6XN1
 
 | | Crystal structure of the GH43_1 enzyme from Xanthomonas citri complexed with xylose | | Descriptor: | CALCIUM ION, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Morais, M.A.B, Tonoli, C.C.C, Santos, C.R, Murakami, M.T. | | Deposit date: | 2020-07-02 | | Release date: | 2020-12-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Two distinct catalytic pathways for GH43 xylanolytic enzymes unveiled by X-ray and QM/MM simulations.
Nat Commun, 12, 2021
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1G7G
 | | HUMAN PTP1B CATALYTIC DOMAIN COMPLEXES WITH PNU179326 | | Descriptor: | 2-(CARBOXYMETHOXY)-5-[(2S)-2-({(2S)-2-[(3-CARBOXYPROPANOYL)AMINO] -3-PHENYLPROPANOYL}AMINO)-3-OXO-3-(PENTYLAMINO)PROPYL]BENZOIC ACID, PROTEIN-TYROSINE PHOSPHATASE, NON-RECEPTOR TYPE 1 | | Authors: | Bleasdale, J.E, Ogg, D, Larsen, S.D. | | Deposit date: | 2000-11-10 | | Release date: | 2001-06-06 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Small molecule peptidomimetics containing a novel phosphotyrosine bioisostere inhibit protein tyrosine phosphatase 1B and augment insulin action.
Biochemistry, 40, 2001
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8UUO
 | | Prototypic SARS-CoV-2 spike (containing V417) in the open conformation | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, alpha-D-mannopyranose, ... | | Authors: | Geng, Q, Liu, B, Li, F. | | Deposit date: | 2023-11-01 | | Release date: | 2023-11-29 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Lys417 acts as a molecular switch that regulates the conformation of SARS-CoV-2 spike protein.
Elife, 12, 2023
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8UUM
 | | Prototypic SARS-CoV-2 spike (containing K417) in the open conformation | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, alpha-D-mannopyranose, ... | | Authors: | Geng, Q, Liu, B, Li, F. | | Deposit date: | 2023-11-01 | | Release date: | 2023-11-29 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Lys417 acts as a molecular switch that regulates the conformation of SARS-CoV-2 spike protein.
Elife, 12, 2023
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8UUN
 | | Prototypic SARS-CoV-2 spike (containing V417) in the closed conformation | | 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: | Geng, Q, Liu, B, Li, F. | | Deposit date: | 2023-11-01 | | Release date: | 2023-11-29 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Lys417 acts as a molecular switch that regulates the conformation of SARS-CoV-2 spike protein.
Elife, 12, 2023
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8UUL
 | | Prototypic SARS-CoV-2 spike (containing K417) in the closed conformation | | 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: | Geng, Q, Liu, B, Li, F. | | Deposit date: | 2023-11-01 | | Release date: | 2023-11-29 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Lys417 acts as a molecular switch that regulates the conformation of SARS-CoV-2 spike protein.
Elife, 12, 2023
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1YPI
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4NKQ
 | | Structure of a Cytokine Receptor Complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Cytokine receptor common subunit beta, Granulocyte-macrophage colony-stimulating factor, ... | | Authors: | Parker, M.W, Broughton, S.E. | | Deposit date: | 2013-11-13 | | Release date: | 2015-09-23 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (3.301 Å) | | Cite: | Conformational Changes in the GM-CSF Receptor Suggest a Molecular Mechanism for Affinity Conversion and Receptor Signaling.
Structure, 24, 2016
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6ZTB
 | | Crystal Structure of human P-Cadherin EC1_EC2 | | Descriptor: | CALCIUM ION, Cadherin-3, SODIUM ION | | Authors: | Rondeau, J.M, Lehmann, S. | | Deposit date: | 2020-07-17 | | Release date: | 2021-05-05 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | PCA062, a P-cadherin Targeting Antibody-Drug Conjugate, Displays Potent Antitumor Activity Against P-cadherin-expressing Malignancies.
