8GVJ
 
 | | Crystal structure of cMET kinase domain bound by D6808 | | Descriptor: | (1^4Z,5^2E)-6^3-(trifluoromethyl)-5^1,5^6-dihydro-1^1H-8-aza-2(3,6)-quinolina-5(1,3)-pyridazina-1(4,1)-pyrazola-6(1,4)-benzenacyclododecaphane-5^6,7-dione, Hepatocyte growth factor receptor | | Authors: | Chen, Y.H, Qu, L.Z. | | Deposit date: | 2022-09-15 | | Release date: | 2022-11-23 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | Discovery of D6808, a Highly Selective and Potent Macrocyclic c-Met Inhibitor for Gastric Cancer Harboring MET Gene Alteration Treatment.
J.Med.Chem., 65, 2022
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5NFN
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5NHH
 | | Human Erk2 with an Erk1/2 inhibitor | | Descriptor: | 5-(2-methoxyethyl)-2-[2-(oxan-4-ylamino)pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M. | | Deposit date: | 2017-03-21 | | Release date: | 2017-04-19 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point.
J. Med. Chem., 60, 2017
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5NHO
 | | Human Erk2 with an Erk1/2 inhibitor | | Descriptor: | (6~{S})-5-(2-methoxyethyl)-6-methyl-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M. | | Deposit date: | 2017-03-22 | | Release date: | 2017-04-19 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point.
J. Med. Chem., 60, 2017
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5NGU
 | | Human Erk2 with an Erk1/2 inhibitor | | Descriptor: | 2-[2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M. | | Deposit date: | 2017-03-20 | | Release date: | 2017-04-19 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.74 Å) | | Cite: | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point.
J. Med. Chem., 60, 2017
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6TN7
 | | Crystal structure of the human Arc C-lobe | | Descriptor: | Activity-regulated cytoskeleton-associated protein, GLYCEROL | | Authors: | Hallin, E.I, Bramham, C.R, Kursula, P. | | Deposit date: | 2019-12-06 | | Release date: | 2020-12-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Structural properties and peptide ligand binding of the capsid homology domains of human Arc.
Biochem Biophys Rep, 26, 2021
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6DFR
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6GMH
 | | Structure of activated transcription complex Pol II-DSIF-PAF-SPT6 | | Descriptor: | CDC73, CTR9,RNA polymerase-associated protein CTR9 homolog,RNA polymerase-associated protein CTR9 homolog, DNA-directed RNA polymerase II subunit RPB9, ... | | Authors: | Vos, S.M, Farnung, L, Boehing, M, Linden, A, Wigge, C, Urlaub, H, Cramer, P. | | Deposit date: | 2018-05-26 | | Release date: | 2018-08-22 | | Last modified: | 2019-12-18 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Structure of activated transcription complex Pol II-DSIF-PAF-SPT6.
Nature, 560, 2018
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5K8J
 | | Structure of Caulobacter crescentus VapBC1 (apo form) | | Descriptor: | GLYCEROL, Ribonuclease VapC, VapB family protein | | Authors: | Bendtsen, K.L, Xu, K, Luckmann, M, Brodersen, D.E. | | Deposit date: | 2016-05-30 | | Release date: | 2016-12-28 | | Last modified: | 2018-01-17 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Toxin inhibition in C. crescentus VapBC1 is mediated by a flexible pseudo-palindromic protein motif and modulated by DNA binding.
Nucleic Acids Res., 45, 2017
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5WAD
 | | ADC-7 in complex with boronic acid transition state inhibitor CR161 | | Descriptor: | Beta-lactamase, PHOSPHATE ION, phosphonooxy-[[[6-(1~{H}-1,2,3,4-tetrazol-5-yl)pyridin-3-yl]sulfonylamino]methyl]borinic acid | | Authors: | Powers, R.A, Wallar, B.J. | | Deposit date: | 2017-06-26 | | Release date: | 2017-12-06 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Structure-Based Analysis of Boronic Acids as Inhibitors of Acinetobacter-Derived Cephalosporinase-7, a Unique Class C beta-Lactamase.
