9FEH
 
 | | Crystal structure of SARS-CoV-2 nsp14 methyltransferase domain in complex with the STM957 inhibitor | | Descriptor: | Transcription factor ETV6,Guanine-N7 methyltransferase nsp14, ZINC ION, ~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-[4-azanyl-5-(2-pyridin-3-ylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-3-cyano-~{N}-ethyl-4-methoxy-benzenesulfonamide | | Authors: | Zilecka, E, Klima, M, Boura, E. | | Deposit date: | 2024-05-20 | | Release date: | 2024-08-28 | | Last modified: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Structure of SARS-CoV-2 MTase nsp14 with the inhibitor STM957 reveals inhibition mechanism that is shared with a poxviral MTase VP39.
J Struct Biol X, 10, 2024
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9FFD
 | | STRUCTURE OF ALDO-KETO REDUCTASE 1C3 (AKR1C3) IN COMPLEX WITH AN INHIBITOR MEDS765 | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Aldo-keto reductase family 1 member C3, ... | | Authors: | Frydenvang, K, Hussain, S, Mirza, O.A. | | Deposit date: | 2024-05-23 | | Release date: | 2024-08-21 | | Last modified: | 2024-08-28 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | AI Based Discovery of a New AKR1C3 Inhibitor for Anticancer Applications.
Acs Med.Chem.Lett., 15, 2024
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9FHD
 | | hKHK-C in fomplex with BI-9787 | | Descriptor: | (2~{S})-3-[3-[[4-[bis(fluoranyl)methyl]-3-cyano-6-[(3~{S})-3-(dimethylamino)pyrrolidin-1-yl]pyridin-2-yl]amino]-4-methylsulfanyl-phenyl]-2-methyl-propanoic acid, Ketohexokinase, SULFATE ION | | Authors: | Ebenhoch, R, Pautsch, A. | | Deposit date: | 2024-05-27 | | Release date: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (1.845 Å) | | Cite: | Discovery of BI-9787, a potent zwitterionic ketohexokinase inhibitor with oral bioavailability.
Bioorg.Med.Chem.Lett., 112, 2024
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9FHE
 | | hKHK-C in complex with BI-9787 (pH 5.5) | | Descriptor: | (2~{S})-3-[3-[[4-[bis(fluoranyl)methyl]-3-cyano-6-[(3~{S})-3-(dimethylamino)pyrrolidin-1-yl]pyridin-2-yl]amino]-4-methylsulfanyl-phenyl]-2-methyl-propanoic acid, Ketohexokinase | | Authors: | Ebenhoch, R, Pautsch, A. | | Deposit date: | 2024-05-27 | | Release date: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (2.313 Å) | | Cite: | Discovery of BI-9787, a potent zwitterionic ketohexokinase inhibitor with oral bioavailability.
Bioorg.Med.Chem.Lett., 112, 2024
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9FLB
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9FLC
 | | Crystal structure of haspin (GSG2) in complex with MU1668 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(1-methylpyrazol-3-yl)-3-pyridin-4-yl-thieno[3,2-b]pyridine, GLYCEROL, ... | | Authors: | Chaikuad, A, Paruch, K, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2024-06-04 | | Release date: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Crystal structure of haspin (GSG2) in complex with MU1668
To Be Published
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9FLO
 | | Crystal structure of human Haspin (GSG2) kinase bound to MU2181 | | Descriptor: | NICKEL (II) ION, Serine/threonine-protein kinase haspin, ~{N}-(1,4-dimethylpyrazol-3-yl)-3-(1,2-thiazol-5-yl)thieno[3,2-b]pyridin-5-amine | | Authors: | Kraemer, A, Paruch, K, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2024-06-05 | | Release date: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Crystal structure of human Haspin (GSG2) kinase bound to MU2181
To Be Published
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9FLQ
 | | Crystal structure of human Haspin (GSG2) kinase bound to MU1959 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, NICKEL (II) ION, ... | | Authors: | Kraemer, A, Paruch, K, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2024-06-05 | | Release date: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Crystal structure of human Haspin (GSG2) kinase bound to MU1959
To Be Published
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9FLT
 | | Crystal structure of human Haspin (GSG2) kinase bound to chemical probe MU1920 | | Descriptor: | NICKEL (II) ION, Serine/threonine-protein kinase haspin, ~{N}-(1,4-dimethylpyrazol-3-yl)-3-pyridin-4-yl-thieno[3,2-b]pyridin-5-amine | | Authors: | Kraemer, A, Paruch, K, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2024-06-05 | | Release date: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure of human Haspin (GSG2) kinase bound to chemical probe MU1920
To Be Published
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9FMD
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9FMM
 | | Structure of human ACE2 in complex with a fluorinated small molecule inhibitor | | Descriptor: | (2~{S})-2-[[(2~{S})-3-[3-[(3-chloranyl-5-fluoranyl-phenyl)methyl]imidazol-4-yl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-methyl-pentanoic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Benoit, R.B, Rodrigues, M.J, Wieser, M.M. | | Deposit date: | 2024-06-06 | | Release date: | 2024-07-17 | | Last modified: | 2024-08-14 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Development of radiofluorinated MLN-4760 derivatives for PET imaging of the SARS-CoV-2 entry receptor ACE2.
