7QVK
 
 | | NM-02 in complex with HER2-ECD | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, NM-02, Receptor tyrosine-protein kinase erbB-2, ... | | Authors: | Cowan, R, Hall, G, Carr, M. | | Deposit date: | 2022-01-21 | | Release date: | 2023-02-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Co-crystallisation and humanisation of an anti-HER2 single-domain antibody as a theranostic tool.
Plos One, 18, 2023
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7QVJ
 | | ESTROGEN RECEPTOR ALPHA IN COMPLEX WITH COMPOUND 29 | | Descriptor: | 2,2-bis(fluoranyl)-3-[(1~{R},3~{R})-1-[6-fluoranyl-3-[2-(3-fluoranylpropylamino)ethoxy]-2-methyl-phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol, Estrogen receptor | | Authors: | Breed, J. | | Deposit date: | 2022-01-21 | | Release date: | 2023-02-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Discovery of a Potent and Orally Bioavailable Zwitterionic Series of Selective Estrogen Receptor Degrader-Antagonists.
J.Med.Chem., 66, 2023
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7QVL
 | | OESTROGEN RECEPTOR LIGAND BINDING DOMAIN IN COMPLEX WITH COMPOUND 38 | | Descriptor: | (2~{R})-3-[(1~{R},3~{R})-1-[5-fluoranyl-2-[2-(3-fluoranylpropylamino)ethoxy]-3-methyl-pyridin-4-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methyl-propanoic acid, Estrogen receptor | | Authors: | Breed, J. | | Deposit date: | 2022-01-21 | | Release date: | 2023-02-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of a Potent and Orally Bioavailable Zwitterionic Series of Selective Estrogen Receptor Degrader-Antagonists.
J.Med.Chem., 66, 2023
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7QWN
 | | Crystal structure of CYP125 from Mycobacterium tuberculosis in complex with an inhibitor | | Descriptor: | CHLORIDE ION, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION, ... | | Authors: | Snee, M, Katariya, M, Levy, C, Leys, D. | | Deposit date: | 2022-01-25 | | Release date: | 2023-02-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Structure Based Discovery of Inhibitors of CYP125 and CYP142 from Mycobacterium tuberculosis.
Chemistry, 29, 2023
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7QFV
 | | Crystal structure of KLK6 in complex with compound 17a | | Descriptor: | KLK6 Activity-Based Probe (Ahx-DPhe-Ser(Z)-Dht-Arg-DPP), Kallikrein-6 | | Authors: | Jagtap, P.K.A, Zhang, L, De Vita, E, Tate, E.W, Hennig, J. | | Deposit date: | 2021-12-06 | | Release date: | 2022-10-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | A KLK6 Activity-Based Probe Reveals a Role for KLK6 Activity in Pancreatic Cancer Cell Invasion.
J.Am.Chem.Soc., 144, 2022
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7QFT
 | | Crystal structure of KLK6 in complex with compound 16a | | Descriptor: | KLK6 Activity-Based Probe (Ahx-DPhe-Cha-Dht-Arg-DPP), Kallikrein-6 | | Authors: | Jagtap, P.K.A, Zhang, L, De Vita, E, Tate, E.W, Hennig, J. | | Deposit date: | 2021-12-06 | | Release date: | 2022-11-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | A KLK6 Activity-Based Probe Reveals a Role for KLK6 Activity in Pancreatic Cancer Cell Invasion.
J.Am.Chem.Soc., 144, 2022
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7RA8
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7RAL
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7RAS
 | | Structure of TRPV3 in complex with osthole | | Descriptor: | 7-methoxy-8-(3-methylbut-2-enyl)chromen-2-one, Transient receptor potential cation channel subfamily V member 3 | | Authors: | Neuberger, A, Nadezhdin, K.D, Sobolevsky, A.I. | | Deposit date: | 2021-07-02 | | Release date: | 2021-09-08 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (3.64 Å) | | Cite: | Structural mechanism of TRPV3 channel inhibition by the plant-derived coumarin osthole.
