7UP4
 
 | | Crystal structure of C-terminal Domain of MSK1 in complex with covalently bound pyrrolopyrimidine compound 20 (co-crystal) | | Descriptor: | (5M)-5-(2,5-dichloropyrimidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine, Ribosomal protein S6 kinase alpha-5 | | Authors: | Yano, J.K, Abendroth, J, Hall, A. | | Deposit date: | 2022-04-14 | | Release date: | 2022-07-06 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Discovery and Characterization of a Novel Series of Chloropyrimidines as Covalent Inhibitors of the Kinase MSK1.
Acs Med.Chem.Lett., 13, 2022
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7UP6
 | | Crystal structure of C-terminal domain of MSK1 in complex with in covalently bound literature RSK2 inhibitor pyrrolopyrimidine cyanoacrylamide compound 25 (co-crystal) | | Descriptor: | (E)-3-(3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl)-2-cyanoacrylamide bound form, OXAMIC ACID, Ribosomal protein S6 kinase alpha-5 | | Authors: | Yano, J.K, Abendroth, J, Hall, A. | | Deposit date: | 2022-04-14 | | Release date: | 2022-08-31 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Discovery and Characterization of a Novel Series of Chloropyrimidines as Covalent Inhibitors of the Kinase MSK1.
Acs Med.Chem.Lett., 13, 2022
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7UP8
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7UP5
 | | Crystal structure of C-terminal Domain of MSK1 in complex with covalently bound pyrrolopyrimidine compound 23 (co-crystal) | | Descriptor: | (2M)-6-chloro-2-(5H-pyrrolo[3,2-d]pyrimidin-5-yl)pyridine-3-carbonitrile, IODIDE ION, Ribosomal protein S6 kinase alpha-5 | | Authors: | Yano, J.K, Edwards, T.E, Hall, A. | | Deposit date: | 2022-04-14 | | Release date: | 2022-07-06 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery and Characterization of a Novel Series of Chloropyrimidines as Covalent Inhibitors of the Kinase MSK1.
Acs Med.Chem.Lett., 13, 2022
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7XIU
 | | Crystal structure of engineered HIV-1 Reverse Transcriptase RNase H domain complexed with nitrofuran methoxy(methoxycarbonyl)phenyl ester | | Descriptor: | MANGANESE (II) ION, Reverse Transcriptase RNase H domain, ZINC ION, ... | | Authors: | Lu, H, Komukai, Y, Usami, K, Guo, Y, Qiao, X, Nukaga, M, Hoshino, T. | | Deposit date: | 2022-04-14 | | Release date: | 2022-04-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Computational and Crystallographic Analysis of Binding Structures of Inhibitory Compounds for HIV-1 RNase H Activity.
J.Chem.Inf.Model., 62, 2022
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7XIT
 | | Crystal structure of engineered HIV-1 Reverse Transcriptase RNase H domain complexed with nitrofuran methoxy(methoxycarbonyl)phenyl ester | | Descriptor: | MANGANESE (II) ION, Reverse Transcriptase RNase H domain, ZINC ION, ... | | Authors: | Lu, H, Komukai, Y, Usami, K, Guo, Y, Qiao, X, Nukaga, M, Hoshino, T. | | Deposit date: | 2022-04-14 | | Release date: | 2022-04-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Computational and Crystallographic Analysis of Binding Structures of Inhibitory Compounds for HIV-1 RNase H Activity.
J.Chem.Inf.Model., 62, 2022
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7XIS
 | | Crystal structure of engineered HIV-1 Reverse Transcriptase RNase H domain complexed with nitrofuran methoxy(methoxycarbonyl)phenyl ester | | Descriptor: | (2-methoxy-4-methoxycarbonyl-phenyl) 5-nitrofuran-2-carboxylate, MANGANESE (II) ION, Reverse Transcriptase RNase H domain, ... | | Authors: | Lu, H, Komukai, Y, Usami, K, Guo, Y, Qiao, X, Nukaga, M, Hoshino, T. | | Deposit date: | 2022-04-14 | | Release date: | 2022-04-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Computational and Crystallographic Analysis of Binding Structures of Inhibitory Compounds for HIV-1 RNase H Activity.
