8ABU
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![BU of 8abu by Molmil](/molmil-images/mine/8abu) | Crystal structure of NaLdpA mutant H97Q in complex with erythro-DGPD | Descriptor: | (1S,2R)-1,2-bis(3-methoxy-4-oxidanyl-phenyl)propane-1,3-diol, SnoaL-like domain-containing protein | Authors: | Zahn, M, Kuatsjah, E, Beckham, G.T, McGeehan, J.E. | Deposit date: | 2022-07-04 | Release date: | 2023-02-01 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.661 Å) | Cite: | Biochemical and structural characterization of a sphingomonad diarylpropane lyase for cofactorless deformylation. Proc.Natl.Acad.Sci.USA, 120, 2023
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8ABW
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![BU of 8abw by Molmil](/molmil-images/mine/8abw) | Crystal structure of SpLdpA in complex with threo-DGPD | Descriptor: | (1R,2R)-1,2-bis(3-methoxy-4-oxidanyl-phenyl)propane-1,3-diol, (1S,2S)-1,2-bis(3-methoxy-4-oxidanyl-phenyl)propane-1,3-diol, SULFATE ION, ... | Authors: | Zahn, M, Kuatsjah, E, Beckham, G.T, McGeehan, J.E. | Deposit date: | 2022-07-04 | Release date: | 2023-02-01 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Biochemical and structural characterization of a sphingomonad diarylpropane lyase for cofactorless deformylation. Proc.Natl.Acad.Sci.USA, 120, 2023
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4TTH
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![BU of 4tth by Molmil](/molmil-images/mine/4tth) | Crystal structure of a CDK6/Vcyclin complex with inhibitor bound | Descriptor: | 9-cyclopentyl-N-(5-piperazin-1-ylpyridin-2-yl)pyrido[4,5]pyrrolo[1,2-d]pyrimidin-2-amine, Cyclin homolog, Cyclin-dependent kinase 6 | Authors: | Piper, D.E, Walker, N, Wang, Z. | Deposit date: | 2014-06-20 | Release date: | 2014-08-06 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Discovery of AMG 925, a FLT3 and CDK4 dual kinase inhibitor with preferential affinity for the activated state of FLT3. J.Med.Chem., 57, 2014
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8I3U
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![BU of 8i3u by Molmil](/molmil-images/mine/8i3u) | Local CryoEM structure of the SARS-CoV-2 S6P in complex with 14B1 Fab | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of Fab 14B1, Light chain of Fab 14B1, ... | Authors: | Li, Z, Yu, F, Cao, S. | Deposit date: | 2023-01-18 | Release date: | 2023-10-04 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | Broadly neutralizing antibodies derived from the earliest COVID-19 convalescents protect mice from SARS-CoV-2 variants challenge. Signal Transduct Target Ther, 8, 2023
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8I3S
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![BU of 8i3s by Molmil](/molmil-images/mine/8i3s) | Local CryoEM structure of the SARS-CoV-2 S6P in complex with 7B3 Fab | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain od Fab 7B3, Light chain of Fab 7B3, ... | Authors: | Li, Z, Yu, F, Cao, S, ZHao, H. | Deposit date: | 2023-01-17 | Release date: | 2023-10-04 | Method: | ELECTRON MICROSCOPY (3.9 Å) | Cite: | Broadly neutralizing antibodies derived from the earliest COVID-19 convalescents protect mice from SARS-CoV-2 variants challenge. Signal Transduct Target Ther, 8, 2023
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6WF5
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![BU of 6wf5 by Molmil](/molmil-images/mine/6wf5) | Crystal structure of human Naa50 in complex with a truncated cofactor derived inhibitor (compound 2) | Descriptor: | (2R)-2-hydroxy-3,3-dimethyl-N-{3-oxo-3-[(2-sulfanylethyl)amino]propyl}butanamide, ACE-MET-LEU-GLY-PRO-NH2, N-alpha-acetyltransferase 50 | Authors: | Greasley, S.E, Feng, J, Deng, Y.-L, Stewart, A.E. | Deposit date: | 2020-04-03 | Release date: | 2020-07-01 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Characterization of SpecificN-alpha-Acetyltransferase 50 (Naa50) Inhibitors Identified Using a DNA Encoded Library. Acs Med.Chem.Lett., 11, 2020
