7X7E
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![BU of 7x7e by Molmil](/molmil-images/mine/7x7e) | SARS-CoV-2 RBD and Nb22 | Descriptor: | Nb22, Spike protein S1, TETRAETHYLENE GLYCOL | Authors: | Wang, Y, Ye, S. | Deposit date: | 2022-03-09 | Release date: | 2022-04-20 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.67 Å) | Cite: | Short-Term Instantaneous Prophylaxis and Efficient Treatment Against SARS-CoV-2 in hACE2 Mice Conferred by an Intranasal Nanobody (Nb22). Front Immunol, 13, 2022
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7X7D
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![BU of 7x7d by Molmil](/molmil-images/mine/7x7d) | SARS-CoV-2 Delta RBD and Nb22 | Descriptor: | Nb22, Spike protein S1 | Authors: | Wang, Y, Ye, S. | Deposit date: | 2022-03-09 | Release date: | 2022-04-13 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.92 Å) | Cite: | Short-Term Instantaneous Prophylaxis and Efficient Treatment Against SARS-CoV-2 in hACE2 Mice Conferred by an Intranasal Nanobody (Nb22). Front Immunol, 13, 2022
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7VRG
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![BU of 7vrg by Molmil](/molmil-images/mine/7vrg) | Crystal structure of chitinase-h from O. furnacalis in complex with Lynamicin B | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Chitinase, ... | Authors: | Lu, Q, Liu, T, Zhou, Y, Yang, Q. | Deposit date: | 2021-10-22 | Release date: | 2022-03-02 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Lynamicin B is a Potential Pesticide by Acting as a Lepidoptera-Exclusive Chitinase Inhibitor. J.Agric.Food Chem., 69, 2021
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6JUF
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![BU of 6juf by Molmil](/molmil-images/mine/6juf) | SspB crystal structure | Descriptor: | SspB protein | Authors: | Liqiong, L, Yubing, Z. | Deposit date: | 2019-04-13 | Release date: | 2020-03-25 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.587 Å) | Cite: | SspABCD-SspE is a phosphorothioation-sensing bacterial defence system with broad anti-phage activities. Nat Microbiol, 5, 2020
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3SP7
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![BU of 3sp7 by Molmil](/molmil-images/mine/3sp7) | Crystal Structure of Bcl-xL bound to BM903 | Descriptor: | 5-(4-chlorophenyl)-4-{3-[4-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]amino}phenyl)piperazin-1-yl]phenyl}-1,2-dimethyl-1H-pyrrole-3-carboxylic acid, ACETATE ION, Bcl-2-like protein 1, ... | Authors: | Meagher, J.L, Stuckey, J.A. | Deposit date: | 2011-07-01 | Release date: | 2012-07-04 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Structure-based design of a new class of potent Bcl-2/Bcl-xL inhibitors To be Published
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4NQC
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![BU of 4nqc by Molmil](/molmil-images/mine/4nqc) | Crystal structure of TCR-MR1 ternary complex and covalently bound 5-(2-oxopropylideneamino)-6-D-ribitylaminouracil | Descriptor: | 1-deoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol, Beta-2-microglobulin, Major histocompatibility complex class I-related gene protein, ... | Authors: | Birkinshaw, R.W, Rossjohn, J. | Deposit date: | 2013-11-25 | Release date: | 2014-04-16 | Last modified: | 2014-11-19 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | T-cell activation by transitory neo-antigens derived from distinct microbial pathways. Nature, 509, 2014
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4NQE
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![BU of 4nqe by Molmil](/molmil-images/mine/4nqe) | Crystal structure of TCR-MR1 ternary complex bound to 5-(2-oxoethylideneamino)-6-D-ribitylaminouracil | Descriptor: | 1-deoxy-1-({2,6-dioxo-5-[(E)-(2-oxoethylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol, Beta-2-microglobulin, Major histocompatibility complex class I-related gene protein, ... | Authors: | Birkinshaw, R.W, Rossjohn, J. | Deposit date: | 2013-11-25 | Release date: | 2014-04-16 | Last modified: | 2020-02-19 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | T-cell activation by transitory neo-antigens derived from distinct microbial pathways. Nature, 509, 2014
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4NQD
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![BU of 4nqd by Molmil](/molmil-images/mine/4nqd) | Crystal structure of TCR-MR1 ternary complex and non-covalently bound 5-(2-oxopropylideneamino)-6-D-ribitylaminouracil | Descriptor: | 1-deoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol, Beta-2-microglobulin, GLYCEROL, ... | Authors: | Birkinshaw, R.W, Rossjohn, J. | Deposit date: | 2013-11-25 | Release date: | 2014-04-16 | Last modified: | 2014-11-19 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | T-cell activation by transitory neo-antigens derived from distinct microbial pathways. Nature, 509, 2014
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4O33
