6L6M
 
 | | HSP18.5 from E. histolytica | | Descriptor: | Heat shock protein hsp20 family putative | | Authors: | Kurre, D, Suguna, K. | | Deposit date: | 2019-10-29 | | Release date: | 2020-11-04 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3.28000379 Å) | | Cite: | Network of Entamoeba histolytica HSP18.5 dimers formed by two overlapping [IV]-X-[IV] motifs.
Proteins, 2021
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6UTN
 | | Native E. coli Glyceraldehyde 3-phosphate dehydrogenase | | Descriptor: | ACETATE ION, Glyceraldehyde-3-phosphate dehydrogenase, PHOSPHATE ION, ... | | Authors: | Rodriguez-Hernandez, A, Romo-Arevalo, E, Rodriguez-Romero, A. | | Deposit date: | 2019-10-29 | | Release date: | 2019-12-11 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | A Novel Substrate-Binding Site in the X-Ray Structure of an Oxidized E. coli Glyceraldehyde 3-Phosphate Dehydrogenase Elucidated by Single-Wavelength Anomalous Dispersion
Crystals, 9, 2019
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6UTM
 | | Native E. coli Glyceraldehyde 3-phosphate dehydrogenase | | Descriptor: | GLYCEROL, Glyceraldehyde-3-phosphate dehydrogenase, SN-GLYCEROL-3-PHOSPHATE, ... | | Authors: | Rodriguez-Hernandez, A, Romo-Arevalo, E, Rodriguez-Romero, A. | | Deposit date: | 2019-10-29 | | Release date: | 2019-12-11 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | A Novel Substrate-Binding Site in the X-Ray Structure of an Oxidized E. coli Glyceraldehyde 3-Phosphate Dehydrogenase Elucidated by Single-Wavelength Anomalous Dispersion
Crystals, 9, 2019
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6UTO
 | | Native E. coli Glyceraldehyde 3-phosphate dehydrogenase | | Descriptor: | ACETATE ION, Glyceraldehyde-3-phosphate dehydrogenase, SN-GLYCEROL-3-PHOSPHATE, ... | | Authors: | Rodriguez-Hernandez, A, Romo-Arevalo, E, Rodriguez-Romero, A. | | Deposit date: | 2019-10-29 | | Release date: | 2019-12-11 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | A Novel Substrate-Binding Site in the X-Ray Structure of an Oxidized E. coli Glyceraldehyde 3-Phosphate Dehydrogenase Elucidated by Single-Wavelength Anomalous Dispersion
Crystals, 9, 2019
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6UT0
 | | Identification of the Clinical Development Candidate MRTX849, a Covalent KRASG12C Inhibitor for the Treatment of Cancer | | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Vigers, G.P, Smith, D.J. | | Deposit date: | 2019-10-29 | | Release date: | 2020-04-22 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Identification of the Clinical Development CandidateMRTX849, a Covalent KRASG12CInhibitor for the Treatment of Cancer.
J.Med.Chem., 63, 2020
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6TA4
 | | Human kinesin-5 motor domain in the AMPPNP state bound to microtubules | | Descriptor: | GUANOSINE-5'-TRIPHOSPHATE, Kinesin-like protein KIF11, MAGNESIUM ION, ... | | Authors: | Pena, A.P, Sweeney, A, Cook, A.D, Moores, C.A, Topf, M. | | Deposit date: | 2019-10-29 | | Release date: | 2020-03-04 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (6.1 Å) | | Cite: | Structure of Microtubule-Trapped Human Kinesin-5 and Its Mechanism of Inhibition Revealed Using Cryoelectron Microscopy.
Structure, 28, 2020
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6TA3
 | | Human kinesin-5 motor domain in the GSK-1 state bound to microtubules (Conformation 1) | | Descriptor: | 6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1~{H}-quinolin-2-one, Kinesin-like protein KIF11, MAGNESIUM ION, ... | | Authors: | Pena, A, Sweeney, A, Cook, A.D, Moores, C.A, Topf, M. | | Deposit date: | 2019-10-29 | | Release date: | 2020-04-22 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Structure of Microtubule-Trapped Human Kinesin-5 and Its Mechanism of Inhibition Revealed Using Cryoelectron Microscopy.