J.Chem.Inf.Model., 62, 2022
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7UP7
 | | Crystal structure of C-terminal Domain of MSK1 in complex with covalently bound with literature RSK2 inhibitor indazole cyanoacrylamide compound 26 (soak) | | Descriptor: | (2S)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-indazol-5-yl]propanamide, Ribosomal protein S6 kinase alpha-5 | | Authors: | Yano, J.K, Abendroth, J, Hall, A. | | Deposit date: | 2022-04-14 | | Release date: | 2022-07-20 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery and Characterization of a Novel Series of Chloropyrimidines as Covalent Inhibitors of the Kinase MSK1.
Acs Med.Chem.Lett., 13, 2022
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7XJ2
 | | Structure of human TRPV3_G573S in complex with Trpvicin in C4 symmetry | | Descriptor: | Fusion protein of Transient receptor potential cation channel subfamily V member 3 and 3C-GFP, N-[5-[2-(2-cyanopropan-2-yl)pyridin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxy-pyrimidine-5-carboxamide | | Authors: | Fan, J, Yue, Z, Jiang, D, Lei, X. | | Deposit date: | 2022-04-14 | | Release date: | 2022-11-09 | | Last modified: | 2024-07-03 | | Method: | ELECTRON MICROSCOPY (3.64 Å) | | Cite: | Structural basis of TRPV3 inhibition by an antagonist.
Nat.Chem.Biol., 19, 2023
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7XJ1
 | | Structure of human TRPV3_G573S in complex with Trpvicin in C2 symmetry | | Descriptor: | Fusion protein of Transient receptor potential cation channel subfamily V member 3 and 3C-GFP, N-[5-[2-(2-cyanopropan-2-yl)pyridin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxy-pyrimidine-5-carboxamide, [(2~{R})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] (~{Z})-octadec-9-enoate | | Authors: | Fan, J, Yue, Z, Jiang, D, Lei, X. | | Deposit date: | 2022-04-14 | | Release date: | 2022-11-09 | | Last modified: | 2024-07-03 | | Method: | ELECTRON MICROSCOPY (2.93 Å) | | Cite: | Structural basis of TRPV3 inhibition by an antagonist.
Nat.Chem.Biol., 19, 2023
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7XJ3
 | | Structure of human TRPV3 | | Descriptor: | [(2~{R})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] (~{Z})-octadec-9-enoate, fusion of transient receptor potential cation channel subfamily V member 3 and 3C-GFP | | Authors: | Fan, J, Yue, Z, Jiang, D, Lei, X. | | Deposit date: | 2022-04-14 | | Release date: | 2022-11-09 | | Last modified: | 2024-07-03 | | Method: | ELECTRON MICROSCOPY (3.54 Å) | | Cite: | Structural basis of TRPV3 inhibition by an antagonist.
Nat.Chem.Biol., 19, 2023
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7XJ0
 | | Structure of human TRPV3 in complex with Trpvicin | | Descriptor: | Fusion protein of Transient receptor potential cation channel subfamily V member 3 and 3C-GFP, N-[5-[2-(2-cyanopropan-2-yl)pyridin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxy-pyrimidine-5-carboxamide, [(2~{R})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] (~{Z})-octadec-9-enoate | | Authors: | Fan, J, Yue, Z, Jiang, D, Lei, X. | | Deposit date: | 2022-04-14 | | Release date: | 2022-11-09 | | Last modified: | 2023-01-11 | | Method: | ELECTRON MICROSCOPY (2.53 Å) | | Cite: | Structural basis of TRPV3 inhibition by an antagonist.
Nat.Chem.Biol., 19, 2023
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7UOR
 | | Crystal structure of cytochrome P450 enzyme CYP119 in complex with methyliridium(III) mesoporphyrin. | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Cytochrome, NICKEL (II) ION, ... | | Authors: | Pereira, J.H, Bloomer, B.J, Hartwig, J.F, Adams, P.D. | | Deposit date: | 2022-04-13 | | Release date: | 2023-02-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (3.16 Å) | | Cite: | Mechanistic and structural characterization of an iridium-containing cytochrome reveals kinetically relevant cofactor dynamics
Nat Catal, 6, 2023
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7UOO
 | | Nucleoplasmic pre-60S intermediate of the Nog2 containing pre-rotation state | | Descriptor: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 25S rRNA, 5.8S rRNA, ... | | Authors: | Sekulski, K, Cruz, V.E, Weirich, C.S, Erzberger, J.P. | | Deposit date: | 2022-04-13 | | Release date: | 2023-03-15 | | Last modified: | 2024-06-12 | | Method: | ELECTRON MICROSCOPY (2.34 Å) | | Cite: | rRNA methylation by Spb1 regulates the GTPase activity of Nog2 during 60S ribosomal subunit assembly.
