 2017-05-17 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Catalytic Cycle of the N-Acetylglucosaminidase NagZ from Pseudomonas aeruginosa.
J. Am. Chem. Soc., 139, 2017
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