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6WFG
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![BU of 6wfg by Molmil](/molmil-images/mine/6wfg) | Crystal structure of human Naa50 in complex with an inhibitor (compound 3) identified using DNA encoded library technology | Descriptor: | (2S)-N-[(2S)-3-[1-(3-tert-butyl-1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1-(methylamino)-1-oxopropan-2-yl]-6-oxopiperidine-2-carboxamide, COENZYME A, N-alpha-acetyltransferase 50 | Authors: | Greasley, S.E, Feng, J, Deng, Y.-L, Stewart, A.E. | Deposit date: | 2020-04-03 | Release date: | 2020-07-01 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | Characterization of SpecificN-alpha-Acetyltransferase 50 (Naa50) Inhibitors Identified Using a DNA Encoded Library. Acs Med.Chem.Lett., 11, 2020
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6WFO
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![BU of 6wfo by Molmil](/molmil-images/mine/6wfo) | Crystal structure of human Naa50 in complex with AcCoA and an inhibitor (compound 4b) identified using DNA encoded library technology | Descriptor: | (4S)-1-methyl-N-{(3S,5R)-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]pyrrolidin-3-yl}-2,6-dioxohexahydropyrimidine-4-carboxamide, ACETYL COENZYME *A, N-alpha-acetyltransferase 50 | Authors: | Greasley, S.E, Feng, J, Deng, Y.-L, Stewart, A.E. | Deposit date: | 2020-04-03 | Release date: | 2020-07-01 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Characterization of SpecificN-alpha-Acetyltransferase 50 (Naa50) Inhibitors Identified Using a DNA Encoded Library. Acs Med.Chem.Lett., 11, 2020
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8Y22
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![BU of 8y22 by Molmil](/molmil-images/mine/8y22) | FGFR1 kinase domain with a covalent inhibitor 9g | Descriptor: | Fibroblast growth factor receptor 1, SULFATE ION, ~{N}-[4-[[4-azanyl-3-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]propanamide | Authors: | Chen, X.J, Chen, Y.H. | Deposit date: | 2024-01-25 | Release date: | 2024-06-26 | Method: | X-RAY DIFFRACTION (2.792 Å) | Cite: | Design, synthesis and biological evaluation of 5-amino-1H-pyrazole-4-carboxamide derivatives as pan-FGFR covalent inhibitors. Eur.J.Med.Chem., 275, 2024
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8XZ7
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![BU of 8xz7 by Molmil](/molmil-images/mine/8xz7) | FGFR1 kinase domain with a covalent inhibitor 10h | Descriptor: | 5-azanyl-3-[2-[4,6-bis(fluoranyl)-2-methyl-3~{H}-benzimidazol-5-yl]ethynyl]-1-[[3-(prop-2-enoylamino)phenyl]methyl]pyrazole-4-carboxamide, Fibroblast growth factor receptor 1, SULFATE ION | Authors: | Chen, X.J, Chen, Y.H. | Deposit date: | 2024-01-20 | Release date: | 2024-06-26 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Design, synthesis and biological evaluation of 5-amino-1H-pyrazole-4-carboxamide derivatives as pan-FGFR covalent inhibitors. Eur.J.Med.Chem., 275, 2024
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6CDE
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![BU of 6cde by Molmil](/molmil-images/mine/6cde) | Cryo-EM structure at 3.8 A resolution of vaccine-elicited antibody vFP20.01 in complex with HIV-1 Env BG505 DS-SOSIP, and antibodies VRC03 and PGT122 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Glycoprotein 120, ... | Authors: | Acharya, P, Xu, K, Liu, K, Carragher, B, Potter, C.S, Kwong, P.D. | Deposit date: | 2018-02-08 | Release date: | 2018-05-16 | Last modified: | 2020-07-29 | Method: | ELECTRON MICROSCOPY (3.8 Å) | Cite: | Epitope-based vaccine design yields fusion peptide-directed antibodies that neutralize diverse strains of HIV-1. Nat. Med., 24, 2018
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6CDO
