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9JE1
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BU of 9je1 by Molmil
Human URAT1 bound to dotinurad
Descriptor: Solute carrier family 22 member 12, dotinurad
Authors:Wu, C, Zhang, C, Jin, S, Wang, J.J, Dai, A, Jiang, Y, Yang, D, Xu, H.E.
Deposit date:2024-09-01
Release date:2024-10-16
Last modified:2025-04-16
Method:ELECTRON MICROSCOPY (3.6 Å)
Cite:Molecular mechanisms of urate transport by the native human URAT1 and its inhibition by anti-gout drugs.
Cell Discov, 11, 2025
9JDZ
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BU of 9jdz by Molmil
Human URAT1 bound to lesinurad
Descriptor: Solute carrier family 22 member 12, lesinurad
Authors:Wu, C, Xu, H.E.
Deposit date:2024-09-01
Release date:2024-10-16
Last modified:2025-04-16
Method:ELECTRON MICROSCOPY (3.5 Å)
Cite:Molecular mechanisms of urate transport by the native human URAT1 and its inhibition by anti-gout drugs.
Cell Discov, 11, 2025
8CY8
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BU of 8cy8 by Molmil
apo form Cryo-EM structure of Campylobacter jejune ketol-acid reductoisommerase crosslinked by Glutaraldehyde
Descriptor: Ketol-acid reductoisomerase (NADP(+)), PENTANEDIAL
Authors:Zheng, S, Guddat, L.W.
Deposit date:2022-05-23
Release date:2023-02-01
Last modified:2025-05-14
Method:ELECTRON MICROSCOPY (2.94 Å)
Cite:Enhancing the Thermal and Kinetic Stability of Ketol-Acid Reductoisomerase, a Central Catalyst of a Cell-Free Enzyme Cascade for the Manufacture of Platform Chemicals
Appl Biosci, 2022
8CYI
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BU of 8cyi by Molmil
Cryo-EM structures and computational analysis for enhanced potency in MTA-synergic inhibition of human protein arginine methyltransferase 5
Descriptor: 5'-DEOXY-5'-METHYLTHIOADENOSINE, Methylosome protein 50, N-[(2-aminoquinolin-7-yl)methyl]-9-(2-hydroxyethyl)-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide, ...
Authors:Yadav, G.P, Wei, Z, Xiaozhi, Y, Chenglong, L, Jiang, Q.
Deposit date:2022-05-23
Release date:2023-04-12
Last modified:2024-06-12
Method:ELECTRON MICROSCOPY (3.14 Å)
Cite:Cryo-EM structure-based selection of computed ligand poses enables design of MTA-synergic PRMT5 inhibitors of better potency.
Commun Biol, 5, 2022
3M6F
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BU of 3m6f by Molmil
CD11A I-domain complexed with 6-((5S,9R)-9-(4-CYANOPHENYL)-3-(3,5-DICHLOROPHENYL)-1-METHYL-2,4-DIOXO-1,3,7- TRIAZASPIRO[4.4]NON-7-YL)NICOTINIC ACID
Descriptor: 6-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]non-7-yl]pyridine-3-carboxylic acid, Integrin alpha-L, NITRATE ION
Authors:Sheriff, S.
Deposit date:2010-03-15
Release date:2010-05-12
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Small molecule antagonist of leukocyte function associated antigen-1 (LFA-1): structure-activity relationships leading to the identification of 6-((5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl)nicotinic acid (BMS-688521).
J.Med.Chem., 53, 2010
9IQE
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BU of 9iqe by Molmil
Cryo-EM structure of MsRv1273c/72c from Mycobacterium smegmatis in the ADP-bound IFasym-3 (peptidisc) state (ATP 37degrees C treated)
Descriptor: ABC transporter transmembrane region, ABC transporter, ATP-binding protein, ...
Authors:Lan, Y, Li, J.
Deposit date:2024-07-12
Release date:2025-05-14
Method:ELECTRON MICROSCOPY (3.78 Å)
Cite:Structure and mechanism of a mycobacterial isoniazid efflux pump MsRv1273c/72c with a degenerate nucleotide-binding site.
Nat Commun, 16, 2025
9IQF
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BU of 9iqf by Molmil
Cryo-EM structure of MsRv1273c/72c from Mycobacterium smegmatis in the ADP-bound IFasym-3 (peptidisc) state (ADP 4degrees C treated)
Descriptor: ABC transporter transmembrane region, ABC transporter, ATP-binding protein, ...
Authors:Lan, Y, Li, J.
Deposit date:2024-07-12
Release date:2025-05-14
Method:ELECTRON MICROSCOPY (4.01 Å)
Cite:Structure and mechanism of a mycobacterial isoniazid efflux pump MsRv1273c/72c with a degenerate nucleotide-binding site.
Nat Commun, 16, 2025
9IQG
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BU of 9iqg by Molmil
Cryo-EM structure of MsRv1273c/72c from Mycobacterium smegmatis in the ATP|ADP+Vi-bound Occ (Vi) state
Descriptor: ABC transporter transmembrane region, ABC transporter, ATP-binding protein, ...
