6KP2
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5AQO
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![BU of 5aqo by Molmil](/molmil-images/mine/5aqo) | Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 6-METHYLQUINAZOLIN-4-AMINE, BAG FAMILY MOLECULAR CHAPERONE REGULATOR 1, ... | Authors: | Jones, A.M, Westwood, I.M, Osborne, J.D, Matthews, T.P, Cheeseman, M.D, Rowlands, M.G, Jeganathan, F, Burke, R, Lee, D, Kadi, N, Liu, M, Richards, M, McAndrew, C, Yahya, N, Dobson, S.E, Jones, K, Workman, P, Collins, I, van Montfort, R.L.M. | Deposit date: | 2015-09-22 | Release date: | 2016-10-05 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | A fragment-based approach applied to a highly flexible target: Insights and challenges towards the inhibition of HSP70 isoforms. Sci Rep, 6, 2016
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5AQG
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![BU of 5aqg by Molmil](/molmil-images/mine/5aqg) | Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues | Descriptor: | (2R,3R,4S,5R)-2-(3-AMINO-5-METHYL-1,4,5,6,8-PENTAAZAACENAPHTHYLEN-1(5H)-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BAG FAMILY MOLECULAR CHAPERONE REGULATOR 1, ... | Authors: | Jones, A.M, Westwood, I.M, Osborne, J.D, Matthews, T.P, Cheeseman, M.D, Rowlands, M.G, Jeganathan, F, Burke, R, Lee, D, Kadi, N, Liu, M, Richards, M, McAndrew, C, Yahya, N, Dobson, S.E, Jones, K, Workman, P, Collins, I, van Montfort, R.L.M. | Deposit date: | 2015-09-22 | Release date: | 2016-10-05 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | A fragment-based approach applied to a highly flexible target: Insights and challenges towards the inhibition of HSP70 isoforms. Sci Rep, 6, 2016
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2RHH
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![BU of 2rhh by Molmil](/molmil-images/mine/2rhh) | Synthetic Gene Encoded Bacillus Subtilis FtsZ with Bound Sulfate Ion | Descriptor: | Cell Division Protein ftsZ, SULFATE ION | Authors: | Lovell, S, Halloran, Z, Hjerrild, K, Sheridan, D, Burgin, A, Stewart, L, Accelerated Technologies Center for Gene to 3D Structure (ATCG3D) | Deposit date: | 2007-10-09 | Release date: | 2008-10-21 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.001 Å) | Cite: | Combined protein construct and synthetic gene engineering for heterologous protein expression and crystallization using Gene Composer. BMC Biotechnol., 9, 2009
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6UCD
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5B3I
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![BU of 5b3i by Molmil](/molmil-images/mine/5b3i) | Homo-dimeric structure of cytochrome c' from Thermophilic Hydrogenophilus thermoluteolus | Descriptor: | Cytochrome c prime, HEME C | Authors: | Fujii, S, Oki, H, Kawahara, K, Yamane, D, Yamanaka, M, Maruno, T, Kobayashi, Y, Masanari, M, Wakai, S, Nishihara, H, Ohkubo, T, Sambongi, Y. | Deposit date: | 2016-02-29 | Release date: | 2017-03-01 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Structural and functional insights into thermally stable cytochrome c' from a thermophile Protein Sci., 26, 2017
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6UDW
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![BU of 6udw by Molmil](/molmil-images/mine/6udw) | S2 symmetric peptide design number 3 crystal form 2, Lurch | Descriptor: | S2-3, Lurch crystal form 2 | Authors: | Mulligan, V.K, Kang, C.S, Antselovich, I, Sawaya, M.R, Yeates, T.O, Baker, D. | Deposit date: | 2019-09-19 | Release date: | 2020-09-23 | Last modified: | 2020-12-02 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Computational design of mixed chirality peptide macrocycles with internal symmetry. Protein Sci., 29, 2020
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4L7G
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![BU of 4l7g by Molmil](/molmil-images/mine/4l7g) | Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxy-benzylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against Beta-Secretase-1 (BACE1) | Descriptor: | (3aS,7aR)-7a-[3-(pyrimidin-5-yl)phenyl]-3a,6,7,7a-tetrahydro-4H-pyrano[4,3-d][1,3]oxazol-2-amine, Beta-secretase 1, DIMETHYL SULFOXIDE | Authors: | Huestis, M.P, Liu, W, Volgraf, M, Purkey, H, Wang, W, Yu, C, Wu, P, Smith, D, Vigers, G, Dutcher, D, Geck Do, M.K, Hunt, K.W, Siu, M. | Deposit date: | 2013-06-13 | Release date: | 2013-09-18 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxycycloalkylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against β-Secretase-1 (BACE-1) Tetrahedron Lett., 2013
