7V5U
 
 | | The 0.92 angstrom X-ray structure of the human heart fatty acid-binding protein complexed with 2-cyclohexadecylacetic acid (CYC16AA) | | Descriptor: | 2-cyclohexadecylethanoic acid, Fatty acid-binding protein, heart, ... | | Authors: | Sugiyama, S, Kakinouchi, K, Matsuoka, S, Tsuchikawa, H, Sonoyama, M, Inoue, Y, Hayashi, F, Murata, M. | | Deposit date: | 2021-08-18 | | Release date: | 2022-08-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (0.92 Å) | | Cite: | The 0.92 angstrom X-ray structure of the human heart fatty acid-binding protein complexed with 2-cyclohexadecylacetic acid (CYC16AA)
To Be Published
|
|
7PHX
 | | Tsetse thrombin inhibitor in complex with human alpha-thrombin - acid-stable sulfotyrosine analogue | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, SODIUM ION, Thrombin heavy chain, ... | | Authors: | Pereira, P.J.B, Ripoll-Rozada, J, Calisto, B.M. | | Deposit date: | 2021-08-18 | | Release date: | 2021-10-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Synthesis and evaluation of peptidic thrombin inhibitors bearing acid-stable sulfotyrosine analogues.
Chem.Commun.(Camb.), 57, 2021
|
|
7V5Q
 | | The dimeric structure of G80A/H81A/L137E myoglobin | | Descriptor: | Myoglobin, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Xie, C, Komori, H, Hirota, S. | | Deposit date: | 2021-08-17 | | Release date: | 2022-06-29 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Experimental and theoretical study on converting myoglobin into a stable domain-swapped dimer by utilizing a tight hydrogen bond network at the hinge region.
Rsc Adv, 11, 2021
|
|
7V5R
 | | The dimeric structure of G80A/H81A/L137D myoglobin | | Descriptor: | Myoglobin, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Xie, C, Komori, H, Hirota, S. | | Deposit date: | 2021-08-17 | | Release date: | 2022-06-29 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Experimental and theoretical study on converting myoglobin into a stable domain-swapped dimer by utilizing a tight hydrogen bond network at the hinge region.
Rsc Adv, 11, 2021
|
|
7V5P
 | | The dimeric structure of G80A/H81A myoglobin | | Descriptor: | Myoglobin, OXYGEN ATOM, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Xie, C, Nagao, S, Shibata, N, Higuchi, Y, Hirota, S. | | Deposit date: | 2021-08-17 | | Release date: | 2022-06-29 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Experimental and theoretical study on converting myoglobin into a stable domain-swapped dimer by utilizing a tight hydrogen bond network at the hinge region.
Rsc Adv, 11, 2021
|
|
7V5C
 | | Cryo-EM structure of the mouse ABCB9 (ADP.BeF3-bound) | | Descriptor: | ABC-type oligopeptide transporter ABCB9, ADENOSINE-5'-DIPHOSPHATE, BERYLLIUM TRIFLUORIDE ION, ... | | Authors: | Park, J.G, Kim, S, Jang, E, Choi, S.H, Han, H, Kim, J.W, Ju, S, Min, D.S, Jin, M.S. | | Deposit date: | 2021-08-17 | | Release date: | 2022-10-19 | | Last modified: | 2024-06-12 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | The lysosomal transporter TAPL has a dual role as peptide translocator and phosphatidylserine floppase.
Nat Commun, 13, 2022
|
|
7V5D
 | | Cryo-EM structure of the mouse ABCB9 (PG-bound) | | Descriptor: | (1S)-2-{[{[(2R)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL STEARATE, ABC-type oligopeptide transporter ABCB9 | | Authors: | Park, J.G, Kim, S, Jang, E, Choi, S.H, Han, H, Ju, S, Kim, J.W, Min, D.S, Jin, M.S. | | Deposit date: | 2021-08-17 | | Release date: | 2022-10-19 | | Last modified: | 2024-06-12 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | The lysosomal transporter TAPL has a dual role as peptide translocator and phosphatidylserine floppase.
Nat Commun, 13, 2022
|
|
7RU0
 | | SthK R120A Open State 1 | | Descriptor: | ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, SthK | | Authors: | Gao, X, Nimigean, C, Schmidpeter, P. | | Deposit date: | 2021-08-16 | | Release date: | 2022-11-23 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (4.3 Å) | | Cite: | Gating intermediates reveal inhibitory role of the voltage sensor in a cyclic nucleotide-modulated ion channel.
Nat Commun, 13, 2022
|
|
7PH1
 | | Trypsin in complex with BPTI mutant (2S)-2-amino-4-monofluorobutanoic acid | | Descriptor: | CALCIUM ION, Cationic trypsin, GLYCEROL, ... | | Authors: | Dimos, N, Leppkes, J, Koksch, B, Loll, B. | | Deposit date: | 2021-08-16 | | Release date: | 2022-03-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | Water Network in the Binding Pocket of Fluorinated BPTI-Trypsin Complexes─Insights from Simulation and Experiment.