Authors:Lan, Y, Yu, J, Li, J.
Deposit date:2024-07-12
Release date:2025-05-14
Method:ELECTRON MICROSCOPY (2.7 Å)
Cite:Structure and mechanism of a mycobacterial isoniazid efflux pump MsRv1273c/72c with a degenerate nucleotide-binding site.
Nat Commun, 16, 2025
9KWI
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BU of 9kwi by Molmil
Cryo-EM structure of MsRv1273c/72c(E553Q) mutant from Mycobacterium smegmatis in the ATP-bound Occ state
Descriptor: ABC transporter, ATP-binding protein, ADENOSINE-5'-TRIPHOSPHATE, ...
Authors:Lan, Y, Yu, J, Li, J.
Deposit date:2024-12-05
Release date:2025-05-14
Method:ELECTRON MICROSCOPY (3.19 Å)
Cite:Structure and mechanism of a mycobacterial isoniazid efflux pump MsRv1273c/72c with a degenerate nucleotide-binding site.
Nat Commun, 16, 2025
4N75
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BU of 4n75 by Molmil
Structural Basis of BamA-mediate Outer Membrane Protein Biogenesis
Descriptor: Outer membrane protein assembly factor BamA
Authors:Ni, D.C.
Deposit date:2013-10-14
Release date:2014-04-16
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.604 Å)
Cite:Structural and functional analysis of the beta-barrel domain of BamA from Escherichia coli.
Faseb J., 28, 2014
7Q10
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BU of 7q10 by Molmil
Acetyltrasferase(3) type IIIa in complex with 3-N-methyl-nemycin B
Descriptor: 3N methyl nemycin B, ACETATE ION, Aminoglycoside N(3)-acetyltransferase III, ...
Authors:Pontillo, N, Guskov, A.
Deposit date:2021-10-17
Release date:2022-11-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:3-N-alkylation in aminoglycoside antibiotic neomycin B overcomes bacterial resistance mediated by acetyltransferase (3) IIIa
To Be Published
6AJH
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BU of 6ajh by Molmil
Crystal structure of mycolic acid transporter MmpL3 from Mycobacterium smegmatis complexed with AU1235
Descriptor: (CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID, 1-(2-adamantyl)-3-[2,3,4-tris(fluoranyl)phenyl]urea, Drug exporters of the RND superfamily-like protein,Endolysin, ...
Authors:Zhang, B, Li, J, Yang, X.L, Wu, L.J, Yang, H.T, Rao, Z.H.
Deposit date:2018-08-27
Release date:2018-12-26
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.818 Å)
Cite:Crystal Structures of Membrane Transporter MmpL3, an Anti-TB Drug Target.
Cell, 176, 2019
6AJI
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BU of 6aji by Molmil
Crystal structure of mycolic acid transporter MmpL3 from Mycobacterium smegmatis complexed with Rimonabant
Descriptor: (CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID, 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide, Drug exporters of the RND superfamily-like protein,Endolysin, ...
Authors:Zhang, B, Li, J, Yang, X.L, Wu, L.J, Yang, H.T, Rao, Z.H.
Deposit date:2018-08-27
Release date:2018-12-26
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Crystal Structures of Membrane Transporter MmpL3, an Anti-TB Drug Target.
Cell, 176, 2019
6AJF
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BU of 6ajf by Molmil
Crystal structure of mycolic acid transporter MmpL3 from Mycobacterium smegmatis
Descriptor: (CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID, Drug exporters of the RND superfamily-like protein,Endolysin, alpha-D-glucopyranosyl 6-O-dodecyl-alpha-D-glucopyranoside
Authors:Zhang, B, Li, J, Yang, X.L, Wu, L.J, Yang, H.T, Rao, Z.H.
Deposit date:2018-08-27
Release date:2018-12-26
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (2.698 Å)
Cite:Crystal Structures of Membrane Transporter MmpL3, an Anti-TB Drug Target.
Cell, 176, 2019
7Q1D
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BU of 7q1d by Molmil
Acetyltrasferase(3) type IIIa in complex with 3-N-methyl-nemycin B
Descriptor: 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Aminoglycoside N(3)-acetyltransferase III, CHLORIDE ION, ...
Authors:Pontillo, N, Guskov, A.
Deposit date:2021-10-18
Release date:2022-11-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:3-N-alkylation in aminoglycoside antibiotic neomycin B overcomes bacterial resistance mediated by acetyltransferase (3) IIIa
To Be Published
7Q0Q
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BU of 7q0q by Molmil
Acetyltrasferase(3) type IIIa in complex with 3-N-methyl-nemycin B
Descriptor: 3N methyl nemycin B, ACETATE ION, Aminoglycoside N(3)-acetyltransferase III, ...
Authors:Pontillo, N, Guskov, A.
Deposit date:2021-10-16
Release date:2022-11-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:The 3-N-alkylation of the neomycin B outmaneuvers the aminoglycoside resistant enzyme acetyltransferase(3)IIIa via an unexpected mechanism
To Be Published
7Q1X
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BU of 7q1x by Molmil
Acetyltrasferase(3) type IIIa in complex with neomycin B
Descriptor: Aminoglycoside N(3)-acetyltransferase III, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ...
