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Influenza polymerase A C-terminal domain of PA subunit with optimized small peptide inhibitor
Descriptor:	METHOXY-ETHOXYL, Peptide inhibitor (ASP-TYR-ASN-PRO-TYR-LEU-LEU-TYR-LEU-LYS), Polymerase acidic protein
Authors:	Radilova, K, Brynda, J.
Deposit date:	2022-04-29
Release date:	2022-10-26
Last modified:	2024-01-31
Method:	X-RAY DIFFRACTION (1.9 Å)
Cite:	Thermodynamic and structural characterization of an optimized peptide-based inhibitor of the influenza polymerase PA-PB1 subunit interaction. Antiviral Res., 208, 2022

5CMV

Ultrafast dynamics in myoglobin: dark-state, CO-ligated structure
Descriptor:	CARBON MONOXIDE, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:	Barends, T.R.M, Foucar, L, Ardevol, A, Nass, K.J, Aquila, A, Botha, S, Doak, R.B, Falahati, K, Hartmann, E, Hilpert, M, Heinz, M, Hoffmann, M.C, Koefinger, J, Koglin, J, Kovacsova, G, Liang, M, Milathianaki, D, Lemke, H.T, Reinstein, J, Roome, C.M, Shoeman, R.L, Williams, G.J, Burghardt, I, Hummer, G, Boutet, S, Schlichting, I.
Deposit date:	2015-07-17
Release date:	2015-09-16
Last modified:	2024-01-10
Method:	X-RAY DIFFRACTION (1.8 Å)
Cite:	Direct observation of ultrafast collective motions in CO myoglobin upon ligand dissociation. Science, 350, 2015

5CND

Ultrafast dynamics in myoglobin: 3 ps time delay
Descriptor:	CARBON MONOXIDE, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:	Barends, T.R.M, Foucar, L, Ardevol, A, Nass, K.J, Aquila, A, Botha, S, Doak, R.B, Falahati, K, Hartmann, E, Hilpert, M, Heinz, M, Hoffmann, M.C, Koefinger, J, Koglin, J, Kovacsova, G, Liang, M, Milathianaki, D, Lemke, H.T, Reinstein, J, Roome, C.M, Shoeman, R.L, Williams, G.J, Burghardt, I, Hummer, G, Boutet, S, Schlichting, I.
Deposit date:	2015-07-17
Release date:	2015-09-16
Last modified:	2024-01-10
Method:	X-RAY DIFFRACTION (1.8 Å)
Cite:	Direct observation of ultrafast collective motions in CO myoglobin upon ligand dissociation. Science, 350, 2015

5CN5

Ultrafast dynamics in myoglobin: 0 ps time delay
Descriptor:	CARBON MONOXIDE, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:	Barends, T.R.M, Foucar, L, Ardevol, A, Nass, K.J, Aquila, A, Botha, S, Doak, R.B, Falahati, K, Hartmann, E, Hilpert, M, Heinz, M, Hoffmann, M.C, Koefinger, J, Koglin, J, Kovacsova, G, Liang, M, Milathianaki, D, Lemke, H.T, Reinstein, J, Roome, C.M, Shoeman, R.L, Williams, G.J, Burghardt, I, Hummer, G, Boutet, S, Schlichting, I.
Deposit date:	2015-07-17
Release date:	2015-09-16
Last modified:	2024-01-10
Method:	X-RAY DIFFRACTION (1.8 Å)
Cite:	Direct observation of ultrafast collective motions in CO myoglobin upon ligand dissociation. Science, 350, 2015

5CN8

Ultrafast dynamics in myoglobin: 0.3 ps time delay
Descriptor:	CARBON MONOXIDE, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:	Barends, T.R.M, Foucar, L, Ardevol, A, Nass, K.J, Aquila, A, Botha, S, Doak, R.B, Falahati, K, Hartmann, E, Hilpert, M, Heinz, M, Hoffmann, M.C, Koefinger, J, Koglin, J, Kovacsova, G, Liang, M, Milathianaki, D, Lemke, H.T, Reinstein, J, Roome, C.M, Shoeman, R.L, Williams, G.J, Burghardt, I, Hummer, G, Boutet, S, Schlichting, I.
Deposit date:	2015-07-17
Release date:	2015-09-16
Last modified:	2024-01-10
Method:	X-RAY DIFFRACTION (1.8 Å)
Cite:	Direct observation of ultrafast collective motions in CO myoglobin upon ligand dissociation. Science, 350, 2015

5CNF

Ultrafast dynamics in myoglobin: 50 ps time delay
Descriptor:	CARBON MONOXIDE, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:	Barends, T.R.M, Foucar, L, Ardevol, A, Nass, K.J, Aquila, A, Botha, S, Doak, R.B, Falahati, K, Hartmann, E, Hilpert, M, Heinz, M, Hoffmann, M.C, Koefinger, J, Koglin, J, Kovacsova, G, Liang, M, Milathianaki, D, Lemke, H.T, Reinstein, J, Roome, C.M, Shoeman, R.L, Williams, G.J, Burghardt, I, Hummer, G, Boutet, S, Schlichting, I.
Deposit date:	2015-07-17
Release date:	2015-09-16
Last modified:	2024-01-10
Method:	X-RAY DIFFRACTION (1.8 Å)
Cite:	Direct observation of ultrafast collective motions in CO myoglobin upon ligand dissociation. Science, 350, 2015

