6QYP
| Structure of Mcl-1 in complex with compound 13 | Descriptor: | (2~{R})-2-[5-[3-chloranyl-2-methyl-5-(4-methylpiperazin-1-yl)-4-oxidanyl-phenyl]-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]oxy-3-phenyl-propanoic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | Authors: | Dokurno, P, Szlavik, Z, Ondi, L, Csekei, M, Paczal, A, Szabo, Z.B, Radics, G, Murray, J, Davidson, J, Chen, I, Davis, B, Hubbard, R.E, Pedder, C, Surgenor, A.E, Smith, J, Robertson, A, LeToumelin-Braizat, G, Cauquil, N, Zarka, M, Demarles, D, Perron-Sierra, F, Geneste, O, Kotschy, A. | Deposit date: | 2019-03-09 | Release date: | 2019-08-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure-Guided Discovery of a Selective Mcl-1 Inhibitor with Cellular Activity. J.Med.Chem., 62, 2019
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5SWR
| Crystal Structure of PI3Kalpha in complex with fragments 20 and 26 | Descriptor: | 2-HYDROXYBENZOIC ACID, 6-hydroxy-3,4-dihydronaphthalen-1(2H)-one, CHLORIDE ION, ... | Authors: | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | Deposit date: | 2016-08-08 | Release date: | 2017-02-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.31 Å) | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
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6QZ5
| Structure of Mcl-1 in complex with compound 8a | Descriptor: | (2~{R})-2-[[6-ethyl-5-(1~{H}-indol-4-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | Authors: | Dokurno, P, Szlavik, Z, Ondi, L, Csekei, M, Paczal, A, Szabo, Z.B, Radics, G, Murray, J, Davidson, J, Chen, I, Davis, B, Hubbard, R.E, Pedder, C, Surgenor, A.E, Smith, J, Robertson, A, LeToumelin-Braizat, G, Cauquil, N, Zarka, M, Demarles, D, Perron-Sierra, F, Geneste, O, Kotschy, A. | Deposit date: | 2019-03-11 | Release date: | 2019-08-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-Guided Discovery of a Selective Mcl-1 Inhibitor with Cellular Activity. J.Med.Chem., 62, 2019
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6WOR
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5SXA
| Crystal Structure of PI3Kalpha in complex with fragment 10 | Descriptor: | 2-(trifluoromethyl)-1H-benzimidazol-5-amine, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | Deposit date: | 2016-08-09 | Release date: | 2017-02-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.35 Å) | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
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5SXI
| Crystal Structure of PI3Kalpha in complex with fragment 13 | Descriptor: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, trans-cyclohexane-1,4-diol | Authors: | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | Deposit date: | 2016-08-09 | Release date: | 2017-02-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
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5D87
| Staphyloferrin B precursor biosynthetic enzyme SbnA Y152F/S185G variant | Descriptor: | MAGNESIUM ION, POTASSIUM ION, PYRIDOXAL-5'-PHOSPHATE, ... | Authors: | Kobylarz, M.J, Grigg, J.C, Liu, Y, Lee, M.S.F, Heinrichs, D.E, Murphy, M.E.P. | Deposit date: | 2015-08-15 | Release date: | 2016-02-03 | Last modified: | 2020-01-08 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Deciphering the Substrate Specificity of SbnA, the Enzyme Catalyzing the First Step in Staphyloferrin B Biosynthesis. Biochemistry, 55, 2016
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6QYK
| Structure of MBP-Mcl-1 in complex with compound 7a | Descriptor: | (2~{R})-2-[6-ethyl-5-(1~{H}-indol-5-yl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | Authors: | Dokurno, P, Szlavik, Z, Ondi, L, Csekei, M, Paczal, A, Szabo, Z.B, Radics, G, Murray, J, Davidson, J, Chen, I, Davis, B, Hubbard, R.E, Pedder, C, Surgenor, A.E, Smith, J, Robertson, A, LeToumelin-Braizat, G, Cauquil, N, Zarka, M, Demarles, D, Perron-Sierra, F, Geneste, O, Kotschy, A. | Deposit date: | 2019-03-09 | Release date: | 2019-08-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-Guided Discovery of a Selective Mcl-1 Inhibitor with Cellular Activity. J.Med.Chem., 62, 2019
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6QZ6
| Structure of Mcl-1 in complex with compound 8b | Descriptor: | (2~{R})-2-[[6-ethyl-5-(1~{H}-indol-4-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | Authors: | Dokurno, P, Szlavik, Z, Ondi, L, Csekei, M, Paczal, A, Szabo, Z.B, Radics, G, Murray, J, Davidson, J, Chen, I, Davis, B, Hubbard, R.E, Pedder, C, Surgenor, A.E, Smith, J, Robertson, A, LeToumelin-Braizat, G, Cauquil, N, Zarka, M, Demarles, D, Perron-Sierra, F, Geneste, O, Kotschy, A. | Deposit date: | 2019-03-11 | Release date: | 2019-08-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure-Guided Discovery of a Selective Mcl-1 Inhibitor with Cellular Activity. J.Med.Chem., 62, 2019
