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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7RND
 | | Crystal structure of caspase-3 with inhibitor Ac-VDPVD-CHO | | Descriptor: | Ac-VDPVD-CHO, Caspase-3 subunit p12, Caspase-3 subunit p17 | | Authors: | McCue, W, Finzel, B.C. | | Deposit date: | 2021-07-29 | | Release date: | 2022-01-05 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structure-Based Design and Biological Evaluation of Novel Caspase-2 Inhibitors Based on the Peptide AcVDVAD-CHO and the Caspase-2-Mediated Tau Cleavage Sequence YKPVD314.
Acs Pharmacol Transl Sci, 5, 2022
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7RN8
 | | Crystal structure of caspase-3 with inhibitor Ac-VD(Orn)VD-CHO | | Descriptor: | Ac-VD(Orn)VD-CHO, Caspase-3 subunit p12, Caspase-3 subunit p17 | | Authors: | McCue, W, Finzel, B.C. | | Deposit date: | 2021-07-29 | | Release date: | 2022-01-05 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Structure-Based Design and Biological Evaluation of Novel Caspase-2 Inhibitors Based on the Peptide AcVDVAD-CHO and the Caspase-2-Mediated Tau Cleavage Sequence YKPVD314.
Acs Pharmacol Transl Sci, 5, 2022
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7RNE
 | | Crystal structure of caspase-3 with inhibitor Ac-YKPVD-CHO | | Descriptor: | Ac-YKPVD-CHO, Caspase-3 subunit p12, Caspase-3 subunit p17 | | Authors: | McCue, W, Finzel, B.C. | | Deposit date: | 2021-07-29 | | Release date: | 2022-01-05 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.73 Å) | | Cite: | Structure-Based Design and Biological Evaluation of Novel Caspase-2 Inhibitors Based on the Peptide AcVDVAD-CHO and the Caspase-2-Mediated Tau Cleavage Sequence YKPVD314.
Acs Pharmacol Transl Sci, 5, 2022
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7RM9
 | | Human Malate Dehydrogenase I (MDHI) | | Descriptor: | MALONATE ION, Malate dehydrogenase, cytoplasmic | | Authors: | McCue, W, Finzel, B.C. | | Deposit date: | 2021-07-27 | | Release date: | 2022-01-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structural Characterization of the Human Cytosolic Malate Dehydrogenase I.
Acs Omega, 7, 2022
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7RN7
 | | Crystal structure of caspase-3 with inhibitor Ac-VD(Aly)VD-CHO | | Descriptor: | Ac-VD(Aly)VD-CHO, Caspase-3 subunit p12, Caspase-3 subunit p17 | | Authors: | McCue, W, Finzel, B.C. | | Deposit date: | 2021-07-29 | | Release date: | 2022-01-05 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure-Based Design and Biological Evaluation of Novel Caspase-2 Inhibitors Based on the Peptide AcVDVAD-CHO and the Caspase-2-Mediated Tau Cleavage Sequence YKPVD314.
Acs Pharmacol Transl Sci, 5, 2022
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7RNB
 | | Crystal structure of caspase-3 with inhibitor Ac-VDRVD-CHO | | Descriptor: | Ac-VDRVD-CHO, Caspase-3 subunit p12, Caspase-3 subunit p17 | | Authors: | McCue, W, Finzel, B.C. | | Deposit date: | 2021-07-29 | | Release date: | 2022-01-05 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structure-Based Design and Biological Evaluation of Novel Caspase-2 Inhibitors Based on the Peptide AcVDVAD-CHO and the Caspase-2-Mediated Tau Cleavage Sequence YKPVD314.
Acs Pharmacol Transl Sci, 5, 2022
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7RN9
 | | Crystal structure of caspase-3 with inhibitor Ac-VDFVD-CHO | | Descriptor: | Ac-VDFVD-CHO, Caspase-3 subunit p12, Caspase-3 subunit p17 | | Authors: | McCue, W, Finzel, B.C. | | Deposit date: | 2021-07-29 | | Release date: | 2022-01-05 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Structure-Based Design and Biological Evaluation of Novel Caspase-2 Inhibitors Based on the Peptide AcVDVAD-CHO and the Caspase-2-Mediated Tau Cleavage Sequence YKPVD314.
Acs Pharmacol Transl Sci, 5, 2022
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7RNF
 | | Crystal structure of caspase-3 with inhibitor Ac-VDKVD-CHO | | Descriptor: | Ac-VDKVD-CHO, Caspase-3 subunit p12, Caspase-3 subunit p17 | | Authors: | McCue, W, Finzel, B.C. | | Deposit date: | 2021-07-29 | | Release date: | 2022-01-05 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Structure-Based Design and Biological Evaluation of Novel Caspase-2 Inhibitors Based on the Peptide AcVDVAD-CHO and the Caspase-2-Mediated Tau Cleavage Sequence YKPVD314.
Acs Pharmacol Transl Sci, 5, 2022
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7ZSD
 | | cryo-EM structure of omicron spike in complex with de novo designed binder, local | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, de novo designed binder | | Authors: | Pablo, G, Sarah, W, Alexandra, V.H, Anthony, M, Andreas, S, Zander, H, Dongchun, N, Shuguang, T, Freyr, S, Casper, G, Priscilla, T, Alexandra, T, Stephane, R, Sandrine, G, Jane, M, Aaron, P, Zepeng, X, Yan, C, Pu, H, George, G, Elisa, O, Beat, F, Didier, T, Henning, S, Michael, B, Bruno, E.C. | | Deposit date: | 2022-05-06 | | Release date: | 2023-03-01 | | Last modified: | 2023-05-24 | | Method: | ELECTRON MICROSCOPY (3.29 Å) | | Cite: | De novo design of protein interactions with learned surface fingerprints.
