7NKW
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![BU of 7nkw by Molmil](/molmil-images/mine/7nkw) | Endothiapepsin structure obtained at 298K after a soaking with fragment JFD03909 from a dataset collected with JUNGFRAU detector | Descriptor: | DIMETHYL SULFOXIDE, Endothiapepsin | Authors: | Engilberge, S, Huang, C.-Y, Leonarski, F, Wojdyla, J.A, Marsh, M, Olieric, V, Wang, M. | Deposit date: | 2021-02-19 | Release date: | 2022-03-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Endothiapepsin structure obtained at 298K after a soaking with fragment JFD03909 from a dataset collected with JUNGFRAU detector To Be Published
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6Y39
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6YQP
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![BU of 6yqp by Molmil](/molmil-images/mine/6yqp) | Crystal structure of the first bromodomain of human BRD4 in complex with the dual inhibitor TW22 | Descriptor: | (~{E})-3-[4-[[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6 ),4,7,10,12-pentaen-9-yl]ethanoylamino]methyl]phenyl]-~{N}-oxidanyl-prop-2-enamide, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | Authors: | Joerger, A.C, Balourdas, D.I, Weiser, T, Chatterjee, D, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-04-17 | Release date: | 2020-05-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Characterization of a dual BET/HDAC inhibitor for treatment of pancreatic ductal adenocarcinoma. Int.J.Cancer, 147, 2020
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5MU3
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5LXP
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![BU of 5lxp by Molmil](/molmil-images/mine/5lxp) | Human PARP14 (ARTD8), catalytic fragment in complex with inhibitor H5 | Descriptor: | Poly [ADP-ribose] polymerase 14, ~{N}'-(3-aminocarbonylphenyl)-~{N}-[[1-[(2~{R})-2-phenylpropyl]-1,2,3-triazol-4-yl]methyl]pentanediamide | Authors: | Karlberg, T, Thorsell, A.G, Schuler, H. | Deposit date: | 2016-09-22 | Release date: | 2016-12-21 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Small Molecule Microarray Based Discovery of PARP14 Inhibitors. Angew. Chem. Int. Ed. Engl., 56, 2017
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6YQO
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![BU of 6yqo by Molmil](/molmil-images/mine/6yqo) | Crystal structure of the first bromodomain of human BRD4 in complex with the dual inhibitor TW12 | Descriptor: | (S)-N1-(4-(2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetamido)phenyl)-N8-hydroxyoctanediamide, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | Authors: | Joerger, A.C, Balourdas, D.I, Weiser, T, Chatterjee, D, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-04-17 | Release date: | 2020-05-06 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.07 Å) | Cite: | Characterization of a dual BET/HDAC inhibitor for treatment of pancreatic ductal adenocarcinoma. Int.J.Cancer, 147, 2020
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5LYH
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![BU of 5lyh by Molmil](/molmil-images/mine/5lyh) | Human PARP14 (ARTD8), catalytic fragment in complex with inhibitor H10 | Descriptor: | 3-[2-[4-[2-[[4-[(3-aminocarbonylphenyl)amino]-4-oxidanylidene-butanoyl]amino]ethyl]-1,2,3-triazol-1-yl]ethylsulfamoyl]benzoic acid, Poly [ADP-ribose] polymerase 14 | Authors: | Karlberg, T, Thorsell, A.G, Schuler, H. | Deposit date: | 2016-09-28 | Release date: | 2016-12-21 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Small Molecule Microarray Based Discovery of PARP14 Inhibitors. Angew. Chem. Int. Ed. Engl., 56, 2017
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2HCB
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![BU of 2hcb by Molmil](/molmil-images/mine/2hcb) | Structure of AMPPCP-bound DnaA from Aquifex aeolicus | Descriptor: | Chromosomal replication initiator protein dnaA, MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER | Authors: | Erzberger, J.P, Mott, M.L, Berger, J.M. | Deposit date: | 2006-06-15 | Release date: | 2006-07-25 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (3.51 Å) | Cite: | Structural basis for ATP-dependent DnaA assembly and replication-origin remodeling. Nat.Struct.Mol.Biol., 13, 2006
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8R17