Eur J Nucl Med Mol Imaging, 2024
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9FOY
 | | Ternary complex of a Mycobacterium tuberculosis DNA gyrase core fusion with DNA and the inhibitor AMK32b | | Descriptor: | (1~{R})-2-[4-[[4-bromanyl-3,5-bis(fluoranyl)phenyl]methylamino]cyclohexyl]-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol, (1~{S})-2-[4-[[4-bromanyl-3,5-bis(fluoranyl)phenyl]methylamino]cyclohexyl]-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol, DNA (5'-D(*AP*GP*CP*CP*GP*TP*AP*G)-3'), ... | | Authors: | Kokot, M, Hrast, M, Feng, L, Mitchenall, L.A, Lawson, D.M, Maxwell, A, Minovski, N, Anderluh, M. | | Deposit date: | 2024-06-12 | | Release date: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Unraveling the Mycobacterium tuberculosis DNA gyrase-DNA-NBTI complex
To be published
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9FPZ
 | | Human NatA-MAP2 80S ribosome complex | | Descriptor: | 28S rRNA (300-MER, fragments), 5.8S rRNA (58-MER), ... | | Authors: | Klein, M.A, Wild, K, Sinning, I. | | Deposit date: | 2024-06-14 | | Release date: | 2024-07-03 | | Method: | ELECTRON MICROSCOPY (2.69 Å) | | Cite: | Multi-protein assemblies orchestrate enzymatic processing of the nascent chain on the 80S ribosome
To Be Published
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9FQ0
 | | Human NatA-NAC-MAP1 80S ribosome complex | | Descriptor: | 28S rRNA, 5.8S rRNA, 60S ribosomal protein L19, ... | | Authors: | Klein, M.A, Wild, K, Sinning, I. | | Deposit date: | 2024-06-14 | | Release date: | 2024-07-03 | | Last modified: | 2024-07-17 | | Method: | ELECTRON MICROSCOPY (4.67 Å) | | Cite: | Multi-protein assemblies orchestrate enzymatic processing of the nascent chain on the 80S ribosome
To Be Published
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9FQ9
 | | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the covalently bound inhibitor PSB-21110 (compound 29b in publication) | | Descriptor: | (5-chloranylpyridin-3-yl) 4-ethoxy-2-fluoranyl-benzoate, BROMIDE ION, Non-structural protein 11 | | Authors: | Strater, N, Claff, T, Sylvester, K, Oneto, A, Guetschow, M, Mueller, C.E. | | Deposit date: | 2024-06-19 | | Release date: | 2024-08-28 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Nonpeptidic Irreversible Inhibitors of SARS-CoV-2 Main Protease with Potent Antiviral Activity.
J.Med.Chem., 2024
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9FQA
 | | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the covalently bound inhibitor PSB-21101 (compound 30b in publication) | | Descriptor: | (5-chloranylpyridin-3-yl) 2-fluoranyl-4-phenylmethoxy-benzoate, BROMIDE ION, MAGNESIUM ION, ... | | Authors: | Strater, N, Claff, T, Sylvester, K, Oneto, A, Guetschow, M, Mueller, C.E. | | Deposit date: | 2024-06-14 | | Release date: | 2024-08-28 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Nonpeptidic Irreversible Inhibitors of SARS-CoV-2 Main Protease with Potent Antiviral Activity.
J.Med.Chem., 2024
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9FQH
 | | E3 ligase Cbl-b in complex with a triazolone core inhibitor (compound 1) | | Descriptor: | 8-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-[[(3~{S})-3-methylpiperidin-1-yl]methyl]-5-(trifluoromethyl)-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-9-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | | Authors: | Schimpl, M. | | Deposit date: | 2024-06-17 | | Release date: | 2024-07-31 | | Last modified: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (1.786 Å) | | Cite: | Accelerated Discovery of Carbamate Cbl-b Inhibitors Using Generative AI Models and Structure-Based Drug Design.