Structure, 28, 2020
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6L6F
 | | GluK3 receptor complex with UBP301 | | Descriptor: | Glutamate receptor ionotropic, kainate 3 | | Authors: | Kumar, J, Kumari, J, Burada, A.P. | | Deposit date: | 2019-10-28 | | Release date: | 2020-03-04 | | Method: | ELECTRON MICROSCOPY (10.6 Å) | | Cite: | Structural dynamics of the GluK3-kainate receptor neurotransmitter binding domains revealed by cryo-EM.
Int.J.Biol.Macromol., 149, 2020
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6L69
 | | Crystal structure of CYP154C2 from Streptomyces avermitilis | | Descriptor: | Cytochrome P450 hydroxylase, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Xu, L.H, Fushinobu, S. | | Deposit date: | 2019-10-28 | | Release date: | 2020-09-23 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Regio- and stereoselective hydroxylation of testosterone by a novel cytochrome P450 154C2 from Streptomyces avermitilis.
Biochem.Biophys.Res.Commun., 522, 2020
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6USV
 | | Crystal structure of GluN1/GluN2A ligand-binding domain in complex with glycine and SDZ 220-040 | | Descriptor: | (2S)-2-amino-3-[2',4'-dichloro-4-hydroxy-5-(phosphonomethyl)biphenyl-3-yl]propanoic acid, GLYCEROL, GLYCINE, ... | | Authors: | Romero-Hernandez, A, Tajima, N, Chou, T, Furukawa, h. | | Deposit date: | 2019-10-28 | | Release date: | 2020-07-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.304 Å) | | Cite: | Structural Basis of Functional Transitions in Mammalian NMDA Receptors.
Cell, 182, 2020
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6USO
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6USP
 | | Telomerase Reverse Transcriptase product complex, TERT:DNA | | Descriptor: | DNA (5'-D(P*GP*GP*TP*CP*AP*GP*GP*TP*CP*AP*GP*GP*TP*CP*AP*G)-3'), DNA/RNA (5'-R(*CP*UP*GP*AP*CP*CP*UP*GP*AP*C)-D(P*CP*T)-R(P*GP*AP*C)-D(P*C)-3'), MAGNESIUM ION, ... | | Authors: | Schaich, M.A, Freudenthal, B.D. | | Deposit date: | 2019-10-28 | | Release date: | 2020-06-17 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.56 Å) | | Cite: | Mechanisms of nucleotide selection by telomerase.
Elife, 9, 2020
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6USZ
 | | Identification of the Clinical Development Candidate MRTX849, a Covalent KRASG12C Inhibitor for the Treatment of Cancer | | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Vigers, G.P, Smith, D.J. | | Deposit date: | 2019-10-28 | | Release date: | 2020-04-22 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Identification of the Clinical Development CandidateMRTX849, a Covalent KRASG12CInhibitor for the Treatment of Cancer.
J.Med.Chem., 63, 2020
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6USQ
 | | Telomerase Reverse Transcriptase binary complex with Y256A mutation, TERT:DNA | | Descriptor: | DNA (5'-D(*GP*GP*TP*CP*AP*GP*GP*TP*CP*AP*GP*GP*TP*CP*A)-3'), DNA/RNA (5'-R(*CP*UP*GP*AP*CP*CP*UP*GP*AP*C)-D(P*CP*T)-R(P*GP*AP*C)-D(P*C)-3'), MAGNESIUM ION, ... | | Authors: | Schaich, M.A, Freudenthal, B.D, Khoang, T.H. | | Deposit date: | 2019-10-28 | | Release date: | 2020-06-17 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.62 Å) | | Cite: | Mechanisms of nucleotide selection by telomerase.
