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6DMJ
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BU of 6dmj by Molmil
A multiconformer ligand model of inhibitor 53W bound to CREB binding protein bromodomain
Descriptor: 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]-1-[2-(morpholin-4-yl)ethyl]-1H-benzimidazole, Bromodomain-containing protein 4
Authors:Hudson, B.M, van Zundert, G, Keedy, D, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H.
Deposit date:2018-06-05
Release date:2018-12-19
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps.
J. Med. Chem., 61, 2018
6DML
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BU of 6dml by Molmil
A multiconformer ligand model of 3,5 dimethylisoxaxole bound to the bromodomain of human BRD4
Descriptor: 1,2-ETHANEDIOL, 4-((2-(tert-butyl)phenyl)amino)-7-(3,5-dimethylisoxazol-4-yl)-6-methoxy-1,5-naphthyridine-3-carboxylic acid, Bromodomain-containing protein 4
Authors:Hudson, B.M, van Zundert, G, Keedy, D, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H.
Deposit date:2018-06-05
Release date:2018-12-19
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps.
J. Med. Chem., 61, 2018
6DMG
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BU of 6dmg by Molmil
A multiconformer ligand model of EK6 bound to ERK2
Descriptor: 1,2-ETHANEDIOL, Mitogen-activated protein kinase 1, SULFATE ION, ...
Authors:Hudson, B.M, van Zundert, G.C.P, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H.
Deposit date:2018-06-05
Release date:2018-12-19
Last modified:2019-04-24
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps.
J. Med. Chem., 61, 2018
6DMI
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BU of 6dmi by Molmil
A multiconformer ligand model of 5T5 bound to BACE-1
Descriptor: Beta-secretase 1, DIMETHYL SULFOXIDE, SODIUM ION, ...
Authors:Hudson, B.M, van Zundert, G, Keedy, D, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H.
Deposit date:2018-06-05
Release date:2018-12-19
Last modified:2019-04-24
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps.
J. Med. Chem., 61, 2018
6DMK
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BU of 6dmk by Molmil
A multiconformer ligand model of an isoxazolyl-benzimidazole ligand bound to the bromodomain of human CREBBP
Descriptor: 1,2-ETHANEDIOL, 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazole, CREB-binding protein, ...
Authors:Hudson, B.M, van Zundert, G, Keedy, D, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H.
Deposit date:2018-06-05
Release date:2018-12-19
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.66 Å)
Cite:qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps.
J. Med. Chem., 61, 2018
6DMH
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BU of 6dmh by Molmil
A multiconformer ligand model of acylenzyme intermediate of meropenem bound to an SFC-1 E166A mutant
Descriptor: (4R,5S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid, 1,2-ETHANEDIOL, Beta-lactamase
Authors:Hudson, B.M, van Zundert, G, Keedy, D, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H.
Deposit date:2018-06-05
Release date:2018-12-19
Last modified:2019-04-24
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps.
J. Med. Chem., 61, 2018
6WYV
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BU of 6wyv by Molmil
E. coli 50S ribosome bound to compounds 47 and VS1
Descriptor: (3R,4R,5E,10E,12E,14S,16R,26aR)-16-fluoro-14-hydroxy-12-methyl-3-(propan-2-yl)-4-(prop-2-en-1-yl)-3,4,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,7H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,22-trione, 23S ribosomal RNA, 50S ribosomal protein L13, ...
Authors:Pellegrino, J, Lee, D.J, Fraser, J.S, Seiple, I.B.
Deposit date:2020-05-13
Release date:2020-06-17
Last modified:2020-10-07
Method:ELECTRON MICROSCOPY (2.75 Å)
Cite:Synthetic group A streptogramin antibiotics that overcome Vat resistance.