J.Med.Chem., 67, 2024
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9FQI
 | | E3 ligase Cbl-b in complex with a lactam scaffold inhibitor (compound 7) | | Descriptor: | 8-[3-[(4~{R})-4-methyl-2-oxidanylidene-piperidin-4-yl]phenyl]-3-[[(3~{S})-3-methylpiperidin-1-yl]methyl]-5-(trifluoromethyl)-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-9-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | | Authors: | Schimpl, M. | | Deposit date: | 2024-06-17 | | Release date: | 2024-07-31 | | Last modified: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (1.954 Å) | | Cite: | Accelerated Discovery of Carbamate Cbl-b Inhibitors Using Generative AI Models and Structure-Based Drug Design.
J.Med.Chem., 67, 2024
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9FQJ
 | | E3 ligase Cbl-b in complex with a carbamate scaffold inhibitor (compound 12) | | Descriptor: | 2-cyclopropyl-6-methyl-~{N}-[3-[(6~{S})-6-methyl-2-oxidanylidene-1,3-oxazinan-6-yl]phenyl]pyrimidine-4-carboxamide, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | | Authors: | Schimpl, M. | | Deposit date: | 2024-06-17 | | Release date: | 2024-07-31 | | Last modified: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (1.563 Å) | | Cite: | Accelerated Discovery of Carbamate Cbl-b Inhibitors Using Generative AI Models and Structure-Based Drug Design.
J.Med.Chem., 67, 2024
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9FR2
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9FST
 | | Yeast 20S proteasome with human beta1i (1-51) in complex with epoxyketone inhibitor LU-001i | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Maurits, E, Huber, E.M, Dekker, P.M, Wang, X, Heinemeyer, W, Florea, B.I, Groll, M, Overkleeft, H.S. | | Deposit date: | 2024-06-21 | | Release date: | 2024-07-17 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Structure-based design of peptide epoxyketones selectively targeting the three human immunoproteasome active sites
To Be Published
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9FSV
 | | Yeast 20S proteasome with human beta2i (1-53) in complex with epoxyketone inhibitor 42 | | Descriptor: | (2S)-N-[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2R,3S,6R,7S)-3-methanoyl-2,6-dimethyl-6,7-bis(oxidanyl)-1,4-oxazepan-7-yl]ethyl]amino]-3-(4-methoxyphenyl)-1-oxidanylidene-propan-2-yl]-2-(2-morpholin-4-ylethanoylamino)-4-oxidanyl-butanamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, ... | | Authors: | Maurits, E, Huber, E.M, Dekker, P.M, Wang, X, Heinemeyer, W, Florea, B.I, Groll, M, Overkleeft, H.S. | | Deposit date: | 2024-06-22 | | Release date: | 2024-07-17 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Structure-based design of peptide epoxyketones selectively targeting the three human immunoproteasome active sites
to be published
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9FT0
 | | Yeast 20S proteasome in complex with epoxyketone inhibitor 42 | | Descriptor: | (2S)-N-[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2R,3S,6R,7S)-3-methanoyl-2,6-dimethyl-6,7-bis(oxidanyl)-1,4-oxazepan-7-yl]ethyl]amino]-3-(4-methoxyphenyl)-1-oxidanylidene-propan-2-yl]-2-(2-morpholin-4-ylethanoylamino)-4-oxidanyl-butanamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, ... | | Authors: | Maurits, E, Huber, E.M, Dekker, P.M, Wang, X, Heinemeyer, W, Florea, B.I, Groll, M, Overkleeft, H.S. | | Deposit date: | 2024-06-23 | | Release date: | 2024-07-10 | | Last modified: | 2024-07-17 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Structure-based design of peptide epoxyketones selectively targeting the three human immunoproteasome active sites
to be published
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9FT1
 | | Yeast 20S proteasome in complex with epoxyketone inhibitor 13 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, MAGNESIUM ION, Probable proteasome subunit alpha type-7, ... | | Authors: | Maurits, E, Huber, E.M, Dekker, P.M, Wang, X, Heinemeyer, W, Florea, B.I, Groll, M, Overkleeft, H.S. | | Deposit date: | 2024-06-23 | | Release date: | 2024-07-10 | | Last modified: | 2024-07-17 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure-based design of peptide epoxyketones selectively targeting the three human immunoproteasome active sites
to be published
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9FWG
 | | LSD1/CoREST bound to bomedemstat | | Descriptor: | Bomedemstat FAD adduct, Lysine-specific histone demethylase 1A, REST corepressor 1 | | Authors: | Speranzini, V, Mattevi, A. | | Deposit date: | 2024-06-30 | | Release date: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Characterization of structural, biochemical, pharmacokinetic, and pharmacodynamic properties of the LSD1 inhibitor bomedemstat in preclinical models.
Prostate, 84, 2024
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