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6UEN
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5B60
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![BU of 5b60 by Molmil](/molmil-images/mine/5b60) | Crystal structure of PtLCIB4 S47R mutant, a homolog of the limiting CO2-inducible protein LCIB | Descriptor: | CHLORIDE ION, PtLCIB4 S47R mutant, ZINC ION | Authors: | Jin, S, Sun, J, Wunder, T, Tang, D, Mueller-Caja, O.M, Gao, Y. | Deposit date: | 2016-05-24 | Release date: | 2016-12-07 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural insights into the LCIB protein family reveals a new group of beta-carbonic anhydrases Proc. Natl. Acad. Sci. U.S.A., 113, 2016
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6UGB
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![BU of 6ugb by Molmil](/molmil-images/mine/6ugb) | C3 symmetric peptide design number 2, Baby Basil | Descriptor: | C3 symmetric peptide design number 2, Baby Basil, CHLORIDE ION, ... | Authors: | Mulligan, V.K, Kang, C.S, Antselovich, I, Sawaya, M.R, Yeates, T.O, Baker, D. | Deposit date: | 2019-09-26 | Release date: | 2020-12-02 | Method: | X-RAY DIFFRACTION (0.95 Å) | Cite: | Computational design of mixed chirality peptide macrocycles with internal symmetry. Protein Sci., 29, 2020
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6X9Z
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5BPL
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2RHL
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![BU of 2rhl by Molmil](/molmil-images/mine/2rhl) | Synthetic Gene Encoded Bacillus Subtilis FtsZ NCS Dimer with Bound GDP | Descriptor: | Cell Division Protein ftsZ, GUANOSINE-5'-DIPHOSPHATE | Authors: | Lovell, S, Halloran, Z, Hjerrild, K, Sheridan, D, Burgin, A, Stewart, L, Accelerated Technologies Center for Gene to 3D Structure (ATCG3D) | Deposit date: | 2007-10-09 | Release date: | 2008-10-21 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Combined protein construct and synthetic gene engineering for heterologous protein expression and crystallization using Gene Composer. BMC Biotechnol., 9, 2009
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2RIK
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![BU of 2rik by Molmil](/molmil-images/mine/2rik) | I-band fragment I67-I69 from titin | Descriptor: | Titin | Authors: | Marino, M, von Castelmur, E, Labeit, D, Labeit, S, Mayans, O. | Deposit date: | 2007-10-11 | Release date: | 2008-01-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | A regular pattern of Ig super-motifs defines segmental flexibility as the elastic mechanism of the titin chain Proc.Natl.Acad.Sci.Usa, 105, 2008
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4LC7
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![BU of 4lc7 by Molmil](/molmil-images/mine/4lc7) | Aminooxazoline inhibitor of BACE-1 | Descriptor: | (3aR,7aR)-3a-[3-(5-chloropyridin-3-yl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine, Beta-Secretase-1, NICKEL (II) ION | Authors: | Huestis, M.P, Liu, W, Volgraf, M, Purkey, H.E, Wu, C, Wang, W, Smith, D, Vigers, G.P.A, Dutcher, D, Hunt, K.W, Siu, M. | Deposit date: | 2013-06-21 | Release date: | 2013-09-18 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxycycloalkylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against β-Secretase-1 (BACE-1) Tetrahedron Lett., 2013
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6KOT
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5BT4
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![BU of 5bt4 by Molmil](/molmil-images/mine/5bt4) | Crystal structure of BRD4 first bromodomain in complex with SGC-CBP30 chemical probe | Descriptor: | 1,2-ETHANEDIOL, 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(morpholin-4-yl)propyl]-1H-benzimidazole, Bromodomain-containing protein 4 | Authors: | Tallant, C, Hay, D, Krojer, T, Nunez-Alonso, G, Picaud, S, Newman, J.A, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Brennan, P.E, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2015-06-02 | Release date: | 2015-07-01 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Crystal structure of BRD4 first bromodomain in complex with a 3,5-dimethylisoxazol ligand To Be Published