Nature, 586, 2020
6X3C
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BU of 6x3c by Molmil
Crystal structure of streptogramin A acetyltransferase VatA from Staphylococcus aureus in complex with streptogramin analog F1037 (47)
Descriptor: (3R,4R,5E,10E,12E,14S,16R,26aR)-16-fluoro-14-hydroxy-12-methyl-3-(propan-2-yl)-4-(prop-2-en-1-yl)-3,4,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,7H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,22-trione, CHLORIDE ION, MAGNESIUM ION, ...
Authors:Chaires, H.A, Fraser, J.S.
Deposit date:2020-05-21
Release date:2020-11-18
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (3.05 Å)
Cite:Synthetic group A streptogramin antibiotics that overcome Vat resistance.
Nature, 586, 2020
6X3J
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BU of 6x3j by Molmil
Crystal structure of streptogramin A acetyltransferase VatA from Staphylococcus aureus in complex with streptogramin analog F0224 (46)
Descriptor: (2R)-2-[(3S,4R,5E,10E,12E,14S,16R,26aR)-16-fluoro-14-hydroxy-4,12-dimethyl-1,7,22-trioxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl isoquinolin-3-ylcarbamate, CHLORIDE ION, MAGNESIUM ION, ...
Authors:Chaires, H.A, Fraser, J.S.
Deposit date:2020-05-21
Release date:2020-11-18
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Synthetic group A streptogramin antibiotics that overcome Vat resistance.
Nature, 586, 2020
7T10
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BU of 7t10 by Molmil
CryoEM structure of somatostatin receptor 2 in complex with somatostatin-14 and Gi3
Descriptor: Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(i) subunit alpha-3, ...
Authors:Robertson, M.J, Skinotis, G.
Deposit date:2021-11-30
Release date:2022-03-09
Last modified:2022-03-30
Method:ELECTRON MICROSCOPY (2.5 Å)
Cite:Plasticity in ligand recognition at somatostatin receptors.
Nat.Struct.Mol.Biol., 29, 2022
7T11
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BU of 7t11 by Molmil
CryoEM structure of somatostatin receptor 2 in complex with Octreotide and Gi3.
Descriptor: Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(i) subunit alpha-3, ...
Authors:Robertson, M.J, Skinotis, G.
Deposit date:2021-11-30
Release date:2022-03-09
Last modified:2022-03-30
Method:ELECTRON MICROSCOPY (2.7 Å)
Cite:Plasticity in ligand recognition at somatostatin receptors.
Nat.Struct.Mol.Biol., 29, 2022
6PCR
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BU of 6pcr by Molmil
E. coli 50S ribosome bound to compound 40o
Descriptor: (2R)-2-[(3S,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-1,7,16,22-tetraoxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl (2-bromopyridin-4-yl)carbamate, 23S ribosomal RNA, 50S ribosomal protein L13, ...
Authors:Pellegrino, J, Lee, D.J, Fraser, J.S, Seiple, I.B.
Deposit date:2019-06-18
Release date:2020-06-17
Last modified:2020-10-07
Method:ELECTRON MICROSCOPY (2.5 Å)
Cite:Synthetic group A streptogramin antibiotics that overcome Vat resistance.
Nature, 586, 2020
6PC5
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BU of 6pc5 by Molmil
E. coli 50S ribosome bound to compounds 46 and VS1
Descriptor: (2R)-2-[(3S,4R,5E,10E,12E,14S,16R,26aR)-16-fluoro-14-hydroxy-4,12-dimethyl-1,7,22-trioxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl isoquinolin-3-ylcarbamate, 23S ribosomal RNA, 50S ribosomal protein L13, ...
Authors:Pellegrino, J, Lee, D.J, Fraser, J.S, Seiple, I.B.
Deposit date:2019-06-16
Release date:2020-06-17
Last modified:2020-10-07
Method:ELECTRON MICROSCOPY (2.7 Å)
Cite:Synthetic group A streptogramin antibiotics that overcome Vat resistance.
Nature, 586, 2020
6PCS
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BU of 6pcs by Molmil
E. coli 50S ribosome bound to compound 40e
Descriptor: (2R)-2-[(3S,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-1,7,16,22-tetraoxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl [4-(trifluoromethyl)phenyl]carbamate, 23S ribosomal RNA, 50S ribosomal protein L13, ...