Nature, 617, 2023
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7ZSS
 | | cryo-EM structure of D614 spike in complex with de novo designed binder | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, ... | | Authors: | Pablo, G, Sarah, W, Alexandra, V.H, Anthony, M, Andreas, S, Zander, H, Dongchun, N, Shuguang, T, Freyr, S, Casper, G, Priscilla, T, Alexandra, T, Stephane, R, Sandrine, G, Jane, M, Aaron, P, Zepeng, X, Yan, C, Pu, H, George, G, Elisa, O, Beat, F, Didier, T, Henning, S, Michael, B, Bruno, E.C. | | Deposit date: | 2022-05-08 | | Release date: | 2023-03-01 | | Last modified: | 2023-05-24 | | Method: | ELECTRON MICROSCOPY (2.63 Å) | | Cite: | De novo design of protein interactions with learned surface fingerprints.
Nature, 617, 2023
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7ZRV
 | | cryo-EM structure of omicron spike in complex with de novo designed binder, full map | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein,Envelope glycoprotein, ... | | Authors: | Pablo, G, Sarah, W, Alexandra, V.H, Anthony, M, Andreas, S, Zander, H, Dongchun, N, Shuguang, T, Freyr, S, Casper, G, Priscilla, T, Alexandra, T, Stephane, R, Sandrine, G, Jane, M, Aaron, P, Zepeng, X, Yan, C, Pu, H, George, G, Elisa, O, Beat, F, Didier, T, Henning, S, Michael, B, Bruno, E.C. | | Deposit date: | 2022-05-05 | | Release date: | 2023-03-08 | | Last modified: | 2023-05-24 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | De novo design of protein interactions with learned surface fingerprints.
Nature, 617, 2023
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6FKX
 | | Crystal structure of an acetyl xylan esterase from a desert metagenome | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Acetyl xylan esterase, FORMIC ACID, ... | | Authors: | Adesioye, F.A, Makhalanyane, T.P, Vikram, S, Sewell, B.T, Schubert, W, Cowan, D.A. | | Deposit date: | 2018-01-24 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Structural Characterization and Directed Evolution of a Novel Acetyl Xylan Esterase Reveals Thermostability Determinants of the Carbohydrate Esterase 7 Family.
Appl. Environ. Microbiol., 84, 2018
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7RBY
 | | Crystal structure of Nanobody nb112 and SARS-CoV-2 RBD | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Ilama-isolated nanobody NIH-CoV nb-112 specific to SARS-CoV-2 RBD, MAGNESIUM ION, ... | | Authors: | Chen, Y, Tolbert, W, Pazgier, M. | | Deposit date: | 2021-07-06 | | Release date: | 2022-03-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.82 Å) | | Cite: | Nebulized delivery of a broadly neutralizing SARS-CoV-2 RBD-specific nanobody prevents clinical, virological, and pathological disease in a Syrian hamster model of COVID-19.
Mabs, 14
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7RNA
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7RNG
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7R1C
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7R35
 | | Difference-refined structure of fatty acid photodecarboxylase 300 ns following 400-nm laser irradiation of the dark-state determined by SFX | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Fatty acid photodecarboxylase, chloroplastic, ... | | Authors: | Hadjidemetriou, K, Coquelle, N, Barends, T.R.M, De Zitter, E, Schlichting, I, Colletier, J.P, Weik, W. | | Deposit date: | 2022-02-06 | | Release date: | 2022-09-14 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Time-resolved serial femtosecond crystallography on fatty-acid photodecarboxylase: lessons learned.
Acta Crystallogr D Struct Biol, 78, 2022
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7RSM
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7RAT
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6H5L
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6SY1
 | | Crystal structure of the human 2-oxoadipate dehydrogenase DHTKD1 (E1) | | Descriptor: | MAGNESIUM ION, Probable 2-oxoglutarate dehydrogenase E1 component DHKTD1, mitochondrial, ... | | Authors: | Bezerra, G.A, Foster, W, Shrestha, L, Pena, I.A, Coker, J, Kolker, S, Nicola, B.B, von Delft, F, Edwards, A, Arrowsmith, C, Bountra, C, Yue, W.W, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-09-26 | | Release date: | 2020-06-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Crystal structure and interaction studies of human DHTKD1 provide insight into a mitochondrial megacomplex in lysine catabolism.
Iucrj, 7, 2020
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6T3L
 | | PAS-GAF fragment from Deinococcus radiodurans phytochrome in dark state | | Descriptor: | 3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-1-ium -2-ylidene]methyl]-5-[(Z)-[(3E)-3-ethylidene-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3- yl]propanoic acid, Bacteriophytochrome | | Authors: | Claesson, E, Takala, H, Yuan Wahlgren, W, Pandey, S, Schmidt, M, Westenhoff, S. | | Deposit date: | 2019-10-11 | | Release date: | 2020-04-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | The primary structural photoresponse of phytochrome proteins captured by a femtosecond X-ray laser.
Elife, 9, 2020
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6T3U
 | | PAS-GAF fragment from Deinococcus radiodurans phytochrome 1ps after photoexcitation | | Descriptor: | 3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-1-ium -2-ylidene]methyl]-5-[(Z)-[(3E)-3-ethylidene-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3- yl]propanoic acid, Bacteriophytochrome | | Authors: | Claesson, E, Takala, H, Yuan Wahlgren, W, Pandey, S, Schmidt, M, Westenhoff, S. | | Deposit date: | 2019-10-11 | | Release date: | 2020-04-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | The primary structural photoresponse of phytochrome proteins captured by a femtosecond X-ray laser.
Elife, 9, 2020
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