Authors:Pontillo, N, Guskov, A.
Deposit date:2021-10-21
Release date:2022-11-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:The 3-N-alkylation of the neomycin B outmaneuvers the aminoglycoside resistant enzyme acetyltransferase(3)IIIa via an unexpected mechanism
To Be Published
6AJG
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BU of 6ajg by Molmil
Crystal structure of mycolic acid transporter MmpL3 from Mycobacterium smegmatis complexed with SQ109
Descriptor: (CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID, DODECYL-BETA-D-MALTOSIDE, Drug exporters of the RND superfamily-like protein,Endolysin, ...
Authors:Zhang, B, Li, J, Yang, X.L, Wu, L.J, Yang, H.T, Rao, Z.H.
Deposit date:2018-08-27
Release date:2018-12-26
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.604 Å)
Cite:Crystal Structures of Membrane Transporter MmpL3, an Anti-TB Drug Target.
Cell, 176, 2019
6AJJ
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BU of 6ajj by Molmil
Crystal structure of mycolic acid transporter MmpL3 from Mycobacterium smegmatis complexed with ICA38
Descriptor: (CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID, 4,6-difluoro-N-(spiro[5.5]undecan-3-yl)-1H-indole-2-carboxamide, Drug exporters of the RND superfamily-like protein,Endolysin, ...
Authors:Zhang, B, Li, J, Yang, X.L, Wu, L.J, Yang, H.T, Rao, Z.H.
Deposit date:2018-08-27
Release date:2018-12-26
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.794 Å)
Cite:Crystal Structures of Membrane Transporter MmpL3, an Anti-TB Drug Target.
Cell, 176, 2019
7YDX
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BU of 7ydx by Molmil
Crystal structure of human RIPK1 kinase domain in complex with compound RI-962
Descriptor: 1-methyl-5-[2-(2-methylpropanoylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-N-[(1S)-1-phenylethyl]indole-3-carboxamide, IODIDE ION, Receptor-interacting serine/threonine-protein kinase 1
Authors:Zhang, L, Wang, Y, Li, Y, Wu, C, Luo, X, Wang, T, Lei, J, Yang, S.
Deposit date:2022-07-04
Release date:2023-04-19
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.642 Å)
Cite:Generative deep learning enables the discovery of a potent and selective RIPK1 inhibitor.
Nat Commun, 13, 2022
4G2Y
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BU of 4g2y by Molmil
Crystal structure of PDE5A complexed with its inhibitor
Descriptor: 2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ...
Authors:Ren, J, Chen, T.T, Xu, Y.C.
Deposit date:2012-07-13
Release date:2013-06-26
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Design, synthesis, and pharmacological evaluation of monocyclic pyrimidinones as novel inhibitors of PDE5.
J.Med.Chem., 55, 2012
8H3G
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BU of 8h3g by Molmil
Crystal Structure of SARS-CoV-2 Main Protease (Mpro) E166V Mutant in Complex with Inhibitor Enstrelvir
Descriptor: 3C-like proteinase nsp5, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione, GLYCEROL
Authors:Wang, H, Lin, M, Duan, Y, Zhang, X, Zhou, H, Bian, Q, Liu, X, Rao, Z, Yang, H.
Deposit date:2022-10-08
Release date:2023-10-11
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.46 Å)
Cite:Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir.
Nature, 622, 2023
8H3L
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BU of 8h3l by Molmil
Crystal Structure of SARS-CoV-2 Main Protease (Mpro) Double Mutant (T21I and E166V) in Complex with Inhibitor Enstrelvir
Descriptor: 3C-like proteinase nsp5, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione
Authors:Wang, H, Lin, M, Duan, Y, Zhang, X, Zhou, H, Bian, Q, Liu, X, Rao, Z, Yang, H.
Deposit date:2022-10-08
Release date:2023-10-11
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir.
Nature, 622, 2023
8H3K
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BU of 8h3k by Molmil
Crystal Structure of SARS-CoV-2 Main Protease (Mpro) Double Mutant (L50F and E166V) in Complex with Inhibitor Enstrelvir
Descriptor: 3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-ETHYL)-4-METHYL-THIAZOL-3-IUM, 3C-like proteinase nsp5, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione, ...
Authors:Wang, H, Lin, M, Duan, Y, Zhang, X, Zhou, H, Bian, Q, Liu, X, Rao, Z, Yang, H.
Deposit date:2022-10-08
Release date:2023-10-11
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir.
Nature, 622, 2023
4G2W
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BU of 4g2w by Molmil
Crystal structure of PDE5A in complex with its inhibitor
Descriptor: 5,6-diethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ...
Authors:Ren, J, Chen, T.T, Xu, Y.C.
Deposit date:2012-07-13
Release date:2013-06-26
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:Design, synthesis, and pharmacological evaluation of monocyclic pyrimidinones as novel inhibitors of PDE5.
J.Med.Chem., 55, 2012

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