6PFE
 
 | | Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)-4-methoxybenzoic acid. | | Descriptor: | 2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-methoxybenzoic acid, 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | | Authors: | Czyzyk, D.J, Valhondo, M, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2019-06-21 | | Release date: | 2019-10-02 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.812 Å) | | Cite: | Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors.
Eur.J.Med.Chem., 183, 2019
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8ATJ
 | | Crystal Structure of Shank2-SAM domain | | Descriptor: | CHLORIDE ION, FORMIC ACID, Isoform 4 of SH3 and multiple ankyrin repeat domains protein 2, ... | | Authors: | Bento, I, Gracia Alai, M, Kreienkamp, J.-H. | | Deposit date: | 2022-08-23 | | Release date: | 2022-11-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.117 Å) | | Cite: | Structural deficits in key domains of Shank2 lead to alterations in postsynaptic nanoclusters and to a neurodevelopmental disorder in humans.
Mol Psychiatry, 2022
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2LXO
 | | Identification of the Structural Traits Mediating the Antimicrobial Activity of a Chimeric Peptide of HBD2 and HBD3 | | Descriptor: | Chimeric Peptide | | Authors: | Spudy, B, Soennichsen, F.D, Waetzig, G.H, Grotzinger, J, Jung, S. | | Deposit date: | 2012-08-30 | | Release date: | 2013-08-14 | | Last modified: | 2023-12-13 | | Method: | SOLUTION NMR | | Cite: | Identification of structural traits that increase the antimicrobial activity of a chimeric peptide of human beta-defensins 2 and 3.
Biochem.Biophys.Res.Commun., 427, 2012
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8B10
 | | Crystal Structure of Shank2-SAM mutant domain - L1800W | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Bento, I, Gracia Alai, M, Kreienkamp, J.-H. | | Deposit date: | 2022-09-08 | | Release date: | 2022-11-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural deficits in key domains of Shank2 lead to alterations in postsynaptic nanoclusters and to a neurodevelopmental disorder in humans.
Mol Psychiatry, 2022
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4XSC
 | | Complex structure of thymidylate synthase from varicella zoster virus with a phosphorylated BVDU | | Descriptor: | (E)-5-(2-BROMOVINYL)-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, PENTAETHYLENE GLYCOL, Thymidylate synthase | | Authors: | Hew, K. | | Deposit date: | 2015-01-22 | | Release date: | 2015-12-16 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.901 Å) | | Cite: | Structure of the Varicella Zoster Virus Thymidylate Synthase Establishes Functional and Structural Similarities as the Human Enzyme and Potentiates Itself as a Target of Brivudine.
Plos One, 10, 2015
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8B14
 | | T5 Receptor Binding Protein pb5 in complex with its E. coli receptor FhuA | | Descriptor: | DECYLAMINE-N,N-DIMETHYL-N-OXIDE, FhuA iron-ferrichrome transporter, [(2R,3S,4R,5R,6R)-2-[[(2R,4R,5R,6R)-6-[(1R)-1,2-bis(oxidanyl)ethyl]-4-[(2R,4R,5R,6R)-6-[(1R)-1,2-bis(oxidanyl)ethyl]-2-carboxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-carboxy-5-oxidanyl-oxan-2-yl]oxymethyl]-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-4-(3-nonanoyloxypropanoyloxy)-6-[[(2R,3S,4R,5R,6R)-3-oxidanyl-4-[(3S)-3-oxidanyltetradecanoyl]oxy-5-[[(3R)-3-oxidanyltridecanoyl]amino]-6-phosphonatooxy-oxan-2-yl]methoxy]oxan-3-yl] phosphate, ... | | Authors: | Degroux, S, Effantin, G, Linares, R, Schoehn, G, Breyton, C. | | Deposit date: | 2022-09-09 | | Release date: | 2023-02-08 | | Last modified: | 2024-02-21 | | Method: | ELECTRON MICROSCOPY (2.6 Å) | | Cite: | Deciphering Bacteriophage T5 Host Recognition Mechanism and Infection Trigger.
J.Virol., 97, 2023
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6PFH
 | | Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 2-(2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)-4-cyanophenyl)acetic acid. | | Descriptor: | 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, METHOTREXATE, ... | | Authors: | Czyzyk, D.C, Valhondo, M, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2019-06-21 | | Release date: | 2019-10-02 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.94 Å) | | Cite: | Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors.