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![BU of 4o33 by Molmil](/molmil-images/mine/4o33) | Crystal Structure of human PGK1 3PG and terazosin(TZN) ternary complex | Descriptor: | 3-PHOSPHOGLYCERIC ACID, Phosphoglycerate kinase 1, [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl][(2R)-tetrahydrofuran-2-yl]methanone | Authors: | Li, X.L, Finci, L.I, Wang, J.H. | Deposit date: | 2013-12-18 | Release date: | 2014-10-29 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Terazosin activates Pgk1 and Hsp90 to promote stress resistance. Nat.Chem.Biol., 11, 2015
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3QK0
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![BU of 3qk0 by Molmil](/molmil-images/mine/3qk0) | Crystal structure of PI3K-gamma in complex with benzothiazole 82 | Descriptor: | N-[6-(6-chloro-5-{[(4-fluorophenyl)sulfonyl]amino}pyridin-3-yl)-1,3-benzothiazol-2-yl]acetamide, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | Authors: | Whittington, D.A, Tang, J, Yakowec, P. | Deposit date: | 2011-01-31 | Release date: | 2011-03-30 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Discovery and Optimization of a Series of Benzothiazole Phosphoinositide 3-Kinase (PI3K)/Mammalian Target of Rapamycin (mTOR) Dual Inhibitors. J.Med.Chem., 54, 2011
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8UN5
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![BU of 8un5 by Molmil](/molmil-images/mine/8un5) | KRAS-G13D-GDP in complex with Cpd38 ((E)-1-((3S)-4-(7-(6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl)-6-chloro-8-fluoro-2-(((S)-2-methylenetetrahydro-1H-pyrrolizin-7a(5H)-yl)methoxy)quinazolin-4-yl)-3-methylpiperazin-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)prop-2-en-1-one) | Descriptor: | (2E)-1-{(3S)-4-[(7M)-7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-8-fluoro-2-{[(4R,7aS)-2-methylidenetetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-4-yl]-3-methylpiperazin-1-yl}-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)prop-2-en-1-one, GLYCEROL, GTPase KRas, ... | Authors: | Ultsch, M.H. | Deposit date: | 2023-10-18 | Release date: | 2023-12-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Structure-Based Design and Evaluation of Reversible KRAS G13D Inhibitors. Acs Med.Chem.Lett., 15, 2024
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8UN3
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![BU of 8un3 by Molmil](/molmil-images/mine/8un3) | KRAS-G13D-GDP in complex with Cpd5 (1-((S)-10-(6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl)-11-chloro-7-(((2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl)methoxy)-3,4,13,13a-tetrahydropyrazino[2',1':3,4][1,4]oxazepino[5,6,7-de]quinazolin-2(1H)-yl)prop-2-en-1-one) | Descriptor: | 1,2-ETHANEDIOL, 1-[(5M,8aS,13R)-5-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-2-{[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy}-8a,9,11,12-tetrahydropyrazino[2',1':3,4][1,4]oxazepino[5,6,7-de]quinazolin-10(8H)-yl]prop-2-en-1-one, CHLORIDE ION, ... | Authors: | Ultsch, M.H. | Deposit date: | 2023-10-18 | Release date: | 2023-12-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Structure-Based Design and Evaluation of Reversible KRAS G13D Inhibitors. Acs Med.Chem.Lett., 15, 2024
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6B41
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![BU of 6b41 by Molmil](/molmil-images/mine/6b41) | Menin bound to M-525 | Descriptor: | Menin, methyl {(1S,2R)-2-[(S)-cyano[1-({1-[4-({1-[4-(dimethylamino)butanoyl]azetidin-3-yl}sulfonyl)phenyl]azetidin-3-yl}methyl)piperidin-4-yl](3-fluorophenyl)methyl]cyclopentyl}carbamate, praseodymium triacetate | Authors: | Stuckey, J.A. | Deposit date: | 2017-09-25 | Release date: | 2018-01-24 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | Design of the First-in-Class, Highly Potent Irreversible Inhibitor Targeting the Menin-MLL Protein-Protein Interaction. Angew. Chem. Int. Ed. Engl., 57, 2018
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6MVS
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![BU of 6mvs by Molmil](/molmil-images/mine/6mvs) | Structure of a bacterial ALDH16 complexed with NAD | Descriptor: | Aldehyde dehydrogenase, GLYCEROL, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Tanner, J.J, Liu, L. | Deposit date: | 2018-10-28 | Release date: | 2018-12-26 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Crystal Structure of Aldehyde Dehydrogenase 16 Reveals Trans-Hierarchical Structural Similarity and a New Dimer. J. Mol. Biol., 431, 2019
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6MVT
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![BU of 6mvt by Molmil](/molmil-images/mine/6mvt) | Structure of a bacterial ALDH16 complexed with NADH | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, Aldehyde dehydrogenase, SODIUM ION | Authors: | Tanner, J.J, Liu, L. | Deposit date: | 2018-10-28 | Release date: | 2018-12-26 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal Structure of Aldehyde Dehydrogenase 16 Reveals Trans-Hierarchical Structural Similarity and a New Dimer. J. Mol. Biol., 431, 2019
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8PVM