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8W2F
| Plasmodium falciparum 20S proteasome bound to an inhibitor | Descriptor: | (3S)-1-[(2-fluoroethoxy)acetyl]-N-{[(4P)-4-(6-methylpyridin-3-yl)-1,3-thiazol-2-yl]methyl}piperidine-3-carboxamide, Proteasome endopeptidase complex, Proteasome subunit alpha type, ... | Authors: | Han, Y, Deng, X, Ray, S, Chen, Z, Phillips, M. | Deposit date: | 2024-02-20 | Release date: | 2024-07-31 | Last modified: | 2024-09-04 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Identification of potent and reversible piperidine carboxamides that are species-selective orally active proteasome inhibitors to treat malaria. Cell Chem Biol, 31, 2024
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6QYN
| Structure of MBP-Mcl-1 in complex with compound 10d | Descriptor: | (2~{R})-2-[5-(3-chloranyl-2-methyl-4-oxidanyl-phenyl)-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]oxy-3-phenyl-propanoic acid, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | Authors: | Dokurno, P, Szlavik, Z, Ondi, L, Csekei, M, Paczal, A, Szabo, Z.B, Radics, G, Murray, J, Davidson, J, Chen, I, Davis, B, Hubbard, R.E, Pedder, C, Surgenor, A.E, Smith, J, Robertson, A, LeToumelin-Braizat, G, Cauquil, N, Zarka, M, Demarles, D, Perron-Sierra, F, Geneste, O, Kotschy, A. | Deposit date: | 2019-03-09 | Release date: | 2019-08-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure-Guided Discovery of a Selective Mcl-1 Inhibitor with Cellular Activity. J.Med.Chem., 62, 2019
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5SXM
| WDR5 in complex with MLL Win motif peptidomimetic | Descriptor: | ACE-ALA-ARG-THR-GLU-VAL-TYR-NH2, WD repeat-containing protein 5 | Authors: | Alicea-Velazquez, N.L, Shinsky, S.A, Cosgrove, M.S. | Deposit date: | 2016-08-09 | Release date: | 2016-09-07 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Targeted Disruption of the Interaction between WD-40 Repeat Protein 5 (WDR5) and Mixed Lineage Leukemia (MLL)/SET1 Family Proteins Specifically Inhibits MLL1 and SETd1A Methyltransferase Complexes. J.Biol.Chem., 291, 2016
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5LVW
| XiaF (FADH2) from Streptomyces sp. | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, INDOLE, SULFATE ION, ... | Authors: | Kugel, S, Baunach, M, Baer, P, Ishida-Ito, M, Sundaram, S, Xu, Z, Groll, M, Hertweck, C. | Deposit date: | 2016-09-14 | Release date: | 2017-06-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Cryptic indole hydroxylation by a non-canonical terpenoid cyclase parallels bacterial xenobiotic detoxification. Nat Commun, 8, 2017
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5X9H
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5SWO
| Crystal Structure of PI3Kalpha in complex with fragments 4 and 19 | Descriptor: | 2-methyl-5-nitro-1H-indole, 4-methyl-3-nitropyridin-2-amine, CHLORIDE ION, ... | Authors: | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | Deposit date: | 2016-08-08 | Release date: | 2017-02-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
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6C04
| Mtb RNAP Holo/RbpA/double fork DNA -closed clamp | Descriptor: | DNA (26-MER), DNA (31-MER), DNA-directed RNA polymerase subunit alpha, ... | Authors: | Darst, S.A, Campbell, E.A, Boyaci Selcuk, H, Chen, J, Lilic, M. | Deposit date: | 2017-12-27 | Release date: | 2018-03-28 | Last modified: | 2024-03-13 | Method: | ELECTRON MICROSCOPY (3.27 Å) | Cite: | Fidaxomicin jamsMycobacterium tuberculosisRNA polymerase motions needed for initiation via RbpA contacts. Elife, 7, 2018
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6QVE
| NgCKK (Naegleria Gruberi CKK) decorated 14pf taxol-GDP microtubule | Descriptor: | Beta1-tubulin, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | Authors: | Atherton, J.M, Luo, Y, Xiang, S, Yang, C, Jiang, K, Stangier, M, Vemu, A, Cook, A, Wang, S, Roll-Mecak, A, Steinmetz, M.O, Akhmanova, A, Baldus, M, Moores, C.A. | Deposit date: | 2019-03-01 | Release date: | 2019-11-27 | Last modified: | 2024-05-15 | Method: | ELECTRON MICROSCOPY (3.7 Å) | Cite: | Structural determinants of microtubule minus end preference in CAMSAP CKK domains. Nat Commun, 10, 2019
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5XDN
| Crystal structure of human voltage-dependent anion channel 1 (hVDAC1) in P22121 space group | Descriptor: | DECANE, DODECANE, HEXANE, ... | Authors: | Hosaka, T, Kimura-Someya, T, Shirouzu, M. | Deposit date: | 2017-03-28 | Release date: | 2017-06-28 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3.15 Å) | Cite: | Crystal structural characterization reveals novel oligomeric interactions of human voltage-dependent anion channel 1 Protein Sci., 26, 2017