J.Phys.Chem.B, 126, 2022
|
|
7PHA
 | | 70S ribosome with EF-Tu-tRNA and P-site tRNA in chloramphenicol-treated Mycoplasma pneumoniae cells | | Descriptor: | 16S ribosomal RNA, 23S ribosomal RNA, 30S ribosomal protein S10, ... | | Authors: | Xue, L, Lenz, S, Rappsilber, J, Mahamid, J. | | Deposit date: | 2021-08-16 | | Release date: | 2022-05-25 | | Last modified: | 2022-10-19 | | Method: | ELECTRON MICROSCOPY (8.5 Å) | | Cite: | Visualizing translation dynamics at atomic detail inside a bacterial cell.
Nature, 610, 2022
|
|
7PH3
 | | AMP-PNP bound nanodisc reconstituted MsbA with nanobodies, spin-labeled at position A60C | | Descriptor: | (1~{R},4~{R},11~{S},14~{S},19~{Z})-19-[2-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]ethylimino]-7,8,17,18-tetraoxa-1,4,11,14-tetrazatricyclo[12.6.2.2^{4,11}]tetracosane-6,9,16-trione, 1,2-Distearoyl-sn-glycerophosphoethanolamine, ATP-dependent lipid A-core flippase, ... | | Authors: | Parey, K, Januliene, D, Galazzo, L, Meier, G, Vecchis, D, Striednig, B, Hilbi, H, Schaefer, L.V, Kuprov, I, Bordignon, E, Seeger, M.A, Moeller, A. | | Deposit date: | 2021-08-16 | | Release date: | 2022-08-24 | | Last modified: | 2022-10-26 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | The ABC transporter MsbA adopts the wide inward-open conformation in E. coli cells.
Sci Adv, 8, 2022
|
|
7PH7
 | | Nanodisc reconstituted MsbA in complex with nanobodies, spin-labeled at position T68C | | Descriptor: | (1~{R},4~{R},11~{S},14~{S},19~{Z})-19-[2-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]ethylimino]-7,8,17,18-tetraoxa-1,4,11,14-tetrazatricyclo[12.6.2.2^{4,11}]tetracosane-6,9,16-trione, (2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-4-[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(1~{S})-1,2-bis(oxidanyl)ethyl]-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-[(1~{S})-1,2-bis(oxidanyl)ethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]oxy-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-4-[(3~{R})-3-nonanoyloxytetradecanoyl]oxy-5-[[(3~{R})-3-octanoyloxytetradecanoyl]amino]-6-[[(2~{R},3~{S},4~{S},5~{S},6~{R})-3-oxidanyl-5-[[(3~{R})-3-oxidanylnonanoyl]amino]-4-[(3~{R})-3-oxidanyltetradecanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-3-phosphonooxy-oxan-2-yl]methoxy]-5-oxidanyl-oxane-2-carboxylic acid, ATP-binding transport protein multicopy suppressor of htrB, ... | | Authors: | Parey, K, Januliene, D, Galazzo, L, Meier, G, Vecchis, D, Striednig, B, Hilbi, H, Schaefer, L.V, Kuprov, I, Bordignon, E, Seeger, M.A, Moeller, A. | | Deposit date: | 2021-08-16 | | Release date: | 2022-08-24 | | Last modified: | 2022-10-26 | | Method: | ELECTRON MICROSCOPY (4.1 Å) | | Cite: | The ABC transporter MsbA adopts the wide inward-open conformation in E. coli cells.
Sci Adv, 8, 2022
|
|
7PH2
 | | Nanodisc reconstituted MsbA in complex with nanobodies, spin-labeled at position A60C | | Descriptor: | (1~{R},4~{R},11~{S},14~{S},19~{Z})-19-[2-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]ethylimino]-7,8,17,18-tetraoxa-1,4,11,14-tetrazatricyclo[12.6.2.2^{4,11}]tetracosane-6,9,16-trione, (2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-4-[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(1~{S})-1,2-bis(oxidanyl)ethyl]-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-[(1~{S})-1,2-bis(oxidanyl)ethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]oxy-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-4-[(3~{R})-3-nonanoyloxytetradecanoyl]oxy-5-[[(3~{R})-3-octanoyloxytetradecanoyl]amino]-6-[[(2~{R},3~{S},4~{S},5~{S},6~{R})-3-oxidanyl-5-[[(3~{R})-3-oxidanylnonanoyl]amino]-4-[(3~{R})-3-oxidanyltetradecanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-3-phosphonooxy-oxan-2-yl]methoxy]-5-oxidanyl-oxane-2-carboxylic acid, ATP-dependent lipid A-core flippase, ... | | Authors: | Januliene, D, Parey, K, Galazzo, L, Meier, G, Vecchis, D, Striednig, B, Hilbi, H, Schaefer, L.V, Kuprov, I, Bordignon, E, Seeger, M.A, Moeller, A. | | Deposit date: | 2021-08-16 | | Release date: | 2022-08-24 | | Last modified: | 2022-10-26 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | The ABC transporter MsbA adopts the wide inward-open conformation in E. coli cells.