Elife, 9, 2020
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6USY
 | | COAGULATION FACTOR XI CATALYTIC DOMAIN (C123S) IN COMPLEX WITH NVP-XIV936 | | Descriptor: | 1-[(2S)-2-{3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-(propan-2-yl)phenyl}-2-hydroxyethyl]-1H-indole-7-carboxylic acid, Coagulation factor XIa light chain | | Authors: | Weihofen, W.A, Clark, K, Nunes, S. | | Deposit date: | 2019-10-28 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach.
J.Med.Chem., 63, 2020
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6USU
 | | Crystal structure of GluN1/GluN2A ligand-binding domain in complex with L689,560 and glutamate | | Descriptor: | (2R,4S)-5,7-dichloro-4-[(phenylcarbamoyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid, GLUTAMIC ACID, Glutamate receptor ionotropic, ... | | Authors: | Romero-Hernandez, A, Tajima, N, Chou, T, Furukawa, H. | | Deposit date: | 2019-10-28 | | Release date: | 2020-07-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.092 Å) | | Cite: | Structural Basis of Functional Transitions in Mammalian NMDA Receptors.
Cell, 182, 2020
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6USX
 | | Identification of the Clinical Development Candidate MRTX849, a Covalent KRASG12C Inhibitor for the Treatment of Cancer | | Descriptor: | 1-{4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Vigers, G.P, Smith, D.J. | | Deposit date: | 2019-10-28 | | Release date: | 2020-04-22 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Identification of the Clinical Development CandidateMRTX849, a Covalent KRASG12CInhibitor for the Treatment of Cancer.
J.Med.Chem., 63, 2020
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6USR
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6T9U
 | | Bovine Trypsine in complex with the synthetic inhibitor (S)-3'-(N-(1-(4-(3-(tert-butyl)ureido)piperidin-1-yl)-3-(3-carbamimidoylphenyl)-1-oxopropan-2-yl)sulfamoyl)-[1,1'-biphenyl]-3-carboximidamide (MI-490) | | Descriptor: | 1-~{tert}-butyl-3-[1-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-(3-carbamimidoylphenyl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]urea, CALCIUM ION, Cationic Trypsin, ... | | Authors: | Mueller, J.M, Merkl, S, Keils, A, Pilgram, O, Steinmetzer, T. | | Deposit date: | 2019-10-28 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.067509 Å) | | Cite: | Improving the selectivity of 3-amidinophenylalanine-derived matriptase inhibitors
Eur.J.Med.Chem., 2022
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6T9V
 | | Bovine Trypsin in complex with the synthetic inhibitor (S)-3-(3-(4-(3-(tert-butyl)ureido)piperidin-1-yl)-2-((3'-fluoro-4'-(hydroxymethyl)-[1,1'-biphenyl])-3-sulfonamido)-3-oxopropyl)benzimidamide (MI-1904) | | Descriptor: | 1-~{tert}-butyl-3-[1-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-[3-fluoranyl-4-(hydroxymethyl)phenyl]phenyl]sulfonylamino ]propanoyl]piperidin-4-yl]urea, CALCIUM ION, Cationic Trypsin, ... | | Authors: | Merkl, S, Keils, A, Mueller, J.M, Pilgram, O, Steinmetzer, T. | | Deposit date: | 2019-10-28 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.12642729 Å) | | Cite: | Improving the selectivity of 3-amidinophenylalanine-derived matriptase inhibitors
Eur.J.Med.Chem., 2022
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6T9T
 | | Matriptase in complex with the synthetic inhibitor (S)-3-(3-(4-(3-(tert-butyl)ureido)piperidin-1-yl)-2-((3'-fluoro-4'-(hydroxymethyl)-[1,1'-biphenyl])-3-sulfonamido)-3-oxopropyl)benzimidamide (MI-1904) | | Descriptor: | 1-~{tert}-butyl-3-[1-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-[3-fluoranyl-4-(hydroxymethyl)phenyl]phenyl]sulfonylamino ]propanoyl]piperidin-4-yl]urea, CHLORIDE ION, Suppressor of tumorigenicity 14 protein | | Authors: | Mueller, J.M, Merkl, S, Keils, A, Pilgram, O, Steinmetzer, T. | | Deposit date: | 2019-10-28 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Improving the selectivity of 3-amidinophenylalanine-derived matriptase inhibitors
Eur.J.Med.Chem., 2022
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6L63
 | | Human Coagulation Factor XIIa (FXIIa) bound with the macrocyclic peptide F3 containing two (1S,2S)-2-ACHC residues | | Descriptor: | 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)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYL GROUP, ... | | Authors: | Sengoku, T, Katoh, T, Hirata, K, Suga, H, Ogata, K. | | Deposit date: | 2019-10-26 | | Release date: | 2020-09-02 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Ribosomal synthesis and de novo discovery of bioactive foldamer peptides containing cyclic beta-amino acids.