Embo Rep., 22, 2021
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7RL1
 | | AAVrh.10-7x capsid | | Descriptor: | Capsid protein VP1, DNA (5'-D(*CP*A)-3') | | Authors: | Mietzsch, M, McKenna, R. | | Deposit date: | 2021-07-23 | | Release date: | 2021-09-08 | | Last modified: | 2024-06-12 | | Method: | ELECTRON MICROSCOPY (2.71 Å) | | Cite: | Structural Study of Aavrh.10 Receptor and Antibody Interactions.
J.Virol., 95, 2021
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7RAU
 | | Structure of TRPV3 in complex with osthole | | Descriptor: | 7-methoxy-8-(3-methylbut-2-enyl)chromen-2-one, Transient receptor potential cation channel subfamily V member 3 | | Authors: | Neuberger, A, Nadezhdin, K.D, Sobolevsky, A.I. | | Deposit date: | 2021-07-02 | | Release date: | 2021-09-08 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (3.99 Å) | | Cite: | Structural mechanism of TRPV3 channel inhibition by the plant-derived coumarin osthole.
Embo Rep., 22, 2021
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7RFK
 | | CamA Adenine Methyltransferase Complexed to Cognate Substrate DNA and Inhibitor Sinefungin | | Descriptor: | 1,2-ETHANEDIOL, DNA Strand 1, DNA Strand 2, ... | | Authors: | Horton, J.R, Cheng, X, Zhou, J. | | Deposit date: | 2021-07-14 | | Release date: | 2021-09-15 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Repurposing epigenetic inhibitors to target the Clostridioides difficile- specific DNA adenine methyltransferase and sporulation regulator CamA.
Epigenetics, 17, 2022
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7RFM
 | | CamA Adenine Methyltransferase Complexed to Cognate Substrate DNA and Inhibitor EPZ004777 | | Descriptor: | 1,2-ETHANEDIOL, 7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5-deoxy-beta-D-ribofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine, DNA Strand 1, ... | | Authors: | Horton, J.R, Cheng, X, Zhou, J. | | Deposit date: | 2021-07-14 | | Release date: | 2021-09-15 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Repurposing epigenetic inhibitors to target the Clostridioides difficile- specific DNA adenine methyltransferase and sporulation regulator CamA.
Epigenetics, 17, 2022
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7RFL
 | | CamA Adenine Methyltransferase Complexed to Cognate Substrate DNA and Inhibitor SGC0946 | | Descriptor: | 1,2-ETHANEDIOL, 5-bromo-7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5-deoxy-beta-D-ribofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine, DNA Strand 1, ... | | Authors: | Horton, J.R, Cheng, X, Zhou, J. | | Deposit date: | 2021-07-14 | | Release date: | 2021-09-15 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Repurposing epigenetic inhibitors to target the Clostridioides difficile- specific DNA adenine methyltransferase and sporulation regulator CamA.
Epigenetics, 17, 2022
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7RTY
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7RFN
 | | CamA Adenine Methyltransferase Complexed to Cognate Substrate DNA and Inhibitor SGC8158 | | Descriptor: | 1,2-ETHANEDIOL, 5'-S-(4-{[(4'-chloro[1,1'-biphenyl]-3-yl)methyl]amino}butyl)-5'-thioadenosine, DNA Strand 1, ... | | Authors: | Horton, J.R, Cheng, X, Zhou, J. | | Deposit date: | 2021-07-14 | | Release date: | 2021-09-15 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Repurposing epigenetic inhibitors to target the Clostridioides difficile- specific DNA adenine methyltransferase and sporulation regulator CamA.
Epigenetics, 17, 2022
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7R60
 | | BTK in complex with 18A | | Descriptor: | 2-(4-phenoxyphenoxy)-5-[(3R)-1-(prop-2-enoyl)piperidin-3-yl]pyridine-3-carboxamide, Tyrosine-protein kinase BTK | | Authors: | Gardberg, A. | | Deposit date: | 2021-06-22 | | Release date: | 2021-10-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Discovery of Covalent Bruton's Tyrosine Kinase Inhibitors with Decreased CYP2C8 Inhibitory Activity.
