5J0I
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![BU of 5j0i by Molmil](/molmil-images/mine/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
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![BU of 4q1d by Molmil](/molmil-images/mine/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
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![BU of 2ivp by Molmil](/molmil-images/mine/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
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![BU of 4e8o by Molmil](/molmil-images/mine/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
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![BU of 4q29 by Molmil](/molmil-images/mine/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
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![BU of 4q43 by Molmil](/molmil-images/mine/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
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![BU of 4q4o by Molmil](/molmil-images/mine/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
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![BU of 1az8 by Molmil](/molmil-images/mine/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
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![BU of 4q88 by Molmil](/molmil-images/mine/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
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![BU of 5j50 by Molmil](/molmil-images/mine/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
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![BU of 4q8v by Molmil](/molmil-images/mine/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
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![BU of 4q8o by Molmil](/molmil-images/mine/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
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![BU of 7kjr by Molmil](/molmil-images/mine/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
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![BU of 2bmi by Molmil](/molmil-images/mine/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
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![BU of 4eid by Molmil](/molmil-images/mine/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
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![BU of 7kp7 by Molmil](/molmil-images/mine/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
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![BU of 7nlm by Molmil](/molmil-images/mine/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
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![BU of 7nmg by Molmil](/molmil-images/mine/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
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![BU of 7nme by Molmil](/molmil-images/mine/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
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![BU of 7nae by Molmil](/molmil-images/mine/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
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![BU of 4qf3 by Molmil](/molmil-images/mine/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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7NLK
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![BU of 7nlk by Molmil](/molmil-images/mine/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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3STM
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![BU of 3stm by Molmil](/molmil-images/mine/3stm) | |
7NMF
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![BU of 7nmf by Molmil](/molmil-images/mine/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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