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![BU of 8r17 by Molmil](/molmil-images/mine/8r17) | Crystal structure of Neurospora crassa NADase with modified C-terminus | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Conidial surface nicotinamide adenine dinucleotide glycohydrolase,Conidial surface nicotinamide adenine dinucleotide glycohydrolase nadA, ... | Authors: | Kallio, J.P, Ferrario, E, Ziegler, M. | Deposit date: | 2023-11-01 | Release date: | 2024-07-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Evolution of fungal tuberculosis necrotizing toxin (TNT) domain-containing enzymes reveals divergent adaptations to enhance NAD cleavage. Protein Sci., 33, 2024
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6Y36
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![BU of 6y36 by Molmil](/molmil-images/mine/6y36) | CCAAT-binding complex from Aspergillus fumigatus with cccA DNA | Descriptor: | CCAAT-binding factor complex subunit HapC, CCAAT-binding factor complex subunit HapE, CCAAT-binding transcription factor subunit HAPB, ... | Authors: | Groll, M, Huber, E.M. | Deposit date: | 2020-02-17 | Release date: | 2020-05-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural basis of HapE P88L -linked antifungal triazole resistance in Aspergillus fumigatus . Life Sci Alliance, 3, 2020
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7O76
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8AQ6
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8AQI
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2GBV
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![BU of 2gbv by Molmil](/molmil-images/mine/2gbv) | C6A/C111A/C57A/C146A holo CuZn Superoxide dismutase | Descriptor: | COPPER (I) ION, Superoxide dismutase [Cu-Zn], ZINC ION | Authors: | Hornberg, A, Logan, D.T, Marklund, S.L, Oliveberg, M. | Deposit date: | 2006-03-11 | Release date: | 2007-01-02 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The Coupling between Disulphide Status, Metallation and Dimer Interface Strength in Cu/Zn Superoxide Dismutase J.Mol.Biol., 365, 2007
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1QJQ
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![BU of 1qjq by Molmil](/molmil-images/mine/1qjq) | FERRIC HYDROXAMATE RECEPTOR FROM ESCHERICHIA COLI (FHUA) | Descriptor: | 3-HYDROXY-TETRADECANOIC ACID, DIPHOSPHATE, FERRIC HYDROXAMATE RECEPTOR, ... | Authors: | Ferguson, A.D, Braun, V, Fiedler, H.-P, Coulton, J.W, Diederichs, K, Welte, W. | Deposit date: | 1999-06-29 | Release date: | 2000-06-05 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Crystal structure of the antibiotic albomycin in complex with the outer membrane transporter FhuA. Protein Sci., 9, 2000
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2PS2
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![BU of 2ps2 by Molmil](/molmil-images/mine/2ps2) | Crystal structure of putative mandelate racemase/muconate lactonizing enzyme from Aspergillus oryzae | Descriptor: | MAGNESIUM ION, Putative mandelate racemase/muconate lactonizing enzyme | Authors: | Fedorov, A.A, Toro, R, Fedorov, E.V, Sauder, J.M, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | Deposit date: | 2007-05-04 | Release date: | 2007-05-22 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structure of putative mandelate racemase/muconate lactonizing enzyme from Aspergillus oryzae. To be Published
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1APL
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![BU of 1apl by Molmil](/molmil-images/mine/1apl) | CRYSTAL STRUCTURE OF A MAT-ALPHA2 HOMEODOMAIN-OPERATOR COMPLEX SUGGESTS A GENERAL MODEL FOR HOMEODOMAIN-DNA INTERACTIONS | Descriptor: | DNA (5'-D(*AP*CP*AP*TP*GP*TP*AP*AP*TP*TP*CP*AP*TP*TP*TP*AP*C P*AP*CP*GP*C)-3'), DNA (5'-D(*TP*GP*CP*GP*TP*GP*TP*AP*AP*AP*TP*GP*AP*AP*TP*TP*A P*CP*AP*TP*G)-3'), PROTEIN (MAT-ALPHA2 HOMEODOMAIN) | Authors: | Wolberger, C, Vershon, A.K, Liu, B, Johnson, A.D, Pabo, C.O. | Deposit date: | 1993-10-04 | Release date: | 1993-10-21 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Crystal structure of a MAT alpha 2 homeodomain-operator complex suggests a general model for homeodomain-DNA interactions. Cell(Cambridge,Mass.), 67, 1991
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1OLR
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![BU of 1olr by Molmil](/molmil-images/mine/1olr) | The Humicola grisea Cel12A Enzyme Structure at 1.2 A Resolution | Descriptor: | ENDO-BETA-1,4-GLUCANASE | Authors: | Sandgren, M, Gualfetti, P.J, Shaw, A, Gross, L.S, Saldajeno, M, Berglund, G.I, Jones, T.A, Mitchinson, C. | Deposit date: | 2003-08-11 | Release date: | 2003-11-25 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | The Humicola Grisea Cel12A Enzyme Structure at 1.2 A Resolution and the Impact of its Free Cysteine Residues on Thermal Stability Protein Sci., 12, 2003