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6KPP
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![BU of 6kpp by Molmil](/molmil-images/mine/6kpp) | BNC105 in complex with tubulin | Descriptor: | (6-methoxy-2-methyl-7-oxidanyl-1-benzofuran-3-yl)-(3,4,5-trimethoxyphenyl)methanone, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | Authors: | Wang, T, Wu, C, Pu, D. | Deposit date: | 2019-08-15 | Release date: | 2020-08-19 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.74524117 Å) | Cite: | Unraveling the molecular mechanism of BNC105, a phase II clinical trial vascular disrupting agent, provides insights into drug design. Biochem.Biophys.Res.Commun., 2020
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6TXV
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![BU of 6txv by Molmil](/molmil-images/mine/6txv) | A25T Transthyretin structure in complex with Tolcalpone | Descriptor: | Tolcapone, Transthyretin | Authors: | Varejao, N, Reverter, D, Pinheiro, F, Pallares, I, Ventura, S. | Deposit date: | 2020-01-14 | Release date: | 2020-05-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Tolcapone, a potent aggregation inhibitor for the treatment of familial leptomeningeal amyloidosis. Febs J., 288, 2021
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6LGW
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![BU of 6lgw by Molmil](/molmil-images/mine/6lgw) | Structure of Rabies virus glycoprotein in complex with neutralizing antibody 523-11 at acidic pH | Descriptor: | Glycoprotein, scFv 523-11 | Authors: | Yang, F.L, Lin, S, Ye, F, Yang, J, Qi, J.X, Chen, Z.J, Lin, X, Wang, J.C, Yue, D, Cheng, Y.W, Chen, Z.M, Chen, H, You, Y, Zhang, Z.L, Yang, Y, Yang, M, Sun, H.L, Li, Y.H, Cao, Y, Yang, S.Y, Wei, Y.Q, Gao, G.F, Lu, G.W. | Deposit date: | 2019-12-06 | Release date: | 2020-02-19 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.9037 Å) | Cite: | Structural Analysis of Rabies Virus Glycoprotein Reveals pH-Dependent Conformational Changes and Interactions with a Neutralizing Antibody. Cell Host Microbe, 27, 2020
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6XG4
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![BU of 6xg4 by Molmil](/molmil-images/mine/6xg4) | X-ray structure of Escherichia coli dihydrofolate reductase L28R mutant in complex with trimethoprim | Descriptor: | CHLORIDE ION, Dihydrofolate reductase, GLYCEROL, ... | Authors: | Gaszek, I.K, Manna, M.S, Borek, D, Toprak, E. | Deposit date: | 2020-06-16 | Release date: | 2021-03-24 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A trimethoprim derivative impedes antibiotic resistance evolution. Nat Commun, 12, 2021
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6KSW
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![BU of 6ksw by Molmil](/molmil-images/mine/6ksw) | Cryo-EM structure of the human concentrative nucleoside transporter CNT3 | Descriptor: | Solute carrier family 28 member 3 | Authors: | Zhou, Y.X, Liao, L.H, Li, J.L, Xiao, Q.J, Sun, L.F, Deng, D. | Deposit date: | 2019-08-26 | Release date: | 2020-08-26 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | Cryo-EM structure of the human concentrative nucleoside transporter CNT3. Plos Biol., 18, 2020
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5B3L
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6XG5
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![BU of 6xg5 by Molmil](/molmil-images/mine/6xg5) | X-ray structure of Escherichia coli dihydrofolate reductase in complex with trimethoprim | Descriptor: | CHLORIDE ION, Dihydrofolate reductase, GLYCEROL, ... | Authors: | Gaszek, I.K, Manna, M.S, Borek, D, Toprak, E. | Deposit date: | 2020-06-16 | Release date: | 2021-03-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A trimethoprim derivative impedes antibiotic resistance evolution. Nat Commun, 12, 2021
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