Nat Commun, 14, 2023
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7ZKI
 | | Cryo-EM structure of aIF1A:aIF5B:Met-tRNAiMet complex from a Pyrococcus abyssi 30S initiation complex | | Descriptor: | MAGNESIUM ION, METHIONINE, Met-tRNAiMet, ... | | Authors: | Coureux, P.D, Bourgeois, G, Mechulam, Y, Schmitt, E, Kazan, R. | | Deposit date: | 2022-04-13 | | Release date: | 2022-07-20 | | Last modified: | 2022-08-31 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Role of aIF5B in archaeal translation initiation.
Nucleic Acids Res., 50, 2022
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7ZKM
 | | X-ray structure of the complex between human alpha thrombin and a pseudo-cyclic thrombin binding aptamer (TBA-NNp/DDp) - Crystal form beta | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 3-[13-methyl-5,7,12,14-tetrakis(oxidanylidene)-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl 3-[5,7,12,14-tetrakis(oxidanylidene)-13-(3-oxidanylpropyl)-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl]propyl hydrogen phosphate, 3-[5-[3-bis(oxidanyl)phosphanyloxypropoxy]naphthalen-1-yl]oxypropyl 3-(5-oxidanylnaphthalen-1-yl)oxypropyl hydrogen phosphate, ... | | Authors: | Troisi, R, Sica, F. | | Deposit date: | 2022-04-13 | | Release date: | 2022-11-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A terminal functionalization strategy reveals unusual binding abilities of anti-thrombin anticoagulant aptamers.
Mol Ther Nucleic Acids, 30, 2022
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7ZKL
 | | X-ray structure of the complex between human alpha thrombin and a pseudo-cyclic thrombin binding aptamer (TBA-NNp/DDp) - Crystal form alpha | | Descriptor: | (2S)-2-hydroxybutanedioic acid, 3-[13-methyl-5,7,12,14-tetrakis(oxidanylidene)-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl 3-[5,7,12,14-tetrakis(oxidanylidene)-13-(3-oxidanylpropyl)-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl]propyl hydrogen phosphate, 3-[5-[3-bis(oxidanyl)phosphanyloxypropoxy]naphthalen-1-yl]oxypropyl 3-(5-oxidanylnaphthalen-1-yl)oxypropyl hydrogen phosphate, ... | | Authors: | Troisi, R, Sica, F. | | Deposit date: | 2022-04-13 | | Release date: | 2022-11-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.18 Å) | | Cite: | A terminal functionalization strategy reveals unusual binding abilities of anti-thrombin anticoagulant aptamers.
Mol Ther Nucleic Acids, 30, 2022
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7ZKO
 | | X-ray structure of the complex between human alpha thrombin and a pseudo-cyclic thrombin binding aptamer (TBA-NNp/DDp) - Crystal form delta | | Descriptor: | 3-[13-methyl-5,7,12,14-tetrakis(oxidanylidene)-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl 3-[5,7,12,14-tetrakis(oxidanylidene)-13-(3-oxidanylpropyl)-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl]propyl hydrogen phosphate, 3-[5-[3-bis(oxidanyl)phosphanyloxypropoxy]naphthalen-1-yl]oxypropyl 3-(5-oxidanylnaphthalen-1-yl)oxypropyl hydrogen phosphate, D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, ... | | Authors: | Troisi, R, Sica, F. | | Deposit date: | 2022-04-13 | | Release date: | 2022-11-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | A terminal functionalization strategy reveals unusual binding abilities of anti-thrombin anticoagulant aptamers.