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6QYO
| Structure of MBP-Mcl-1 in complex with compound 18a | Descriptor: | (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]oxy-3-phenyl-propanoic acid, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | Authors: | Dokurno, P, Szlavik, Z, Ondi, L, Csekei, M, Paczal, A, Szabo, Z.B, Radics, G, Murray, J, Davidson, J, Chen, I, Davis, B, Hubbard, R.E, Pedder, C, Surgenor, A.E, Smith, J, Robertson, A, LeToumelin-Braizat, G, Cauquil, N, Zarka, M, Demarles, D, Perron-Sierra, F, Geneste, O, Kotschy, A. | Deposit date: | 2019-03-09 | Release date: | 2019-08-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure-Guided Discovery of a Selective Mcl-1 Inhibitor with Cellular Activity. J.Med.Chem., 62, 2019
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6QUY
| NgCKK (N.Gruberi CKK) decorated 13pf taxol-GDP microtubule | Descriptor: | CKK domain protein, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | Authors: | Atherton, J.M, Luo, Y, Xiang, S, Yang, C, Jiang, K, Stangier, M, Vemu, A, Cook, A, Wang, S, Roll-Mecak, A, Steinmetz, M.O, Akhmanova, A, Baldus, M, Moores, C.A. | Deposit date: | 2019-02-28 | Release date: | 2019-11-27 | Last modified: | 2024-05-15 | Method: | ELECTRON MICROSCOPY (3.8 Å) | Cite: | Structural determinants of microtubule minus end preference in CAMSAP CKK domains. Nat Commun, 10, 2019
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5LRX
| Structure of A20 OTU domain bound to ubiquitin | Descriptor: | Polyubiquitin-B, Tumor necrosis factor alpha-induced protein 3 | Authors: | Mevissen, T.E.T, Kulathu, Y, Mulder, M.P.C, Geurink, P.P, Maslen, S.L, Gersch, M, Elliott, P.R, Burke, J.E, van Tol, B.D.M, Akutsu, M, El Oualid, F, Kawasaki, M, Freund, S.M.V, Ovaa, H, Komander, D. | Deposit date: | 2016-08-22 | Release date: | 2016-10-19 | Last modified: | 2017-09-13 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Molecular basis of Lys11-polyubiquitin specificity in the deubiquitinase Cezanne. Nature, 538, 2016
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5FDU
| Crystal structure of the Metalnikowin I antimicrobial peptide bound to the Thermus thermophilus 70S ribosome | Descriptor: | 16S ribosomal RNA, 23S ribosomal RNA, 30S ribosomal protein S10, ... | Authors: | Seefeldt, A.C, Graf, M, Perebaskine, N, Nguyen, F, Arenz, S, Mardirossian, M, Scocchi, M, Wilson, D.N, Innis, C.A. | Deposit date: | 2015-12-16 | Release date: | 2016-01-27 | Last modified: | 2024-04-24 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structure of the mammalian antimicrobial peptide Bac7(1-16) bound within the exit tunnel of a bacterial ribosome. Nucleic Acids Res., 44, 2016
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8CRL
| Crystal structure of LplA1 in complex with the inhibitor C3 (Listeria monocytogenes) | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, SODIUM ION, ... | Authors: | Dienemann, J.-N, Chen, S.-Y, Hitzenberger, M, Sievert, M.L, Hacker, S.M, Prigge, S.T, Zacharias, M, Groll, M, Sieber, S.A. | Deposit date: | 2023-03-08 | Release date: | 2023-06-07 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | A Chemical Proteomic Strategy Reveals Inhibitors of Lipoate Salvage in Bacteria and Parasites. Angew.Chem.Int.Ed.Engl., 62, 2023
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6QYI
| Structure of HPAB from E.coli in complex with FAD | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-hydroxyphenylacetate 3-monooxygenase oxygenase component, DI(HYDROXYETHYL)ETHER, ... | Authors: | Pecqueur, L, Lombard, M, Deng, Y, Fontecave, M. | Deposit date: | 2019-03-09 | Release date: | 2019-06-12 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural and Functional Characterization of 4-Hydroxyphenylacetate 3-Hydroxylase from Escherichia coli. Chembiochem, 21, 2020
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8CRI
| Crystal structure of LplA1 in complex with lipoic acid (Listeria monocytogenes) | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, LIPOIC ACID, ... | Authors: | Dienemann, J.-N, Chen, S.-Y, Hitzenberger, M, Sievert, M.L, Hacker, S.M, Prigge, S.T, Zacharias, M, Groll, M, Sieber, S.A. | Deposit date: | 2023-03-08 | Release date: | 2023-06-07 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A Chemical Proteomic Strategy Reveals Inhibitors of Lipoate Salvage in Bacteria and Parasites. Angew.Chem.Int.Ed.Engl., 62, 2023
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