Authors:Pellegrino, J, Lee, D.J, Fraser, J.S, Seiple, I.B.
Deposit date:2019-06-18
Release date:2020-06-17
Last modified:2020-10-07
Method:ELECTRON MICROSCOPY (2.8 Å)
Cite:Synthetic group A streptogramin antibiotics that overcome Vat resistance.
Nature, 586, 2020
6PCQ
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BU of 6pcq by Molmil
E. coli 50S ribosome bound to VM2
Descriptor: (3R,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-3-(propan-2-yl)-8,9,14,15,24,25,26,26a-octahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,16,22(4H,17H)-tetrone, 23S ribosomal RNA, 50S ribosomal protein L13, ...
Authors:Pellegrino, J, Lee, D.J, Fraser, J.S, Seiple, I.B.
Deposit date:2019-06-18
Release date:2020-06-17
Last modified:2020-10-07
Method:ELECTRON MICROSCOPY (2.6 Å)
Cite:Synthetic group A streptogramin antibiotics that overcome Vat resistance.
Nature, 586, 2020
6PCT
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BU of 6pct by Molmil
E. coli 50S ribosome bound to compound 41q
Descriptor: (2S)-2-[(3S,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-1,7,16,22-tetraoxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl isoquinolin-3-ylcarbamate, 23S ribosomal RNA, 50S ribosomal protein L13, ...
Authors:Pellegrino, J, Lee, D.J, Fraser, J.S, Seiple, I.B.
Deposit date:2019-06-18
Release date:2020-06-17
Last modified:2020-10-07
Method:ELECTRON MICROSCOPY (2.8 Å)
Cite:Synthetic group A streptogramin antibiotics that overcome Vat resistance.
Nature, 586, 2020
6PC6
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BU of 6pc6 by Molmil
E. coli 50S ribosome bound to compound 47
Descriptor: (3R,4R,5E,10E,12E,14S,16R,26aR)-16-fluoro-14-hydroxy-12-methyl-3-(propan-2-yl)-4-(prop-2-en-1-yl)-3,4,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,7H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,22-trione, 23S ribosomal RNA, 50S ribosomal protein L13, ...
Authors:Pellegrino, J, Lee, D.J, Fraser, J.S, Seiple, I.B.
Deposit date:2019-06-16
Release date:2020-06-17
Last modified:2020-10-07
Method:ELECTRON MICROSCOPY (2.5 Å)
Cite:Synthetic group A streptogramin antibiotics that overcome Vat resistance.
Nature, 586, 2020
6PCH
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BU of 6pch by Molmil
E. coli 50S ribosome bound to compound 21
Descriptor: (3R,4R,5E,10E,12E,14S,26aR)-14-hydroxy-12-methyl-3-(propan-2-yl)-4-(prop-2-en-1-yl)-8,9,14,15,24,25,26,26a-octahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,16,22(4H,17H)-tetrone, 23S ribosomal RNA, 50S ribosomal protein L13, ...
Authors:Pellegrino, J, Lee, D.J, Fraser, J.S, Seiple, I.B.
Deposit date:2019-06-17
Release date:2020-06-17
Last modified:2020-10-07
Method:ELECTRON MICROSCOPY (2.9 Å)
Cite:Synthetic group A streptogramin antibiotics that overcome Vat resistance.
Nature, 586, 2020
6PC7
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BU of 6pc7 by Molmil
E. coli 50S ribosome bound to compound 46
Descriptor: (2R)-2-[(3S,4R,5E,10E,12E,14S,16R,26aR)-16-fluoro-14-hydroxy-4,12-dimethyl-1,7,22-trioxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl isoquinolin-3-ylcarbamate, 23S ribosomal RNA, 50S ribosomal protein L13, ...
Authors:Pellegrino, J, Lee, D.J, Fraser, J.S, Seiple, I.B.