Nat.Chem., 12, 2020
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6T8X
 | | Crystal structure of MAPKAPK2 (MK2) complexed with PF-3644022 and 5-(4-bromophenyl)-N-[4-(1-piperazinyl)phenyl]-N-(2-pyridinylmethyl)-2-furancarboxamide | | Descriptor: | (10R)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tetrahydro-8H-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinolin-8-one, 5-(4-bromophenyl)-~{N}-(4-piperazin-1-ylphenyl)-~{N}-(pyridin-2-ylmethyl)furan-2-carboxamide, CHLORIDE ION, ... | | Authors: | Beaumont, E.J, Barker, J. | | Deposit date: | 2019-10-25 | | Release date: | 2021-05-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Crystal structure of MAPKAPK2 (MK2) complexed with PF-3644022 and 5-(4-bromophenyl)-N-[4-(1-piperazinyl)phenyl]-N-(2-pyridinylmethyl)-2-furancarboxamide
To Be Published
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6T90
 | | OCT4-SOX2-bound nucleosome - SHL-6 | | Descriptor: | DNA (146-MER), Green fluorescent protein,POU domain, class 5, ... | | Authors: | Michael, A.K, Kempf, G, Cavadini, S, Bunker, R.D, Thoma, N.H. | | Deposit date: | 2019-10-25 | | Release date: | 2020-05-06 | | Last modified: | 2020-07-08 | | Method: | ELECTRON MICROSCOPY (3.05 Å) | | Cite: | Mechanisms of OCT4-SOX2 motif readout on nucleosomes.
Science, 368, 2020
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6T8W
 | | Complement factor B in complex with (-)-4-(1-((5,7-Dimethyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic acid | | Descriptor: | 5,7-dimethyl-4-[[(2~{S})-2-phenylpiperidin-1-yl]methyl]-1~{H}-indole, Complement factor B, SULFATE ION, ... | | Authors: | Mainolfi, N, Ehara, T, Karki, R.G, Anderson, K, Sweeney, A.M, Wiesmann, C, Adams, C, Mainolfi, N, Liao, S.M, Argikar, U.A, Jendza, K, Zhang, C, Powers, J, Klosowski, D.W, Crowley, M, Kawanami, T, Ding, J, April, M, Forster, C, Wu, M.S, Capparelli, M, Ramqaj, R, Solovay, C, Cumin, F, Smith, T.M, Ferrara, L, Lee, W, Long, D, Prentiss, M, Erkenez, A.D, Yang, L, Fang, L, Sellner, H, Sirockin, F, Valeur, E, Erbel, P, Ramage, P, Gerhartz, B, Schubart, A, Flohr, S, Gradoux, N, Feifel, R, Vogg, B, Wiesmann, C, Maibaum, J, Eder, J, Sedrani, R, Harrison, R.A, Mogi, M, Jaffee, B.D, Adams, C.M. | | Deposit date: | 2019-10-25 | | Release date: | 2020-03-04 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery of 4-((2S,4S)-4-Ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic Acid (LNP023), a Factor B Inhibitor Specifically Designed To Be Applicable to Treating a Diverse Array of Complement Mediated Diseases.
J.Med.Chem., 63, 2020
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