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![BU of 8pvm by Molmil](/molmil-images/mine/8pvm) | formaldehyde-inhibited [FeFe]-hydrogenase CpI from Clostridium pasteurianum, variant C299D | Descriptor: | CHLORIDE ION, FE2/S2 (INORGANIC) CLUSTER, FORMYL GROUP, ... | Authors: | Duan, J, Hofmann, E, Happe, T. | Deposit date: | 2023-07-18 | Release date: | 2023-11-29 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Insights into the Molecular Mechanism of Formaldehyde Inhibition of [FeFe]-Hydrogenases. J.Am.Chem.Soc., 145, 2023
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8QM3
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![BU of 8qm3 by Molmil](/molmil-images/mine/8qm3) | |
6MVU
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![BU of 6mvu by Molmil](/molmil-images/mine/6mvu) | |
8W1D
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![BU of 8w1d by Molmil](/molmil-images/mine/8w1d) | CRYSTAL STRUCTURE OF DPS-LIKE PROTEIN PA4880 FROM PSEUDOMONAS AERUGINOSA (DIMERIC FORM) | Descriptor: | DPS-LIKE PROTEIN, FE (II) ION | Authors: | Lovell, S, Battaile, K.P, Rivera, M. | Deposit date: | 2024-02-15 | Release date: | 2024-05-29 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Pseudomonas aeruginosa gene PA4880 encodes a Dps-like protein with a Dps fold, bacterioferritin-type ferroxidase centers, and endonuclease activity. Front Mol Biosci, 11, 2024
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6C7Q
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![BU of 6c7q by Molmil](/molmil-images/mine/6c7q) | BRD4 BD2 in complex with compound CE277 | Descriptor: | 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(1-methyl-1H-indazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine, Bromodomain-containing protein 4 | Authors: | Meagher, J.L, Stuckey, J.A. | Deposit date: | 2018-01-23 | Release date: | 2018-08-01 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Structure-Based Discovery of CF53 as a Potent and Orally Bioavailable Bromodomain and Extra-Terminal (BET) Bromodomain Inhibitor. J. Med. Chem., 61, 2018
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8WE6
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![BU of 8we6 by Molmil](/molmil-images/mine/8we6) | Human L-type voltage-gated calcium channel Cav1.2 at 2.9 Angstrom resolution | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Gao, S, Yao, X, Yan, N. | Deposit date: | 2023-09-17 | Release date: | 2023-12-06 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | Structural basis for human Ca v 1.2 inhibition by multiple drugs and the neurotoxin calciseptine. Cell, 186, 2023
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8WEA
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![BU of 8wea by Molmil](/molmil-images/mine/8wea) | Human L-type voltage-gated calcium channel Cav1.2 (Class II) in the presence of pinaverium at 3.2 Angstrom resolution | Descriptor: | (3beta,14beta,17beta,25R)-3-[4-methoxy-3-(methoxymethyl)butoxy]spirost-5-en, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Gao, S, Yao, X, Fan, X, Yan, N. | Deposit date: | 2023-09-17 | Release date: | 2023-12-06 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Structural basis for human Ca v 1.2 inhibition by multiple drugs and the neurotoxin calciseptine. Cell, 186, 2023
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8WE9
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![BU of 8we9 by Molmil](/molmil-images/mine/8we9) | Human L-type voltage-gated calcium channel Cav1.2 (Class I) in the presence of pinaverium at 3.0 Angstrom resolution | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Gao, S, Yao, X, Fan, X, Yan, N. | Deposit date: | 2023-09-17 | Release date: | 2023-12-06 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Structural basis for human Ca v 1.2 inhibition by multiple drugs and the neurotoxin calciseptine. Cell, 186, 2023
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8WE8
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![BU of 8we8 by Molmil](/molmil-images/mine/8we8) | Human L-type voltage-gated calcium channel Cav1.2 in the presence of calciseptine, amlodipine and pinaverium at 2.9 Angstrom resolution | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Gao, S, Yao, X, Yan, N. | Deposit date: | 2023-09-17 | Release date: | 2023-12-06 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | Structural basis for human Ca v 1.2 inhibition by multiple drugs and the neurotoxin calciseptine. Cell, 186, 2023
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8WE7
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![BU of 8we7 by Molmil](/molmil-images/mine/8we7) | Human L-type voltage-gated calcium channel Cav1.2 in the presence of calciseptine at 3.2 Angstrom resolution | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Gao, S, Yao, X, Yan, N. | Deposit date: | 2023-09-17 | Release date: | 2023-12-06 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Structural basis for human Ca v 1.2 inhibition by multiple drugs and the neurotoxin calciseptine. Cell, 186, 2023
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