Deposit date:2019-06-16
Release date:2020-06-17
Last modified:2020-10-07
Method:ELECTRON MICROSCOPY (2.5 Å)
Cite:Synthetic group A streptogramin antibiotics that overcome Vat resistance.
Nature, 586, 2020
6PC8
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BU of 6pc8 by Molmil
E. coli 50S ribosome bound to compound 40q
Descriptor: (2R)-2-[(3S,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-1,7,16,22-tetraoxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl isoquinolin-3-ylcarbamate, 23S ribosomal RNA, 50S ribosomal protein L13, ...
Authors:Pellegrino, J, Lee, D.J, Fraser, J.S, Seiple, I.B.
Deposit date:2019-06-16
Release date:2020-06-17
Last modified:2020-10-07
Method:ELECTRON MICROSCOPY (2.9 Å)
Cite:Synthetic group A streptogramin antibiotics that overcome Vat resistance.
Nature, 586, 2020
7MIH
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BU of 7mih by Molmil
Human CTPS2 bound to inhibitor R80
Descriptor: CTP synthase 2, GLUTAMINE, MAGNESIUM ION, ...
Authors:Lynch, E.M, Dimattia, M.A, Kollman, J.M.
Deposit date:2021-04-16
Release date:2021-10-13
Method:ELECTRON MICROSCOPY (2.8 Å)
Cite:Structural basis for isoform-specific inhibition of human CTPS1.
Proc.Natl.Acad.Sci.USA, 118, 2021
7MIG
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BU of 7mig by Molmil
Human CTPS1 bound to inhibitor T35
Descriptor: 2-{2-[(cyclopropanesulfonyl)amino]-1,3-thiazol-4-yl}-2-methyl-N-{5-[6-(trifluoromethyl)pyrazin-2-yl]pyridin-2-yl}propanamide, CTP synthase 1, GLUTAMINE, ...
Authors:Lynch, E.M, Dimattia, M.A, Kollman, J.M.
Deposit date:2021-04-16
Release date:2021-10-13
Method:ELECTRON MICROSCOPY (2.9 Å)
Cite:Structural basis for isoform-specific inhibition of human CTPS1.
Proc.Natl.Acad.Sci.USA, 118, 2021
7MH0
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BU of 7mh0 by Molmil
Human CTPS1 bound to CTP
Descriptor: CTP synthase 1, CYTIDINE-5'-TRIPHOSPHATE, MAGNESIUM ION
Authors:Lynch, E.M, Kollman, J.M.
Deposit date:2021-04-14
Release date:2021-10-13
Method:ELECTRON MICROSCOPY (6.2 Å)
Cite:Structural basis for isoform-specific inhibition of human CTPS1.
Proc.Natl.Acad.Sci.USA, 118, 2021
7MIV
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BU of 7miv by Molmil
Mouse CTPS2-I250T bound to inhibitor R80
Descriptor: CTP synthase 2, GLUTAMINE, MAGNESIUM ION, ...
Authors:Lynch, E.M, Dimattia, M.A, Kollman, J.M.
Deposit date:2021-04-17
Release date:2021-10-13
Method:ELECTRON MICROSCOPY (2.8 Å)
Cite:Structural basis for isoform-specific inhibition of human CTPS1.
Proc.Natl.Acad.Sci.USA, 118, 2021
7MII
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BU of 7mii by Molmil
Human CTPS2 bound to inhibitor T35
Descriptor: 2-{2-[(cyclopropanesulfonyl)amino]-1,3-thiazol-4-yl}-2-methyl-N-{5-[6-(trifluoromethyl)pyrazin-2-yl]pyridin-2-yl}propanamide, CTP synthase 2, GLUTAMINE, ...
Authors:Lynch, E.M, Dimattia, M.A, Kollman, J.M.
Deposit date:2021-04-16
Release date:2021-10-13
Method:ELECTRON MICROSCOPY (2.7 Å)
Cite:Structural basis for isoform-specific inhibition of human CTPS1.
Proc.Natl.Acad.Sci.USA, 118, 2021

 

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