ACS Infect Dis, 4, 2018
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7K2J
 | | Kelch domain of human KEAP1 bound to Nrf2 cyclic peptide, c[GDPEAGE] | | Descriptor: | Kelch-like ECH-associated protein 1, Nrf2 cyclic peptide,c[GDPEAGE] | | Authors: | Muellers, S.N, Allen, K.N. | | Deposit date: | 2020-09-08 | | Release date: | 2021-04-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | Recapitulating the Binding Affinity of Nrf2 for KEAP1 in a Cyclic Heptapeptide, Guided by NMR, X-ray Crystallography, and Machine Learning.
J.Am.Chem.Soc., 143, 2021
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6HIU
 | | Cytochrome P460 from Methylococcus capsulatus (Bath) | | Descriptor: | Cytochrome P460, GLYCEROL, HEME C, ... | | Authors: | Adams, H, Chicano, T.M, Hough, M.A. | | Deposit date: | 2018-08-31 | | Release date: | 2019-03-20 | | Last modified: | 2019-05-01 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | One fold, two functions: cytochrome P460 and cytochromec'-beta from the methanotrophMethylococcus capsulatus(Bath).
Chem Sci, 10, 2019
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5HXY
 | | Crystal structure of XerA recombinase | | Descriptor: | PHOSPHATE ION, Tyrosine recombinase XerA | | Authors: | Hwang, K.Y, Nam, K.H. | | Deposit date: | 2016-01-31 | | Release date: | 2017-02-01 | | Last modified: | 2020-02-19 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structure of Thermoplasma acidophilum XerA recombinase shows large C-shape clamp conformation and cis-cleavage mode for nucleophilic tyrosine
FEBS Lett., 590, 2016
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6HQ4
 | | Structure of EAL enzyme Bd1971 - cAMP bound form | | Descriptor: | ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, EAL Enzyme Bd1971, MAGNESIUM ION | | Authors: | Lovering, A.L, Cadby, I.T. | | Deposit date: | 2018-09-24 | | Release date: | 2019-07-31 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.63 Å) | | Cite: | Nucleotide signaling pathway convergence in a cAMP-sensing bacterial c-di-GMP phosphodiesterase.
Embo J., 38, 2019
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4CBC
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4CAS
 | | Serial femtosecond crystallography structure of a photosynthetic reaction center | | Descriptor: | (2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-OCTAMETHYLDOTRIACONTA-2,6,10,14,18,22,26,30-OCTAENYL TRIHYDROGEN DIPHOSPHATE, 15-cis-1,2-dihydroneurosporene, BACTERIOCHLOROPHYLL A, ... | | Authors: | Johansson, L.C, Arnlund, D, Katona, G, White, T.A, Barty, A, DePonte, D.P, Shoeman, R.L, Wickstrand, C, Sharma, A, Williams, G.J, Aquila, A, Bogan, M.J, Caleman, C, Davidsson, J, Doak, R.B, Frank, M, Fromme, R, Galli, L, Grotjohann, I, Hunter, M.S, Kassemeyer, S, Kirian, R.A, Kupitz, C, Liang, M, Lomb, L, Malmerberg, E, Martin, A.V, Messerschmidt, M, Nass, K, Redecke, L, Seibert, M.M, Sjohamn, J, Steinbrener, J, Stellato, F, Wang, D, Wahlgren, W.Y, Weierstall, U, Westenhoff, S, Zatsepin, N.A, Boutet, S, Spence, J.C.H, Schlichting, I, Chapman, H.N, Fromme, P, Neutze, R. | | Deposit date: | 2013-10-09 | | Release date: | 2013-12-25 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Structure of a photosynthetic reaction centre determined by serial femtosecond crystallography.
Nat Commun, 4, 2013
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8P9L
 | | Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB512 | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-(2-azanyl-5-phenyl-phenyl)-5-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)pyridine-2-carboxamide | | Authors: | Balourdas, D.I, Bauer, N, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-06-06 | | Release date: | 2023-07-05 | | Last modified: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Development of Potent Dual BET/HDAC Inhibitors via Pharmacophore Merging and Structure-Guided Optimization.