Eur.J.Med.Chem., 183, 2019
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1KEE
 | | Inactivation of the Amidotransferase Activity of Carbamoyl Phosphate Synthetase by the Antibiotic Acivicin | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, Carbamoyl-phosphate synthetase large chain, ... | | Authors: | Miles, B.W, Thoden, J.B, Holden, H.M, Raushel, F.M. | | Deposit date: | 2001-11-15 | | Release date: | 2001-12-21 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Inactivation of the amidotransferase activity of carbamoyl phosphate synthetase by the antibiotic acivicin.
J.Biol.Chem., 277, 2002
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6PIF
 | | V. cholerae TniQ-Cascade complex, open conformation | | Descriptor: | Cas7, type I-F CRISPR-associated protein, TniQ monomer 1, ... | | Authors: | Halpin-Healy, T, Klompe, S, Sternberg, S.H. | | Deposit date: | 2019-06-26 | | Release date: | 2019-10-02 | | Last modified: | 2024-03-20 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Structural basis of DNA targeting by a transposon-encoded CRISPR-Cas system.
Nature, 577, 2020
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2N63
 | | Structure of C4VG16KRKP | | Descriptor: | PENTANOIC ACID, antimicrobial peptide C4VG16KRKP | | Authors: | Bhunia, A, Datta, A. | | Deposit date: | 2015-08-11 | | Release date: | 2016-03-23 | | Last modified: | 2024-01-24 | | Method: | SOLUTION NMR | | Cite: | Designing potent antimicrobial peptides by disulphide linked dimerization and N-terminal lipidation to increase antimicrobial activity and membrane perturbation: Structural insights into lipopolysaccharide binding.
J Colloid Interface Sci, 461, 2016
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2N8C
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6PF3
 | | Crystal structure of human thymidylate synthase Delta (7-29) in complex with dUMP and 2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)-4-chlorobenzoic acid | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-chlorobenzoic acid, Thymidylate synthase | | Authors: | Czyzyk, D.J, Valhondo, M, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2019-06-21 | | Release date: | 2019-10-02 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.391 Å) | | Cite: | Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors.
Eur.J.Med.Chem., 183, 2019
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6PFD
 | | Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)terephthalic acid. | | Descriptor: | 2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)benzene-1,4-dicarboxylic acid, 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | | Authors: | Czyzyk, D.J, Valhondo, M, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2019-06-21 | | Release date: | 2019-10-02 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.324 Å) | | Cite: | Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors.
Eur.J.Med.Chem., 183, 2019
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6PF8
 | | Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)-4-chlorobenzoic acid | | Descriptor: | 2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-chlorobenzoic acid, 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | | Authors: | Czyzyk, D.J, Valhondo, M, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2019-06-21 | | Release date: | 2019-10-02 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.533 Å) | | Cite: | Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors.
Eur.J.Med.Chem., 183, 2019
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2N08
 | | NMR structure of a short hydrophobic 11mer peptide in 25 mM SDS solution | | Descriptor: | Short hydrophobic peptide with cyclic constraints | | Authors: | Hoang, H.N, Song, K, Hill, T.A, Derksen, D.R, Edmonds, D.J, Kok, W.M, Limberakis, C, Liras, S, Loria, P.M, Mascitti, V, Mathiowetz, A.M, Mitchell, J.M, Piotrowski, D.W, Price, D.A, Stanton, R.V, Suen, J.Y, Withka, J.M, Griffith, D.A, Fairlie, D.P. | | Deposit date: | 2015-03-04 | | Release date: | 2015-04-15 | | Last modified: | 2015-05-27 | | Method: | SOLUTION NMR | | Cite: | Short Hydrophobic Peptides with Cyclic Constraints Are Potent Glucagon-like Peptide-1 Receptor (GLP-1R) Agonists.
J.Med.Chem., 58, 2015
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6PF9
 | | Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 2-(2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)phenyl)acetic acid. | | Descriptor: | 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, METHOTREXATE, ... | | Authors: | Czyzyk, D.J, Valhondo, M, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2019-06-21 | | Release date: | 2019-10-02 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.89 Å) | | Cite: | Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors.
