5Q0F
 
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(4R,5E,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, MET-ASP-ASP-ASP-ASP-LYS-MET-ASP-ASN-GLU-CYS-THR-THR-LYS-ILE-LYS-PRO-ARG, ... | | Authors: | Sheriff, S. | | Deposit date: | 2017-05-01 | | Release date: | 2017-07-12 | | Last modified: | 2018-02-21 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency.
Bioorg. Med. Chem. Lett., 27, 2017
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5Q0H
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(4R,5E,8S)-11-chloro-8-[(2,6-difluoro-4-methylbenzene-1-carbonyl)amino]-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2017-05-01 | | Release date: | 2017-07-12 | | Last modified: | 2018-02-21 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency.
Bioorg. Med. Chem. Lett., 27, 2017
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5Q0E
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(4S,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,5,6,7,8,10-octahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2017-05-01 | | Release date: | 2017-07-12 | | Last modified: | 2018-02-21 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency.
Bioorg. Med. Chem. Lett., 27, 2017
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5Q0G
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(3R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-3-ethyl-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2017-05-01 | | Release date: | 2017-07-12 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency.
Bioorg. Med. Chem. Lett., 27, 2017
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4MNA
 | | Crystal structure of the free FLS2 ectodomains | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, LRR receptor-like serine/threonine-protein kinase FLS2, ZINC ION | | Authors: | Chai, J, Han, Z, Sun, Y. | | Deposit date: | 2013-09-10 | | Release date: | 2013-12-04 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (3.998 Å) | | Cite: | Structural basis for flg22-induced activation of the Arabidopsis FLS2-BAK1 immune complex.
Science, 342, 2013
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4MN8
 | | Crystal structure of flg22 in complex with the FLS2 and BAK1 ectodomains | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, BRASSINOSTEROID INSENSITIVE 1-associated receptor kinase 1, ... | | Authors: | Chai, J, Sun, Y, Han, Z. | | Deposit date: | 2013-09-10 | | Release date: | 2013-12-04 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (3.062 Å) | | Cite: | Structural basis for flg22-induced activation of the Arabidopsis FLS2-BAK1 immune complex.
Science, 342, 2013
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8GT6
 | | human STING With agonist HB3089 | | Descriptor: | 1-[(2E)-4-{5-carbamoyl-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-[3-(morpholin-4-yl)propoxy]-1H-benzimidazol-1-yl}but-2-en-1-yl]-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-methyl-1H-furo[3,2-e]benzimidazole-5-carboxamide, Stimulator of interferon genes protein | | Authors: | Wang, Z, Yu, X. | | Deposit date: | 2022-09-07 | | Release date: | 2022-12-28 | | Method: | ELECTRON MICROSCOPY (3.47 Å) | | Cite: | Structural insights into a shared mechanism of human STING activation by a potent agonist and an autoimmune disease-associated mutation.
Cell Discov, 8, 2022
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8GSZ
 | | Structure of STING SAVI-related mutant V147L | | Descriptor: | Stimulator of interferon genes protein | | Authors: | Wang, Z, Yu, X. | | Deposit date: | 2022-09-07 | | Release date: | 2022-12-28 | | Method: | ELECTRON MICROSCOPY (3.65 Å) | | Cite: | Structural insights into a shared mechanism of human STING activation by a potent agonist and an autoimmune disease-associated mutation.
Cell Discov, 8, 2022
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7RHS
 | | Cryo-EM structure of apo-state of human CNGA3/CNGB3 channel | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Cyclic nucleotide-gated cation channel alpha-3, Cyclic nucleotide-gated cation channel beta-3, ... | | Authors: | Zheng, X, Yang, J. | | Deposit date: | 2021-07-18 | | Release date: | 2022-03-02 | | Method: | ELECTRON MICROSCOPY (2.93 Å) | | Cite: | Structure of the human cone photoreceptor cyclic nucleotide-gated channel.
