5J0I
 
 | | De novo design of protein homo-oligomers with modular hydrogen bond network-mediated specificity | | Descriptor: | Designed protein 2L6HC3_12 | | Authors: | Sankaran, B, Zwart, P.H, Pereira, J.H, Baker, D, Boyken, S, Chen, Z, Groves, B, Langan, R.A, Oberdorfer, G, Ford, A, Gilmore, J, Xu, C, DiMaio, F, Seelig, G. | | Deposit date: | 2016-03-28 | | Release date: | 2016-05-25 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.202 Å) | | Cite: | De novo design of protein homo-oligomers with modular hydrogen-bond network-mediated specificity.
Science, 352, 2016
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4Q2S
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4Q1D
 | | Human dCK C4S-S74E mutant in complex with UDP and the inhibitor 9 {2-{[(1R)-1-{2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl}ethyl]sulfanyl}pyrimidine-4,6-diamine} | | Descriptor: | (R)-2-((1-(2-(3-(2-fluoroethoxy)-4-methoxyphenyl)-5-propylthiazol-4-yl)ethyl)thio)pyrimidine-4,6-diamine, Deoxycytidine kinase, URIDINE-5'-DIPHOSPHATE | | Authors: | Nomme, J, Lavie, A. | | Deposit date: | 2014-04-03 | | Release date: | 2015-02-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-guided development of deoxycytidine kinase inhibitors with nanomolar affinity and improved metabolic stability.
J.Med.Chem., 57, 2014
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2IVP
 | | Structure of UP1 protein | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, FE (II) ION, O-SIALOGLYCOPROTEIN ENDOPEPTIDASE | | Authors: | Hecker, A, Leulliot, N, Graille, M, Dorlet, P, Quevillon-Cheruel, S, Ulryck, N, Van Tilbeurgh, H, Forterre, P. | | Deposit date: | 2006-06-14 | | Release date: | 2007-07-31 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | An Archaeal Orthologue of the Universal Protein Kae1 is an Iron Metalloprotein which Exhibits Atypical DNA-Binding Properties and Apurinic-Endonuclease Activity in Vitro.
Nucleic Acids Res., 35, 2007
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4E8O
 | | Crystal structure of aminoglycoside antibiotic 6'-N-acetyltransferase AAC(6')-Ih from Acinetobacter baumannii | | Descriptor: | Aac(6')-Ih protein, CHLORIDE ION | | Authors: | Stogios, P.J, Minasov, G, Dong, A, Evdokimova, E, Yim, V, Courvalin, P, Savchenko, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2012-03-20 | | Release date: | 2012-04-04 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.138 Å) | | Cite: | Structural and Biochemical Characterization of Acinetobacter spp. Aminoglycoside Acetyltransferases Highlights Functional and Evolutionary Variation among Antibiotic Resistance Enzymes.
ACS Infect Dis., 3, 2017
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4Q29
 | | Ensemble Refinement of plu4264 protein from Photorhabdus luminescens | | Descriptor: | NICKEL (II) ION, SODIUM ION, plu4264 protein | | Authors: | Wang, F, Michalska, K, Li, H, Jedrzejczak, R, Babnigg, G, Bingman, C.A, Yennamalli, R, Weerth, S, Miller, M.D, Thomas, M.G, Joachimiak, A, Phillips Jr, G.N, Enzyme Discovery for Natural Product Biosynthesis (NatPro), Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2014-04-07 | | Release date: | 2014-05-07 | | Last modified: | 2015-02-11 | | Method: | X-RAY DIFFRACTION (1.349 Å) | | Cite: | Structure of a cupin protein Plu4264 from Photorhabdus luminescens subsp. laumondii TTO1 at 1.35 angstrom resolution.
Proteins, 83, 2015
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4Q43
 | | Polymerase-damaged DNA complex | | Descriptor: | 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]cytidine, DNA (5'-D(*T*CP*TP*AP*GP*GP*GP*TP*CP*CP*TP*AP*GP*GP*AP*CP*CP*C)-3'), DNA (5'-D(*TP*CP*TP*(RDG)P*GP*GP*GP*TP*CP*CP*TP*AP*GP*GP*AP*CP*CP*C)-3'), ... | | Authors: | Kottur, J, Sharma, A, Nair, D.T. | | Deposit date: | 2014-04-13 | | Release date: | 2015-05-06 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Unique structural features in DNA polymerase IV enable efficient bypass of the N2 adduct induced by the nitrofurazone antibiotic
Structure, 23, 2015
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4Q4O
 | | tRNA-Guanine Transglycosylase (TGT) in Complex with 6-Amino-2-{[2-(piperidin-1-yl)ethyl]amino}-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one | | Descriptor: | 6-amino-2-{[2-(piperidin-1-yl)ethyl]amino}-3,5-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Neeb, M, Heine, A, Klebe, G. | | Deposit date: | 2014-04-15 | | Release date: | 2014-07-09 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Beyond Affinity: Enthalpy-Entropy Factorization Unravels Complexity of a Flat Structure-Activity Relationship for Inhibition of a tRNA-Modifying Enzyme.