Mol.Cancer Ther., 20, 2021
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6ZTR
 | | Crystal Structure of the anti-human P-Cadherin Fab CQY684 in complex with human P-Cadherin(108-324) | | Descriptor: | CALCIUM ION, CQY684 Fab heavy-chain, CQY684 Fab light-chain, ... | | Authors: | Rondeau, J.M, Lehmann, S. | | Deposit date: | 2020-07-20 | | Release date: | 2021-05-05 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | PCA062, a P-cadherin Targeting Antibody-Drug Conjugate, Displays Potent Antitumor Activity Against P-cadherin-expressing Malignancies.
Mol.Cancer Ther., 20, 2021
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6ZTF
 | | Crystal Structure of the anti-human P-Cadherin Fab CQY684 | | Descriptor: | CQY684 Fab heavy-chain, CQY684 Fab light-chain | | Authors: | Rondeau, J.M, Lehmann, S. | | Deposit date: | 2020-07-20 | | Release date: | 2021-05-05 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | PCA062, a P-cadherin Targeting Antibody-Drug Conjugate, Displays Potent Antitumor Activity Against P-cadherin-expressing Malignancies.
Mol.Cancer Ther., 20, 2021
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7CWS
 | | SARS-CoV-2 Spike Proteins Trimer in Complex with FC05 and H014 Fabs Cocktail | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy Chain of FC05 Fab, ... | | Authors: | Wang, L, Wang, X. | | Deposit date: | 2020-08-31 | | Release date: | 2020-12-16 | | Last modified: | 2021-01-13 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Structure-based development of human antibody cocktails against SARS-CoV-2.
Cell Res., 31, 2021
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7CWU
 | | SARS-CoV-2 spike proteins trimer in complex with P17 and FC05 Fabs cocktail | | 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: | Wang, X, Wang, N. | | Deposit date: | 2020-08-31 | | Release date: | 2020-12-16 | | Last modified: | 2021-01-13 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Structure-based development of human antibody cocktails against SARS-CoV-2.
Cell Res., 31, 2021
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7CWT
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6G81
 | | Solution structure of the Ni metallochaperone HypA from Helicobacter pylori | | Descriptor: | Hydrogenase maturation factor HypA, ZINC ION | | Authors: | Spronk, C.A.E.M, Zerko, S, Gorka, M, Kozminski, W, Bardiaux, B, Zambelli, B, Musiani, F, Piccioli, M, Hu, H, Maroney, M, Ciurli, S. | | Deposit date: | 2018-04-07 | | Release date: | 2018-10-10 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | Structure and dynamics of Helicobacter pylori nickel-chaperone HypA: an integrated approach using NMR spectroscopy, functional assays and computational tools.
J. Biol. Inorg. Chem., 23, 2018
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7D4G
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6GY3
 | | Crystal Structure of C. glutamicum AmtR bound to glnA operator DNA | | Descriptor: | AmtR protein, DNA (5'-D(*GP*TP*CP*TP*AP*TP*AP*GP*AP*TP*CP*GP*AP*TP*AP*GP*AP*C)-3'), DNA (5'-D(*GP*TP*CP*TP*AP*TP*CP*GP*AP*TP*CP*TP*AP*TP*AP*GP*AP*C)-3') | | Authors: | Sevvana, M, Muller, Y.A. | | Deposit date: | 2018-06-28 | | Release date: | 2019-07-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | The role of DNA flexibility in transcription regulator AmtR-DNA interaction
To be published
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7DX4
 | | The structure of FC08 Fab-hA.CE2-RBD complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme 2, Heavy chain of FC08 Fab, ... | | Authors: | Cao, L, Wang, X. | | Deposit date: | 2021-01-18 | | Release date: | 2021-04-21 | | Last modified: | 2022-02-23 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | A proof of concept for neutralizing antibody-guided vaccine design against SARS-CoV-2.
Natl Sci Rev, 8, 2021
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7EHJ
 | | human MTHFD2 in complex with compound 21, cofactor and phosphate. | | Descriptor: | (2S)-2-[[4-[(4-azanyl-6-oxidanyl-pyrimidin-5-yl)carbamoylamino]phenyl]carbonylamino]pentanedioic acid, Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial, ... | | Authors: | Lee, L.C, Peng, Y.H, Wu, S.Y. | | Deposit date: | 2021-03-29 | | Release date: | 2021-08-11 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Xanthine Derivatives Reveal an Allosteric Binding Site in Methylenetetrahydrofolate Dehydrogenase 2 (MTHFD2).