Mol Ther Nucleic Acids, 30, 2022
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7ZKN
 | | X-ray structure of the complex between human alpha thrombin and a pseudo-cyclic thrombin binding aptamer (TBA-NNp/DDp) - Crystal form gamma | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 3-[13-methyl-5,7,12,14-tetrakis(oxidanylidene)-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl 3-[5,7,12,14-tetrakis(oxidanylidene)-13-(3-oxidanylpropyl)-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl]propyl hydrogen phosphate, 3-[5-[3-bis(oxidanyl)phosphanyloxypropoxy]naphthalen-1-yl]oxypropyl 3-(5-oxidanylnaphthalen-1-yl)oxypropyl hydrogen phosphate, ... | | Authors: | Troisi, R, Sica, F. | | Deposit date: | 2022-04-13 | | Release date: | 2022-11-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.03 Å) | | Cite: | A terminal functionalization strategy reveals unusual binding abilities of anti-thrombin anticoagulant aptamers.
Mol Ther Nucleic Acids, 30, 2022
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7ZKS
 | | SRPK1 IN COMPLEX WITH INHIBITOR | | Descriptor: | CHLORIDE ION, N-[3-[[[2-(6-chloranyl-5-fluoranyl-1H-benzimidazol-2-yl)pyrimidin-4-yl]amino]methyl]pyridin-2-yl]-N-methyl-methanesulfonamide, SRSF protein kinase 1 | | Authors: | Graedler, U. | | Deposit date: | 2022-04-13 | | Release date: | 2023-02-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | MSC-1186, a Highly Selective Pan-SRPK Inhibitor Based on an Exceptionally Decorated Benzimidazole-Pyrimidine Core.
J.Med.Chem., 66, 2023
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7UOS
 | | Structure of WNK1 inhibitor complex | | Descriptor: | 1,2-ETHANEDIOL, 4-[bromo(dichloro)methanesulfonyl]-N-cyclohexyl-2-nitroaniline, Serine/threonine-protein kinase WNK1 | | Authors: | Akella, R, Goldsmith, E.J, Akella, R. | | Deposit date: | 2022-04-13 | | Release date: | 2023-04-19 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structure of WNK1 inhibitor complex
To Be Published
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7ZKX
 | | SRPK2 IN COMPLEX WITH INHIBITOR | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, N-[3-[[[2-(6-chloranyl-5-fluoranyl-1H-benzimidazol-2-yl)pyrimidin-4-yl]amino]methyl]pyridin-2-yl]-N-methyl-methanesulfonamide, ... | | Authors: | Graedler, U. | | Deposit date: | 2022-04-13 | | Release date: | 2023-02-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | MSC-1186, a Highly Selective Pan-SRPK Inhibitor Based on an Exceptionally Decorated Benzimidazole-Pyrimidine Core.
J.Med.Chem., 66, 2023
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7ZJW
 | | Rabbit 80S ribosome as it decodes the Sec-UGA codon | | Descriptor: | 18S rRNA, 28S rRNA, 40S Ribosomal protein eS19, ... | | Authors: | Hilal, T, Simonovic, M, Spahn, C.M.T. | | Deposit date: | 2022-04-12 | | Release date: | 2022-10-19 | | Last modified: | 2024-04-24 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Structure of the mammalian ribosome as it decodes the selenocysteine UGA codon.
Science, 376, 2022
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7ZKA
 | | ABCB1 V978C mutant (mABCB1) in the outward facing state bound to AAC | | Descriptor: | (4~{S},11~{S},18~{S})-4,11-dimethyl-18-(sulfanylmethyl)-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione, ADENOSINE-5'-TRIPHOSPHATE, ATP-dependent translocase ABCB1, ... | | Authors: | Parey, K, Januliene, D, Gewering, T, Urbatsch, I, Zhang, Q, Moeller, A. | | Deposit date: | 2022-04-12 | | Release date: | 2023-04-26 | | Last modified: | 2024-03-20 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Tracing the substrate translocation mechanism in P-glycoprotein.
Elife, 12, 2024
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7ZK5
 | | ABCB1 L335C mutant (mABCB1) in the outward facing state bound to AAC | | Descriptor: | (4~{S},11~{S},18~{S})-4,11-dimethyl-18-(sulfanylmethyl)-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione, ADENOSINE-5'-TRIPHOSPHATE, ATP-dependent translocase ABCB1, ... | | Authors: | Parey, K, Januliene, D, Gewering, T, Moeller, A. | | Deposit date: | 2022-04-12 | | Release date: | 2023-04-26 | | Last modified: | 2024-03-20 | | Method: | ELECTRON MICROSCOPY (2.6 Å) | | Cite: | Tracing the substrate translocation mechanism in P-glycoprotein.
Elife, 12, 2024
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