Acs Chem.Biol., 19, 2024
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6UKV
 | | STING C-terminal Domain Complexed with Non-cyclic Dinucleotide Compound 9 | | Descriptor: | 4-[6-(3-{[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy}propoxy)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid, fusion protein of Ubiquitin-like protein SMT3 and Stimulator of interferon protein c-terminal domain | | Authors: | Lesburg, C.A. | | Deposit date: | 2019-10-06 | | Release date: | 2020-08-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | An orally available non-nucleotide STING agonist with antitumor activity.
Science, 369, 2020
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7K4K
 | | Human Arginase 1 in complex with compound 52. | | Descriptor: | 3-[(3~{a}~{S},4~{S},6~{a}~{R})-4-carboxy-2,3,4,5,6,6~{a}-hexahydro-1~{H}-pyrrolo[2,3-c]pyrrol-3~{a}-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide, Arginase-1, MANGANESE (II) ION | | Authors: | Palte, R.L. | | Deposit date: | 2020-09-15 | | Release date: | 2021-12-01 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Comprehensive Strategies to Bicyclic Prolines: Applications in the Synthesis of Potent Arginase Inhibitors.
Acs Med.Chem.Lett., 12, 2021
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7Z15
 | | E. coli C-P lyase bound to a PhnK/PhnL dual ABC dimer and ADP + Pi | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, Alpha-D-ribose 1-methylphosphonate 5-phosphate C-P lyase, ... | | Authors: | Amstrup, S.K, Sofos, N, Karlsen, J.L, Skjerning, R.B, Boesen, T, Enghild, J.J, Hove-Jensen, B, Brodersen, D.E. | | Deposit date: | 2022-02-24 | | Release date: | 2022-06-22 | | Last modified: | 2023-03-08 | | Method: | ELECTRON MICROSCOPY (1.93 Å) | | Cite: | Structural remodelling of the carbon-phosphorus lyase machinery by a dual ABC ATPase.
Nat Commun, 14, 2023
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7Z16
 | | E. coli C-P lyase bound to PhnK/PhnL dual ABC dimer with AMPPNP and PhnK E171Q mutation | | Descriptor: | Alpha-D-ribose 1-methylphosphonate 5-phosphate C-P lyase, Alpha-D-ribose 1-methylphosphonate 5-triphosphate synthase subunit PhnH, Alpha-D-ribose 1-methylphosphonate 5-triphosphate synthase subunit PhnI, ... | | Authors: | Amstrup, S.K, Sofus, N, Karlsen, J.L, Skjerning, R.B, Boesen, T, Enghild, J.J, Hove-Jensen, B, Brodersen, D.E. | | Deposit date: | 2022-02-24 | | Release date: | 2022-06-22 | | Last modified: | 2023-03-08 | | Method: | ELECTRON MICROSCOPY (2.09 Å) | | Cite: | Structural remodelling of the carbon-phosphorus lyase machinery by a dual ABC ATPase.
Nat Commun, 14, 2023
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5HVD
 | | Full length Open-form Sodium Channel NavMs I218C | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DODECAETHYLENE GLYCOL, HEGA-10, ... | | Authors: | Sula, A, Booker, J.E, Naylor, C.E, Wallace, B.A. | | Deposit date: | 2016-01-28 | | Release date: | 2017-03-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | The complete structure of an activated open sodium channel.
Nat Commun, 8, 2017
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5HZF
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7YTW
 | | Structural basis of vitamin C recognition and transport by mammalian SVCT1 transporter | | Descriptor: | ASCORBIC ACID, SODIUM ION, Solute carrier family 23 member 1 | | Authors: | She, J, Wang, M, He, J, Zhang, K, Li, S. | | Deposit date: | 2022-08-16 | | Release date: | 2023-05-03 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Structural basis of vitamin C recognition and transport by mammalian SVCT1 transporter.
Nat Commun, 14, 2023
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5I40
 | | BRD9 in complex with Cpd1 (6-methyl-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one) | | Descriptor: | 1,2-ETHANEDIOL, 6-methyl-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one, Bromodomain-containing protein 9, ... | | Authors: | Murray, J.M. | | Deposit date: | 2016-02-11 | | Release date: | 2016-10-12 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.0402 Å) | | Cite: | Diving into the Water: Inducible Binding Conformations for BRD4, TAF1(2), BRD9, and CECR2 Bromodomains.
J.Med.Chem., 59, 2016
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