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7RXF
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BU of 7rxf by Molmil
Multi-conformer model of Apo Ketosteroid Isomerase Y57F mutant from Pseudomonas Putida (pKSI) at 250 K
Descriptor: CHLORIDE ION, MAGNESIUM ION, Steroid Delta-isomerase
Authors:Yabukarski, F, Doukov, T, Herschlag, D.
Deposit date:2021-08-23
Release date:2022-11-09
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.16 Å)
Cite:Ensemble-function relationships to dissect mechanisms of enzyme catalysis.
Sci Adv, 8, 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
6TZD
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BU of 6tzd by Molmil
Crystal Structure of Ketosteroid Isomerase from Pseudomonas Putida (pKSI) bound to 4-Androstenedione at 280 K
Descriptor: 4-ANDROSTENE-3-17-DIONE, CHLORIDE ION, MAGNESIUM ION, ...
Authors:Yabukarski, F, Herschlag, D.
Deposit date:2019-08-12
Release date:2020-08-19
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.4507 Å)
Cite:Assessment of enzyme active site positioning and tests of catalytic mechanisms through X-ray-derived conformational ensembles.
Proc.Natl.Acad.Sci.USA, 117, 2020
6UBQ
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BU of 6ubq by Molmil
Crystal Structure of Ketosteroid Isomerase from Pseudomonas Putida (pKSI) bound to 4-Androstenedione at 100 K
Descriptor: 4-ANDROSTENE-3-17-DIONE, CHLORIDE ION, MAGNESIUM ION, ...
Authors:Yabukarski, F, Herschlag, D.
Deposit date:2019-09-12
Release date:2020-09-23
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.2991 Å)
Cite:Assessment of enzyme active site positioning and tests of catalytic mechanisms through X-ray-derived conformational ensembles.
Proc.Natl.Acad.Sci.USA, 117, 2020
6U4I
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BU of 6u4i by Molmil
Crystal Structure of Ketosteroid Isomerase from Pseudomonas Putida (pKSI) bound to Equilenin at 280 K
Descriptor: CHLORIDE ION, EQUILENIN, MAGNESIUM ION, ...
Authors:Yabukarski, F, Herschlag, D.
Deposit date:2019-08-25
Release date:2020-09-23
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Assessment of enzyme active site positioning and tests of catalytic mechanisms through X-ray-derived conformational ensembles.
Proc.Natl.Acad.Sci.USA, 117, 2020
6U5E
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BU of 6u5e by Molmil
RT XFEL structure of CypA solved using celloluse carrier media
Descriptor: Peptidyl-prolyl cis-trans isomerase A
Authors:Wolff, A.M, Nango, E, Nakane, T, Young, I.D, Brewster, A.S, Sugahara, M, Tanaka, R, Sauter, N.K, Tono, K, Iwata, S, Fraser, J.S, Thompson, M.C.
Deposit date:2019-08-27
Release date:2020-01-29
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.56 Å)
Cite:Comparing serial X-ray crystallography and microcrystal electron diffraction (MicroED) as methods for routine structure determination from small macromolecular crystals
Iucrj, 7, 2020
6U1Z
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BU of 6u1z by Molmil
Crystal Structure of Ketosteroid Isomerase from Pseudomonas Putida (pKSI) at 280 K
Descriptor: CHLORIDE ION, MAGNESIUM ION, Steroid Delta-isomerase
Authors:Yabukarski, F, Herschlag, D.
Deposit date:2019-08-18
Release date:2020-08-19
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.5005 Å)
Cite:Assessment of enzyme active site positioning and tests of catalytic mechanisms through X-ray-derived conformational ensembles.
Proc.Natl.Acad.Sci.USA, 117, 2020
6U5G
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BU of 6u5g by Molmil
MicroED structure of a FIB-milled CypA Crystal
Descriptor: Peptidyl-prolyl cis-trans isomerase A
Authors:Wolff, A.M, Martynowycz, M.W, Zhao, W, Gonen, T, Fraser, J.S, Thompson, M.C.