J.Med.Chem., 57, 2014
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1AZ8
 | | BOVINE TRYPSIN COMPLEXED TO BIS-PHENYLAMIDINE INHIBITOR | | Descriptor: | +/-METHYL 4-(AMINOIMINOMETHYL)-BETA-[3- INH (AMINOIMINO)PHENYL]BENZENE PENTANOATE, TRYPSIN | | Authors: | Alexander, R, Smallwood, A. | | Deposit date: | 1997-11-26 | | Release date: | 1999-01-13 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Unexpected Binding Mode of a Bis-Phenylamidine Factor Xa Inhibitor Complexed to Bovine Trypsin
To be Published
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4Q88
 | | Glycosyl hydrolase family 88 from Bacteroides vulgatus | | Descriptor: | 1,2-ETHANEDIOL, SULFATE ION, Uncharacterized protein | | Authors: | Osipiuk, J, Li, H, Endres, M, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2014-04-25 | | Release date: | 2014-05-21 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Glycosyl hydrolase Family 88 from Bacteroides vulgatus
To be Published
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5J50
 | | Structure of tetrameric jacalin complexed with Gal beta-(1,3) GalNAc-alpha-OPNP | | Descriptor: | 1,2-ETHANEDIOL, Agglutinin alpha chain, Agglutinin beta-3 chain, ... | | Authors: | Abhinav, K.V, Sharma, K, Surolia, A, Vijayan, M. | | Deposit date: | 2016-04-01 | | Release date: | 2017-02-08 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structure of tetrameric jacalin complexed with Gal beta-(1,3) GalNAc-alpha-OPNP
To Be Published
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4Q8V
 | | tRNA-Guanine Transglycosylase (TGT) in Complex with 4-[2-({6-Amino-8-oxo-1H,7H,8H-imidazo[4,5-g]quinazolin-2-yl}amino)ethyl]benzonitrile | | Descriptor: | 4-{2-[(6-amino-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-2-yl)amino]ethyl}benzonitrile, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Neeb, M, Heine, A, Klebe, G. | | Deposit date: | 2014-04-28 | | Release date: | 2015-05-20 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.396 Å) | | Cite: | Addressing a New Subpocket of TGT by Elongated 2-Amino-lin-benzoguanines
To be Published
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4Q8O
 | | tRNA-Guanine Transglycosylase (TGT) Mutant V262T in Complex with 6-Amino-2-{[2-(morpholin-4-yl)ethyl]amino}-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one | | Descriptor: | 6-amino-2-[(2-morpholin-4-ylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Neeb, M, Heine, A, Klebe, G. | | Deposit date: | 2014-04-28 | | Release date: | 2015-05-20 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.887 Å) | | Cite: | Creating a Resistance Model for TGT: The Effect of Mutations on Flexible lin-Benzoguanine Substituents
To be Published
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7KJR
 | | Cryo-EM structure of SARS-CoV-2 ORF3a | | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, Apolipoprotein A-I, ORF3a protein | | Authors: | Kern, D.M, Hoel, C.M, Kotecha, A, Brohawn, S.G. | | Deposit date: | 2020-10-26 | | Release date: | 2020-11-18 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (2.08 Å) | | Cite: | Cryo-EM structure of SARS-CoV-2 ORF3a in lipid nanodiscs.
Nat.Struct.Mol.Biol., 28, 2021
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2BMI
 | | METALLO-BETA-LACTAMASE | | Descriptor: | PROTEIN (CLASS B BETA-LACTAMASE), SODIUM ION, ZINC ION | | Authors: | Carfi, A, Duee, E, Dideberg, O. | | Deposit date: | 1998-09-17 | | Release date: | 1998-09-23 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | X-ray structure of the ZnII beta-lactamase from Bacteroides fragilis in an orthorhombic crystal form.