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4PIP
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![BU of 4pip by Molmil](/molmil-images/mine/4pip) | Engineered EgtD variant EgtD-M252V,E282A in complex with tryptophan and SAH | Descriptor: | CHLORIDE ION, Histidine-specific methyltransferase EgtD, MAGNESIUM ION, ... | Authors: | Vit, A, Seebeck, F.P, Blankenfeldt, W. | Deposit date: | 2014-05-09 | Release date: | 2014-12-03 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Ergothioneine Biosynthetic Methyltransferase EgtD Reveals the Structural Basis of Aromatic Amino Acid Betaine Biosynthesis. Chembiochem, 16, 2015
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1L8Q
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1QFF
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![BU of 1qff by Molmil](/molmil-images/mine/1qff) | E. COLI FERRIC HYDROXAMATE UPTAKE RECEPTOR (FHUA) IN COMPLEX WITH BOUND FERRICHROME-IRON | Descriptor: | 2-AMINO-VINYL-PHOSPHATE, 3-HYDROXY-TETRADECANOIC ACID, DECYLAMINE-N,N-DIMETHYL-N-OXIDE, ... | Authors: | Ferguson, A.D, Hofmann, E, Coulton, J.W, Diederichs, K, Welte, W. | Deposit date: | 1999-04-10 | Release date: | 2000-07-26 | Last modified: | 2022-12-21 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | A conserved structural motif for lipopolysaccharide recognition by procaryotic and eucaryotic proteins. Structure Fold.Des., 8, 2000
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1QKC
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![BU of 1qkc by Molmil](/molmil-images/mine/1qkc) | ESCHERICHIA COLI FERRIC HYDROXAMATE UPTAKE RECEPTOR (FHUA) IN COMPLEX DELTA TWO-ALBOMYCIN | Descriptor: | 3-HYDROXY-TETRADECANOIC ACID, DELTA-2-ALBOMYCIN A1, DIPHOSPHATE, ... | Authors: | Ferguson, A.D, Braun, V, Fiedler, H.-P, Coulton, J.W, Diederichs, K, Welte, W. | Deposit date: | 1999-07-18 | Release date: | 2000-06-05 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Crystal structure of the antibiotic albomycin in complex with the outer membrane transporter FhuA. Protein Sci., 9, 2000
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3ALA
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![BU of 3ala by Molmil](/molmil-images/mine/3ala) | Crystal structure of vascular adhesion protein-1 in space group C2 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[beta-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Ernberg, K.E, McGrath, A.P, Guss, J.M. | Deposit date: | 2010-07-29 | Release date: | 2010-12-15 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | A new crystal form of human vascular adhesion protein 1 Acta Crystallogr.,Sect.F, 66, 2010
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3GOY
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![BU of 3goy by Molmil](/molmil-images/mine/3goy) | Crystal structure of human poly(adp-ribose) polymerase 14, catalytic fragment in complex with an inhibitor 3-aminobenzamide | Descriptor: | 3-aminobenzamide, Poly [ADP-ribose] polymerase 14 | Authors: | Karlberg, T, Moche, M, Lehtio, L, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, A, Johansson, I, Kotenyova, T, Nordlund, P, Nyman, T, Persson, C, Sagemark, J, Schutz, P, Siponen, M.I, Thorsell, A.G, Tresaugues, L, Van Den Berg, S, Weigelt, J, Welin, M, Wisniewska, M, Schuler, H, Structural Genomics Consortium (SGC) | Deposit date: | 2009-03-20 | Release date: | 2009-04-14 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Family-wide chemical profiling and structural analysis of PARP and tankyrase inhibitors. Nat.Biotechnol., 30, 2012
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3I1A
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![BU of 3i1a by Molmil](/molmil-images/mine/3i1a) | Crystal Structure of apo Spectinomycin Phosphotransferase, APH(9)-Ia | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DIMETHYL SULFOXIDE, Spectinomycin phosphotransferase, ... | Authors: | Berghuis, A.M, Fong, D.H, Lemke, C.T, Hwang, J, Xiong, B. | Deposit date: | 2009-06-25 | Release date: | 2010-01-19 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure of the antibiotic resistance factor spectinomycin phosphotransferase from Legionella pneumophila. J.Biol.Chem., 285, 2010
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