Chemmedchem, 16, 2021
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7R61
 | | BTK in complex with 25A | | Descriptor: | 5-{(3S)-1-[(Z)-iminomethyl]piperidin-3-yl}-2-(4-phenoxyphenoxy)pyridine-3-carboxamide, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK | | Authors: | Gardberg, A. | | Deposit date: | 2021-06-22 | | Release date: | 2021-10-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Discovery of Covalent Bruton's Tyrosine Kinase Inhibitors with Decreased CYP2C8 Inhibitory Activity.
Chemmedchem, 16, 2021
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7RTB
 | | Peptide-19 bound to the Glucagon-Like Peptide-1 Receptor (GLP-1R) | | Descriptor: | Glucagon-like peptide 1 receptor, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | | Authors: | Johnson, R.M, Danev, R, Sexton, P.M, Wootten, D. | | Deposit date: | 2021-08-12 | | Release date: | 2021-10-06 | | Method: | ELECTRON MICROSCOPY (2.14 Å) | | Cite: | Cryo-EM structure of the dual incretin receptor agonist, peptide-19, in complex with the glucagon-like peptide-1 receptor.
Biochem.Biophys.Res.Commun., 578, 2021
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7RT1
 | | Crystal Structure of KRAS G12D with compound 15 (4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol) bound | | Descriptor: | 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | | Authors: | Gunn, R.J, Thomas, N.C, Xiaolun, W, Lawson, J.D, Marx, M.A. | | Deposit date: | 2021-08-12 | | Release date: | 2021-12-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | Identification of MRTX1133, a Noncovalent, Potent, and Selective KRAS G12D Inhibitor.
J.Med.Chem., 65, 2022
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7RT5
 | | Crystal structure of KRAS G12D with compound 36 (4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidine) bound | | Descriptor: | 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidine, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | | Authors: | Gunn, R.J, Thomas, N.C, Xiaolun, W, Lawson, J.D, Marx, M.A. | | Deposit date: | 2021-08-12 | | Release date: | 2021-12-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Identification of MRTX1133, a Noncovalent, Potent, and Selective KRAS G12D Inhibitor.
J.Med.Chem., 65, 2022
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7RT2
 | | Crystal Structure of KRAS G12D with compound 25 (4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol) bound | | Descriptor: | 1,2-ETHANEDIOL, 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol, GLYCEROL, ... | | Authors: | Gunn, R.J, Thomas, N.C, Xiaolun, W, Lawson, J.D, Marx, M.A. | | Deposit date: | 2021-08-12 | | Release date: | 2021-12-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Identification of MRTX1133, a Noncovalent, Potent, and Selective KRAS G12D Inhibitor.
J.Med.Chem., 65, 2022
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7RT4
 | | KRAS G12D in complex with Compound 5B (7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-4-(piperazin-1-yl)pyrido[4,3-d]pyrimidine) | | Descriptor: | 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-4-(piperazin-1-yl)pyrido[4,3-d]pyrimidine, GLYCEROL, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Gunn, R.J, Thomas, N.C, Xiaolun, W, Lawson, J.D, Marx, M.A. | | Deposit date: | 2021-08-12 | | Release date: | 2021-12-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Identification of MRTX1133, a Noncovalent, Potent, and Selective KRAS G12D Inhibitor.
J.Med.Chem., 65, 2022
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7RPZ
 | | KRAS G12D in complex with MRTX-1133 | | Descriptor: | 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | | Authors: | Gunn, R.J, Thomas, N.C, Xiaolun, W, Lawson, J.D, Marx, M.A. | | Deposit date: | 2021-08-05 | | Release date: | 2021-12-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Identification of MRTX1133, a Noncovalent, Potent, and Selective KRAS G12D Inhibitor.
J.Med.Chem., 65, 2022
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7RT3
 | | Crystal Structure of KRAS G12D with compound 24 (4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S,4S,7aR)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol) bound | | Descriptor: | 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S,4S,7aR)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | | Authors: | Gunn, R.J, Thomas, N.C, Xiaolun, W, Lawson, J.D, Marx, M.A. | | Deposit date: | 2021-08-12 | | Release date: | 2021-12-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Identification of MRTX1133, a Noncovalent, Potent, and Selective KRAS G12D Inhibitor.
J.Med.Chem., 65, 2022
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