Deposit date:2019-08-27
Release date:2020-01-29
Last modified:2023-10-11
Method:ELECTRON CRYSTALLOGRAPHY (2.5 Å)
Cite:Comparing serial X-ray crystallography and microcrystal electron diffraction (MicroED) as methods for routine structure determination from small macromolecular crystals
Iucrj, 7, 2020
6U5D
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BU of 6u5d by Molmil
RT XFEL structure of CypA solved using LCP injection system
Descriptor: Peptidyl-prolyl cis-trans isomerase A
Authors:Wolff, A.M, Young, I.D, Sierra, R.G, Brewster, A.S, Koralek, J.D, Boutet, S, Sauter, N.K, Fraser, J.S, Thompson, M.C.
Deposit date:2019-08-27
Release date:2020-01-29
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Comparing serial X-ray crystallography and microcrystal electron diffraction (MicroED) as methods for routine structure determination from small macromolecular crystals
Iucrj, 7, 2020
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
7FQQ
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BU of 7fqq by Molmil
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000611a
Descriptor: (1R,3R,4S)-3-(methoxymethyl)-2-(methylsulfonyl)-2-azabicyclo[2.2.2]octan-4-ol, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1
Authors:Mehlman, T, Biel, J, Azeem, S.M, Nelson, E.R, Hossain, S, Dunnett, L.E, Paterson, N.G, Douangamath, A, Talon, R, Axford, D, Orins, H, von Delft, F, Keedy, D.A.
Deposit date:2022-10-19
Release date:2022-11-23
Last modified:2023-03-22
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B.
Elife, 12, 2023
7FRH
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BU of 7frh by Molmil
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with Z2856434762
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, N,N-dimethylpyridin-4-amine, Tyrosine-protein phosphatase non-receptor type 1
Authors:Mehlman, T, Biel, J, Azeem, S.M, Nelson, E.R, Hossain, S, Dunnett, L.E, Paterson, N.G, Douangamath, A, Talon, R, Axford, D, Orins, H, von Delft, F, Keedy, D.A.
Deposit date:2022-10-24
Release date:2022-11-23
Last modified:2023-03-29
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B.
Elife, 12, 2023
7FQV
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BU of 7fqv by Molmil
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with XST00000847b
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, N,N-dimethylpyridin-4-amine, Tyrosine-protein phosphatase non-receptor type 1
Authors:Mehlman, T, Biel, J, Azeem, S.M, Nelson, E.R, Hossain, S, Dunnett, L.E, Paterson, N.G, Douangamath, A, Talon, R, Axford, D, Orins, H, von Delft, F, Keedy, D.A.
Deposit date:2022-10-19
Release date:2022-11-23
Last modified:2023-03-22
Method:X-RAY DIFFRACTION (2.04 Å)
Cite:Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B.
Elife, 12, 2023
7FQP
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BU of 7fqp by Molmil
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000505a
Descriptor: (6R)-5,6-dihydro-1H-2,6-methano-1lambda~6~-1lambda~6~,2,5-benzothiadiazocine-1,1,4(3H)-trione, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1
Authors:Mehlman, T, Biel, J, Azeem, S.M, Nelson, E.R, Hossain, S, Dunnett, L.E, Paterson, N.G, Douangamath, A, Talon, R, Axford, D, Orins, H, von Delft, F, Keedy, D.A.
Deposit date:2022-10-19
Release date:2022-11-23
Last modified:2023-03-22
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B.
Elife, 12, 2023
7FRL
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BU of 7frl by Molmil
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with Z2856434917
Descriptor: 1-(3,4-dimethoxyphenyl)methanamine, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1
Authors:Mehlman, T, Biel, J, Azeem, S.M, Nelson, E.R, Hossain, S, Dunnett, L.E, Paterson, N.G, Douangamath, A, Talon, R, Axford, D, Orins, H, von Delft, F, Keedy, D.A.
Deposit date:2022-10-24
Release date:2022-11-23
Last modified:2023-03-29
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B.
Elife, 12, 2023

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