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![BU of 6cdo by Molmil](/molmil-images/mine/6cdo) | Structure of vaccine-elicited HIV-1 neutralizing antibody vFP16.02 in complex with HIV-1 fusion peptide residue 512-519 | Descriptor: | HIV-1 fusion peptide 512-519, SULFATE ION, vFP16.02 Fab heavy chain, ... | Authors: | Xu, K, Liu, K, Kwong, P.D. | Deposit date: | 2018-02-08 | Release date: | 2018-05-16 | Last modified: | 2018-06-20 | Method: | X-RAY DIFFRACTION (2.099 Å) | Cite: | Epitope-based vaccine design yields fusion peptide-directed antibodies that neutralize diverse strains of HIV-1. Nat. Med., 24, 2018
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6WFN
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![BU of 6wfn by Molmil](/molmil-images/mine/6wfn) | Crystal structure of human Naa50 in complex with AcCoA and an inhibitor (compound 4a) identified using DNA encoded library technology | Descriptor: | (4S)-1-methyl-N-{(3S,5S)-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]pyrrolidin-3-yl}-2,6-dioxohexahydropyrimidine-4-carboxamide, ACETYL COENZYME *A, N-alpha-acetyltransferase 50 | Authors: | Greasley, S.E, Feng, J, Deng, Y.-L, Stewart, A.E. | Deposit date: | 2020-04-03 | Release date: | 2020-07-01 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.07 Å) | Cite: | Characterization of SpecificN-alpha-Acetyltransferase 50 (Naa50) Inhibitors Identified Using a DNA Encoded Library. Acs Med.Chem.Lett., 11, 2020
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6WF3
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![BU of 6wf3 by Molmil](/molmil-images/mine/6wf3) | Crystal structure of human Naa50 in complex with a cofactor derived inhibitor (compound 1) | Descriptor: | ACE-MET-LEU-GLY-PRO-NH2, COENZYME A, N-alpha-acetyltransferase 50 | Authors: | Greasley, S.E, Feng, J, Deng, Y.-L, Stewart, A.E. | Deposit date: | 2020-04-03 | Release date: | 2020-07-01 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.291 Å) | Cite: | Characterization of SpecificN-alpha-Acetyltransferase 50 (Naa50) Inhibitors Identified Using a DNA Encoded Library. Acs Med.Chem.Lett., 11, 2020
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6CDP
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![BU of 6cdp by Molmil](/molmil-images/mine/6cdp) | Vaccine-elicited HIV-1 neutralizing antibody vFP20.01 in complex with HIV-1 fusion peptide residue 512-519 | Descriptor: | HIV-1 fusion peptide 512-519, SULFATE ION, vFP20.01 Fab heavy chain, ... | Authors: | Xu, K, Liu, K, Kwong, P.D. | Deposit date: | 2018-02-08 | Release date: | 2018-05-16 | Last modified: | 2018-06-20 | Method: | X-RAY DIFFRACTION (2.456 Å) | Cite: | Epitope-based vaccine design yields fusion peptide-directed antibodies that neutralize diverse strains of HIV-1. Nat. Med., 24, 2018
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6WFK
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![BU of 6wfk by Molmil](/molmil-images/mine/6wfk) | Crystal structure of human Naa50 in complex with CoA and an inhibitor (compound 4a) identified using DNA encoded library technology | Descriptor: | (4S)-1-methyl-N-{(3S,5S)-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]pyrrolidin-3-yl}-2,6-dioxohexahydropyrimidine-4-carboxamide, COENZYME A, N-alpha-acetyltransferase 50 | Authors: | Greasley, S.E, Feng, J, Deng, Y.-L, Stewart, A.E. | Deposit date: | 2020-04-03 | Release date: | 2020-07-01 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Characterization of SpecificN-alpha-Acetyltransferase 50 (Naa50) Inhibitors Identified Using a DNA Encoded Library. Acs Med.Chem.Lett., 11, 2020
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4RHR
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![BU of 4rhr by Molmil](/molmil-images/mine/4rhr) | Crystal structure of PltB | Descriptor: | ACETATE ION, Putative pertussis-like toxin subunit | Authors: | Gao, X, Wang, J, Galan, J. | Deposit date: | 2014-10-02 | Release date: | 2014-10-29 | Last modified: | 2014-12-17 | Method: | X-RAY DIFFRACTION (2.079 Å) | Cite: | Host adaptation of a bacterial toxin from the human pathogen salmonella typhi. Cell(Cambridge,Mass.), 159, 2014