Acta Crystallogr.,Sect.D, 54, 1998
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4EID
 | | Crystal structure of cytochrome c6 Q57V mutant from Synechococcus sp. PCC 7002 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Cytochrome c6, HEME C | | Authors: | Krzywda, S, Bialek, W, Zatwarnicki, P, Jaskolski, M, Szczepaniak, A. | | Deposit date: | 2012-04-05 | | Release date: | 2013-04-10 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.13 Å) | | Cite: | Cytochrome c6 and c6C from Synechococcus sp. PCC 7002 - structure and function.
To be Published
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7KP7
 | | asymmetric mTNF-alpha hTNFR1 complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, SULFATE ION, Tumor necrosis factor, ... | | Authors: | Arakaki, T.L, Fox III, D, Edwards, T.E, Foley, A, Ceska, T. | | Deposit date: | 2020-11-10 | | Release date: | 2021-01-13 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Structural insights into the disruption of TNF-TNFR1 signalling by small molecules stabilising a distorted TNF.
Nat Commun, 12, 2021
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7NLM
 | | LasB, N-aryl-2-butylmercaptoacetamide | | Descriptor: | (S)-2-mercapto-N-(4-methoxyphenyl)-4-methylpentanamide, CALCIUM ION, Pro-elastase, ... | | Authors: | Koehnke, J, Sikandar, A. | | Deposit date: | 2021-02-22 | | Release date: | 2022-09-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | LasB, N-aryl-2-butylmercaptoacetamide inhibitor complex
to be published
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7NMG
 | | Human MHC Class I, A24 Allele presenting LWM, Complex with 4C6 TCR | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Diabetes epitope LWMRLLPLL, ... | | Authors: | Rizkallah, P.J, Sewell, A.K, Cole, D.K, Wall, A. | | Deposit date: | 2021-02-23 | | Release date: | 2022-09-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Human MHC Class I, A24 Allele presenting LWM, Complex with 4C6 TCR
To Be Published
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7NME
 | | Human MHC Class I, A24 Allele presenting QLPRLFPLL, Complex with 4C6 TCR | | Descriptor: | 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4C6 Human T-cell Receptor, ... | | Authors: | Rizkallah, P.J, Sewell, A.K, Cole, D.K, Wall, A. | | Deposit date: | 2021-02-23 | | Release date: | 2022-09-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Human MHC Class I, A24 Allele presenting QLPRLFPLL, Complex with 4C6 TCR
To Be Published
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7NAE
 | | Crystal structure of Escherichia coli dihydrofolate reductase in complex with TRIMETHOPRIM | | Descriptor: | Dihydrofolate reductase, SULFATE ION, TRIMETHOPRIM | | Authors: | Estrada, A, Wright, D, Krucinska, J, Erlandsen, H. | | Deposit date: | 2021-06-21 | | Release date: | 2022-06-29 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structure-guided functional studies of plasmid-encoded dihydrofolate reductases reveal a common mechanism of trimethoprim resistance in Gram-negative pathogens.
Commun Biol, 5, 2022
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4QF3
 | | Crystal structure of human BAZ2B PHD zinc finger in the free form | | Descriptor: | Bromodomain adjacent to zinc finger domain protein 2B, ZINC ION | | Authors: | Tallant, C, Van Molle, I, Chirgadze, D.Y, Ciulli, A. | | Deposit date: | 2014-05-19 | | Release date: | 2014-07-02 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Molecular basis of histone tail recognition by human TIP5 PHD finger and bromodomain of the chromatin remodeling complex NoRC.
Structure, 23, 2015
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3STM
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7NLK
 | | LasB, N-aryl-2-butylmercaptoacetamide | | Descriptor: | (S)-2-mercapto-4-methyl-N-(p-tolyl)pentanamide, CALCIUM ION, Pro-elastase, ... | | Authors: | Koehnke, J, Sikandar, A. | | Deposit date: | 2021-02-22 | | Release date: | 2022-09-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | LasB, N-aryl-2-butylmercaptoacetamide inhibitor complex
to be published
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7NMF
 | | Human MHC Class I, A24 Allele presenting QLPRLFPLL, Complex with 4C6 TCR, monoclinic form | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, GLN-LEU-PRO-ARG-LEU-PHE-PRO-LEU-LEU, ... | | Authors: | Rizkallah, P.J, Sewell, A.K, Cole, D.K, Wall, A. | | Deposit date: | 2021-02-23 | | Release date: | 2022-09-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.98 Å) | | Cite: | Human MHC Class I, A24 Allele presenting QLPRLFPLL, Complex with 4C6 TCR, monoclinic form
To Be Published
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