J.Med.Chem., 64, 2021
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7EHN
 | | Human MTHFD2 in complex with compound 21 and 9 | | Descriptor: | (2S)-2-[[4-[(4-azanyl-6-oxidanyl-pyrimidin-5-yl)carbamoylamino]phenyl]carbonylamino]pentanedioic acid, 3-[4-[[1-[(4-chloranyl-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-bis(oxidanylidene)purin-8-yl]amino]-6-methyl-pyrimidin-2-yl]propanoic acid, Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, ... | | Authors: | Lee, L.C, Peng, Y.H, Wu, S.Y. | | Deposit date: | 2021-03-30 | | Release date: | 2021-08-11 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Xanthine Derivatives Reveal an Allosteric Binding Site in Methylenetetrahydrofolate Dehydrogenase 2 (MTHFD2).
J.Med.Chem., 64, 2021
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7EHM
 | | Human MTHFD2 in complex with compound 21 and 15 | | Descriptor: | (2S)-2-[[4-[(4-azanyl-6-oxidanyl-pyrimidin-5-yl)carbamoylamino]phenyl]carbonylamino]pentanedioic acid, (2S)-2-[[4-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-bis(oxidanylidene)purin-8-yl]amino]phenyl]carbonylamino]pentanedioic acid, Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, ... | | Authors: | Lee, L.C, Peng, Y.H, Wu, S.Y. | | Deposit date: | 2021-03-30 | | Release date: | 2021-08-11 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Xanthine Derivatives Reveal an Allosteric Binding Site in Methylenetetrahydrofolate Dehydrogenase 2 (MTHFD2).
J.Med.Chem., 64, 2021
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7EHV
 | | Human MTHFD2 in complex with compound 21 and 3 | | Descriptor: | (2S)-2-[[4-[(4-azanyl-6-oxidanyl-pyrimidin-5-yl)carbamoylamino]phenyl]carbonylamino]pentanedioic acid, 1-(3,4-dichlorobenzyl)-8-(((1R,4R)-4-hydroxycyclohexyl)amino)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione, Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, ... | | Authors: | Lee, L.C, Peng, Y.H, Wu, S.Y. | | Deposit date: | 2021-03-30 | | Release date: | 2021-08-11 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Xanthine Derivatives Reveal an Allosteric Binding Site in Methylenetetrahydrofolate Dehydrogenase 2 (MTHFD2).
J.Med.Chem., 64, 2021
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6I9Q
 | | Structure of the mouse CD98 heavy chain ectodomain | | Descriptor: | 1,2-ETHANEDIOL, 4F2 cell-surface antigen heavy chain, CHLORIDE ION | | Authors: | Schiefner, A, Deuschle, F.-C, Skerra, A. | | Deposit date: | 2018-11-24 | | Release date: | 2019-04-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural differences between the ectodomains of murine and human CD98hc.
Proteins, 87, 2019
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6KCW
 | | Structure of alginate lyase Aly36B | | Descriptor: | Alginate lyase, CALCIUM ION, PHOSPHATE ION | | Authors: | Dong, F, Chen, X.L, Zhang, Y.Z. | | Deposit date: | 2019-06-29 | | Release date: | 2020-06-24 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Alginate Lyase Aly36B is a New Bacterial Member of the Polysaccharide Lyase Family 36 and Catalyzes by a Novel Mechanism With Lysine as Both the Catalytic Base and Catalytic Acid.
J.Mol.Biol., 431, 2019
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6KLA
 | | Crystal structure of human c-KIT kinase domain in complex with compound 15a | | Descriptor: | Mast/stem cell growth factor receptor Kit, N-[6-(4-ethylpiperazin-1-yl)-2-methyl-pyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine | | Authors: | Wu, T.S, Peng, Y.H, Hsueh, C.C, Wu, S.Y. | | Deposit date: | 2019-07-30 | | Release date: | 2019-11-27 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.109 Å) | | Cite: | Identification of a Multitargeted Tyrosine Kinase Inhibitor for the Treatment of Gastrointestinal Stromal Tumors and Acute Myeloid Leukemia.
J.Med.Chem., 62, 2019
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