Nat.Struct.Mol.Biol., 29, 2022
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5TKT
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL ((12E,15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,12,16(19)-HEXAEN-5-YL)CARBAMATE | | Descriptor: | 1,2-ETHANEDIOL, Factor XIa (Light Chain), METHYL ((12E,15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2, ... | | Authors: | Sheriff, S. | | Deposit date: | 2016-10-07 | | Release date: | 2017-03-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Structure-Based Design of Macrocyclic Factor XIa Inhibitors: Discovery of the Macrocyclic Amide Linker.
J. Med. Chem., 60, 2017
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5WB6
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(11S)-11-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-6-fluoro-2-oxo-1,3,4,10,11,13-hexahydro-2H-5,9:15,12-di(azeno)-1,13-benzodiazacycloheptadecin-18-yl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2017-06-28 | | Release date: | 2017-08-02 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Macrocyclic factor XIa inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
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5TKU
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL ((15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE | | Descriptor: | 1,2-ETHANEDIOL, Factor XIa (Light Chain), METHYL ((15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2,7~]N ONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE, ... | | Authors: | Sheriff, S. | | Deposit date: | 2016-10-07 | | Release date: | 2017-03-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Structure-Based Design of Macrocyclic Factor XIa Inhibitors: Discovery of the Macrocyclic Amide Linker.
J. Med. Chem., 60, 2017
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5TKS
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR ((15S)-18-CHLORO- 15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2- PROPENOYL)AMINO)-17,19-DIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE | | Descriptor: | ((15S)-18-CHLORO- 15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2- PROPENOYL)AMINO)-17,19-DIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE, 1,2-ETHANEDIOL, Coagulation factor XI, ... | | Authors: | Sheriff, S. | | Deposit date: | 2016-10-07 | | Release date: | 2017-03-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structure-Based Design of Macrocyclic Factor XIa Inhibitors: Discovery of the Macrocyclic Amide Linker.
J. Med. Chem., 60, 2017
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1DKC
 | | SOLUTION STRUCTURE OF PAFP-S, AN ANTIFUNGAL PEPTIDE FROM THE SEEDS OF PHYTOLACCA AMERICANA | | Descriptor: | ANTIFUNGAL PEPTIDE | | Authors: | Wang, D.C, Gao, G.H, Shao, F, Dai, J.X, Wang, J.F. | | Deposit date: | 1999-12-07 | | Release date: | 2000-12-13 | | Last modified: | 2022-02-16 | | Method: | SOLUTION NMR | | Cite: | Solution structure of PAFP-S: a new knottin-type antifungal peptide from the seeds of Phytolacca americana
Biochemistry, 40, 2001
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5U6I
 | | Discovery of MLi-2, an Orally Available and Selective LRRK2 Inhibitor that Reduces Brain Kinase Activity | | Descriptor: | 3-[2-(morpholin-4-yl)pyridin-4-yl]-5-[(propan-2-yl)oxy]-1H-indazole, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | Scott, J.D, DeMong, D.E, Fell, M.J, Mirescu, C, Basu, K, Greshock, T.J, Morrow, J.A, Xiao, L, Hruza, A, Harris, J, Tiscia, H.E, Chang, R.K, Embrey, M.W, McCauley, J.A, Li, W, Lin, S, Liu, H, Dai, X, Baptista, M, Agnihotri, G, Columbus, J, Mei, H, Poirier, M, Zhou, X, Lin, Y, Yin, Z, Sanders, J.M, Drolet, R.E, Kern, J.T, Kennedy, M.E, Parker, E.M, Stamford, A.W, Nargund, R, Miller, M.W. | | Deposit date: | 2016-12-08 | | Release date: | 2017-03-15 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Discovery of a 3-(4-Pyrimidinyl) Indazole (MLi-2), an Orally Available and Selective Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitor that Reduces Brain Kinase Activity.