Sci Adv, 8, 2022
|
|
7PH4
 | | AMP-PNP bound nanodisc reconstituted MsbA with nanobodies, spin-labeled at position T68C | | Descriptor: | (1~{R},4~{R},11~{S},14~{S},19~{Z})-19-[2-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]ethylimino]-7,8,17,18-tetraoxa-1,4,11,14-tetrazatricyclo[12.6.2.2^{4,11}]tetracosane-6,9,16-trione, ATP-dependent lipid A-core flippase, DODECYL-BETA-D-MALTOSIDE, ... | | Authors: | Parey, K, Januliene, D, Galazzo, L, Meier, G, Vecchis, D, Striednig, B, Hilbi, H, Schaefer, L.V, Kuprov, I, Bordignon, E, Seeger, M.A, Moeller, A. | | Deposit date: | 2021-08-16 | | Release date: | 2022-08-24 | | Last modified: | 2022-10-26 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | The ABC transporter MsbA adopts the wide inward-open conformation in E. coli cells.
Sci Adv, 8, 2022
|
|
7RTF
 | | SthK R120A Closed State | | Descriptor: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, SthK | | Authors: | Gao, X, Nimigean, C. | | Deposit date: | 2021-08-13 | | Release date: | 2022-11-23 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Gating intermediates reveal inhibitory role of the voltage sensor in a cyclic nucleotide-modulated ion channel.
Nat Commun, 13, 2022
|
|
7RTJ
 | | SthK Y26F Activated State | | Descriptor: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, SthK | | Authors: | Gao, X, Nimigean, C. | | Deposit date: | 2021-08-13 | | Release date: | 2022-11-23 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Gating intermediates reveal inhibitory role of the voltage sensor in a cyclic nucleotide-modulated ion channel.
Nat Commun, 13, 2022
|
|
7RTQ
 | | Sterol 14alpha demethylase (CYP51) from Naegleria fowleri in complex with an inhibitor R)-N-(1-(3,4'-difluorobiphenyl-4-yl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide | | Descriptor: | N-[(1R)-2-(1H-imidazol-1-yl)-1-(3,4',5-trifluoro[1,1'-biphenyl]-4-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide, PROTOPORPHYRIN IX CONTAINING FE, Protein CYP51 | | Authors: | Lepesheva, G.I, Hargrove, T.Y, Wawrzak, Z. | | Deposit date: | 2021-08-13 | | Release date: | 2021-11-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Relaxed Substrate Requirements of Sterol 14 alpha-Demethylase from Naegleria fowleri Are Accompanied by Resistance to Inhibition.
J.Med.Chem., 64, 2021
|
|
7PG5
 | | Crystal Structure of PI3Kalpha | | Descriptor: | GLYCEROL, PHOSPHATE ION, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | | Authors: | Gong, G, Pinotsis, N, Williams, R.L, Vanhaesebroeck, B. | | Deposit date: | 2021-08-13 | | Release date: | 2022-08-24 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.20029068 Å) | | Cite: | A small-molecule PI3K alpha activator for cardioprotection and neuroregeneration.
Nature, 618, 2023
|
|
7PG6
 | | Crystal Structure of PI3Kalpha in complex with the inhibitor NVP-BYL719 | | Descriptor: | (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, ... | | Authors: | Gong, G, Pinotsis, N, Williams, R.L, Vanhaesebroeck, B. | | Deposit date: | 2021-08-13 | | Release date: | 2022-08-24 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.49943733 Å) | | Cite: | A small-molecule PI3K alpha activator for cardioprotection and neuroregeneration.
Nature, 618, 2023
|
|
7V3Z
 | | Structure of cannabinoid receptor type 1(CB1) | | Descriptor: | 2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)phenol, CHOLESTEROL, FLAVIN MONONUCLEOTIDE, ... | | Authors: | Liu, Z.J, Shen, L, Hua, T, Yao, D.Q, Wu, L.J. | | Deposit date: | 2021-08-12 | | Release date: | 2021-11-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.29 Å) | | Cite: | A Genetically Encoded F-19 NMR Probe Reveals the Allosteric Modulation Mechanism of Cannabinoid Receptor 1.
J.Am.Chem.Soc., 143, 2021
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