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4RHS
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![BU of 4rhs by Molmil](/molmil-images/mine/4rhs) | Crystal structure of GD2 bound PltB | Descriptor: | ACETATE ION, N-acetyl-alpha-neuraminic acid-(2-8)-N-acetyl-alpha-neuraminic acid-(2-3)-beta-D-galactopyranose, Putative pertussis-like toxin subunit | Authors: | Gao, X, Wang, J, Galan, J. | Deposit date: | 2014-10-02 | Release date: | 2014-10-29 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.9211 Å) | Cite: | Host adaptation of a bacterial toxin from the human pathogen salmonella typhi. Cell(Cambridge,Mass.), 159, 2014
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6IUR
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![BU of 6iur by Molmil](/molmil-images/mine/6iur) | A phosphatase complex STRN3-PP2Aa | Descriptor: | PP2A scaffolding subunit, PROPANE, Striatin-3 | Authors: | Tang, Y, Zhou, Z.C. | Deposit date: | 2018-11-30 | Release date: | 2019-12-04 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3.33 Å) | Cite: | Selective Inhibition of STRN3-Containing PP2A Phosphatase Restores Hippo Tumor-Suppressor Activity in Gastric Cancer. Cancer Cell, 38, 2020
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8AHH
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![BU of 8ahh by Molmil](/molmil-images/mine/8ahh) | |
8AHG
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![BU of 8ahg by Molmil](/molmil-images/mine/8ahg) | |
8AHE
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![BU of 8ahe by Molmil](/molmil-images/mine/8ahe) | PAC-FragmentDEL: Photoactivated covalent capture of DNA encoded fragments for hit discovery | Descriptor: | SULFATE ION, UDP-N-acetylglucosamine 2-epimerase, ~{N},5-dimethyl-1-phenyl-pyrazole-4-sulfonamide | Authors: | Baker, L.M, Murray, J.B, Hubbard, R.E. | Deposit date: | 2022-07-21 | Release date: | 2022-09-14 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.108 Å) | Cite: | PAC-FragmentDEL - photoactivated covalent capture of DNA-encoded fragments for hit discovery. Rsc Med Chem, 13, 2022
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8AHI
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![BU of 8ahi by Molmil](/molmil-images/mine/8ahi) | |
8AHF
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![BU of 8ahf by Molmil](/molmil-images/mine/8ahf) | PAC-FragmentDEL: Photoactivated covalent capture of DNA encoded fragments for hit discovery | Descriptor: | (2~{R},4~{S})-4-[bis(fluoranyl)methoxy]-~{N}-methyl-1-(2~{H}-pyrazolo[4,3-b]pyridin-6-ylcarbonyl)pyrrolidine-2-carboxamide, SULFATE ION, UDP-N-acetylglucosamine 2-epimerase | Authors: | Baker, L.M, Murray, J.B, Hubbard, R.E. | Deposit date: | 2022-07-21 | Release date: | 2022-09-14 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.271 Å) | Cite: | PAC-FragmentDEL - photoactivated covalent capture of DNA-encoded fragments for hit discovery. Rsc Med Chem, 13, 2022
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8QJR
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![BU of 8qjr by Molmil](/molmil-images/mine/8qjr) | BRG1 bromodomain in complex with VBC via compound 17 | Descriptor: | (2S,4R)-1-[(2R)-2-[3-[2-[4-[3-[4-[(1R,5S)-3-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridin-2-yl]oxycyclobutyl]oxypiperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide, CHLORIDE ION, Elongin-B, ... | Authors: | Kerry, P.S, Hole, A.J, Perez-Dorado, J.I. | Deposit date: | 2023-09-13 | Release date: | 2024-01-17 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (3.17 Å) | Cite: | PROTACs Targeting BRM (SMARCA2) Afford Selective In Vivo Degradation over BRG1 (SMARCA4) and Are Active in BRG1 Mutant Xenograft Tumor Models. J.Med.Chem., 67, 2024
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