J. Med. Chem., 60, 2017
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3CEN
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5WSN
 | | Structure of Japanese encephalitis virus | | Descriptor: | E protein, M protein | | Authors: | Wang, X, Zhu, L, Li, S, Yuan, S, Qin, C, Fry, E.E, Stuart, I.D, Rao, Z. | | Deposit date: | 2016-12-07 | | Release date: | 2017-05-17 | | Last modified: | 2019-11-06 | | Method: | ELECTRON MICROSCOPY (4.3 Å) | | Cite: | Near-atomic structure of Japanese encephalitis virus reveals critical determinants of virulence and stability
Nat Commun, 8, 2017
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5EXN
 | | FACTOR XIA (C500S [C122S]) IN COMPLEX WITH THE INHIBITOR methyl ~{N}-[4-[2-[(1~{S})-1-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Coagulation factor XIa light chain, methyl ~{N}-[4-[2-[(1~{S})-1-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate | | Authors: | Sheriff, S. | | Deposit date: | 2015-11-23 | | Release date: | 2016-04-13 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Orally bioavailable pyridine and pyrimidine-based Factor XIa inhibitors: Discovery of the methyl N-phenyl carbamate P2 prime group
Bioorg.Med.Chem., 24, 2016
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5EXL
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5EXM
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6KUZ
 | | E.coli beta-galactosidase (E537Q) in complex with fluorescent probe KSL01 | | Descriptor: | 3-(1,3-benzothiazol-2-yl)-2-[[4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]methoxy]-5-methyl-benzaldehyde, Beta-galactosidase, DIMETHYL SULFOXIDE, ... | | Authors: | Chen, X, Hu, Y.L, Li, X.K, Guo, Y, Li, J. | | Deposit date: | 2019-09-03 | | Release date: | 2020-07-08 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.83 Å) | | Cite: | First-generation species-selective chemical probes for fluorescence imaging of human senescence-associated beta-galactosidase.
Chem Sci, 11, 2020
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7LQD
 | | Structure of Human MPS1 (TTK) covalently bound to RMS-07 inhibitor | | Descriptor: | 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL, Dual specificity protein kinase TTK or monopolar spindle 1 kinase, GLYCEROL, ... | | Authors: | Santiago, A.S, dos Reis, C.V, Serafim, R.A.M, Massirer, K.B, Arruda, P, Edwards, A.M, Counago, R.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2021-02-13 | | Release date: | 2022-02-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Development of the First Covalent Monopolar Spindle Kinase 1 (MPS1/TTK) Inhibitor.
J.Med.Chem., 65, 2022
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8HM0
 | | F8-A22-E4 complex of MPXV in trimeric form | | Descriptor: | DNA polymerase, DNA polymerase processivity factor component A20, E4R | | Authors: | Li, Y.N, Shen, Y.P, Hu, Z.W, Yan, R.H. | | Deposit date: | 2022-12-02 | | Release date: | 2023-05-31 | | Last modified: | 2023-12-13 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Structural basis for the assembly of the DNA polymerase holoenzyme from a monkeypox virus variant.
Sci Adv, 9, 2023
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8HLZ
 | | F8-A22-E4 complex of MPXV in hexameric form | | Descriptor: | DNA polymerase, DNA polymerase processivity factor component A20, E4R | | Authors: | Li, Y.N, Shen, Y.P, Hu, Z.W, Yan, R.H. | | Deposit date: | 2022-12-02 | | Release date: | 2023-05-31 | | Last modified: | 2023-12-13 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Structural basis for the assembly of the DNA polymerase holoenzyme from a monkeypox virus variant.
Sci Adv, 9, 2023
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6KQX
 | | Crystal structure of Yijc from B. subtilis in complex with UDP | | Descriptor: | URIDINE-5'-DIPHOSPHATE, Uncharacterized UDP-glucosyltransferase YjiC | | Authors: | Hu, Y.M, Dai, L.H, Huang, J.W, Liu, W.D, Chen, C.C, Guo, R.T. | | Deposit date: | 2019-08-20 | | Release date: | 2020-09-30 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Structural dissection of unnatural ginsenoside-biosynthetic UDP-glycosyltransferase Bs-YjiC from Bacillus subtilis for substrate promiscuity.
Biochem.Biophys.Res.Commun., 534, 2021
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