Eur.J.Med.Chem., 183, 2019
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2MTU
 | | Non-reducible analogues of alpha-conotoxin RgIA: [3,12]-trans dicarba RgIA | | Descriptor: | Dicarba Analogues of alpha-Conotoxin RgIA | | Authors: | Chhabra, S, Robinson, S.D, Norton, R.S. | | Deposit date: | 2014-09-01 | | Release date: | 2014-11-26 | | Last modified: | 2023-12-27 | | Method: | SOLUTION NMR | | Cite: | Dicarba Analogues of alpha-Conotoxin RgIA. Structure, Stability, and Activity at Potential Pain Targets.
J.Med.Chem., 57, 2014
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2NAY
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6PB6
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6PF6
 | | Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)terephthalic acid | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)benzene-1,4-dicarboxylic acid, Thymidylate synthase,Thymidylate synthase | | Authors: | Czyzyk, D.L, Valhondo, M, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2019-06-21 | | Release date: | 2019-10-16 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.502 Å) | | Cite: | Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors.
Eur.J.Med.Chem., 183, 2019
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6PFG
 | | Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)-4-carbamoylbenzoic acid. | | Descriptor: | 2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-carbamoylbenzoic acid, 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | | Authors: | Czyzyk, D.J, Valhondo, M, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2019-06-21 | | Release date: | 2019-10-02 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.706 Å) | | Cite: | Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors.
Eur.J.Med.Chem., 183, 2019
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3U26
 | | Crystal Structure of Engineered Protein. Northeast Structural Genomics Consortium Target OR48 | | Descriptor: | PF00702 domain protein | | Authors: | Seetharaman, J, Lew, S, Nivon, L, Baker, D, Bjelic, S, Ciccosanti, C, Sahdev, S, Xiao, R, Everett, J.K, Acton, T.B, Montelione, G.T, Tong, L, Hunt, J.F, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2011-09-30 | | Release date: | 2011-11-23 | | Last modified: | 2022-03-02 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Computational design of enone-binding proteins with catalytic activity for the Morita-Baylis-Hillman reaction.
Acs Chem.Biol., 8, 2013
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2MTT
 | | Non-reducible analogues of alpha-conotoxin RgIA: [3,12]-cis dicarba RgIA | | Descriptor: | Dicarba Analogues of alpha-Conotoxin RgIA | | Authors: | Chhabra, S, Robinson, S.D, Norton, R.S. | | Deposit date: | 2014-08-31 | | Release date: | 2014-11-26 | | Last modified: | 2023-12-27 | | Method: | SOLUTION NMR | | Cite: | Dicarba Analogues of alpha-Conotoxin RgIA. Structure, Stability, and Activity at Potential Pain Targets.
J.Med.Chem., 57, 2014
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2N09
 | | NMR structure of a short hydrophobic 11mer peptide in DMSO-d6/H2O (1:3) solution | | Descriptor: | Short hydrophobic peptide with cyclic constraints | | Authors: | Hoang, H.N, Song, K, Hill, T.A, Derksen, D.R, Edmonds, D.J, Kok, W.M, Limberakis, C, Liras, S, Loria, P.M, Mascitti, V, Mathiowetz, A.M, Mitchell, J.M, Piotrowski, D.W, Price, D.A, Stanton, R.V, Suen, J.Y, Withka, J.M, Griffith, D.A, Fairlie, D.P. | | Deposit date: | 2015-03-04 | | Release date: | 2015-04-15 | | Last modified: | 2015-05-27 | | Method: | SOLUTION NMR | | Cite: | Short Hydrophobic Peptides with Cyclic Constraints Are Potent Glucagon-like Peptide-1 Receptor (GLP-1R) Agonists.
J.Med.Chem., 58, 2015
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3M3B
 | | The roles of glutamates and metal ions in a rationally designed nitric oxide reductase based on myoglobin: Zn(II)-I107E FeBMb (Zn(II) binding to FeB site) | | Descriptor: | Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, ZINC ION | | Authors: | Lin, Y.-W, Yeung, N, Gao, Y.-G, Miner, K.D, Tian, S, Robinson, H, Lu, Y. | | Deposit date: | 2010-03-08 | | Release date: | 2010-05-12 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Roles of glutamates and metal ions in a rationally designed nitric oxide reductase based on myoglobin.
Proc.Natl.Acad.Sci.USA, 107, 2010
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