5CN7

Ultrafast dynamics in myoglobin: 0.2 ps time delay
Descriptor:	CARBON MONOXIDE, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:	Barends, T.R.M, Foucar, L, Ardevol, A, Nass, K.J, Aquila, A, Botha, S, Doak, R.B, Falahati, K, Hartmann, E, Hilpert, M, Heinz, M, Hoffmann, M.C, Koefinger, J, Koglin, J, Kovacsova, G, Liang, M, Milathianaki, D, Lemke, H.T, Reinstein, J, Roome, C.M, Shoeman, R.L, Williams, G.J, Burghardt, I, Hummer, G, Boutet, S, Schlichting, I.
Deposit date:	2015-07-17
Release date:	2015-09-16
Last modified:	2024-01-10
Method:	X-RAY DIFFRACTION (1.8 Å)
Cite:	Direct observation of ultrafast collective motions in CO myoglobin upon ligand dissociation. Science, 350, 2015

5CNE

Ultrafast dynamics in myoglobin: 10 ps time delay
Descriptor:	CARBON MONOXIDE, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:	Barends, T.R.M, Foucar, L, Ardevol, A, Nass, K.J, Aquila, A, Botha, S, Doak, R.B, Falahati, K, Hartmann, E, Hilpert, M, Heinz, M, Hoffmann, M.C, Koefinger, J, Koglin, J, Kovacsova, G, Liang, M, Milathianaki, D, Lemke, H.T, Reinstein, J, Roome, C.M, Shoeman, R.L, Williams, G.J, Burghardt, I, Hummer, G, Boutet, S, Schlichting, I.
Deposit date:	2015-07-17
Release date:	2015-09-16
Last modified:	2024-01-10
Method:	X-RAY DIFFRACTION (1.8 Å)
Cite:	Direct observation of ultrafast collective motions in CO myoglobin upon ligand dissociation. Science, 350, 2015

4YMX

Crystal structure of the substrate binding protein of an amino acid ABC transporter
Descriptor:	ABC-type amino acid transport system, periplasmic component, ARGININE
Authors:	Ge, J, Yu, J, Yang, M.
Deposit date:	2015-03-07
Release date:	2015-04-22
Last modified:	2023-11-08
Method:	X-RAY DIFFRACTION (1.481 Å)
Cite:	Structural basis for substrate specificity of an amino acid ABC transporter Proc.Natl.Acad.Sci.USA, 112, 2015

5CN6

Ultrafast dynamics in myoglobin: 0.1 ps time delay
Descriptor:	CARBON MONOXIDE, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:	Barends, T.R.M, Foucar, L, Ardevol, A, Nass, K.J, Aquila, A, Botha, S, Doak, R.B, Falahati, K, Hartmann, E, Hilpert, M, Heinz, M, Hoffmann, M.C, Koefinger, J, Koglin, J, Kovacsova, G, Liang, M, Milathianaki, D, Lemke, H.T, Reinstein, J, Roome, C.M, Shoeman, R.L, Williams, G.J, Burghardt, I, Hummer, G, Boutet, S, Schlichting, I.
Deposit date:	2015-07-17
Release date:	2015-09-16
Last modified:	2024-01-10
Method:	X-RAY DIFFRACTION (1.8 Å)
Cite:	Direct observation of ultrafast collective motions in CO myoglobin upon ligand dissociation. Science, 350, 2015

5CNB

Ultrafast dynamics in myoglobin: 0.5 ps time delay
Descriptor:	CARBON MONOXIDE, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:	Barends, T.R.M, Foucar, L, Ardevol, A, Nass, K.J, Aquila, A, Botha, S, Doak, R.B, Falahati, K, Hartmann, E, Hilpert, M, Heinz, M, Hoffmann, M.C, Koefinger, J, Koglin, J, Kovacsova, G, Liang, M, Milathianaki, D, Lemke, H.T, Reinstein, J, Roome, C.M, Shoeman, R.L, Williams, G.J, Burghardt, I, Hummer, G, Boutet, S, Schlichting, I.
Deposit date:	2015-07-17
Release date:	2015-09-16
Last modified:	2024-01-10
Method:	X-RAY DIFFRACTION (1.8 Å)
Cite:	Direct observation of ultrafast collective motions in CO myoglobin upon ligand dissociation. Science, 350, 2015

5CN9

Ultrafast dynamics in myoglobin: 0.4 ps time delay
Descriptor:	CARBON MONOXIDE, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:	Barends, T.R.M, Foucar, L, Ardevol, A, Nass, K.J, Aquila, A, Botha, S, Doak, R.B, Falahati, K, Hartmann, E, Hilpert, M, Heinz, M, Hoffmann, M.C, Koefinger, J, Koglin, J, Kovacsova, G, Liang, M, Milathianaki, D, Lemke, H.T, Reinstein, J, Roome, C.M, Shoeman, R.L, Williams, G.J, Burghardt, I, Hummer, G, Boutet, S, Schlichting, I.
Deposit date:	2015-07-17
Release date:	2015-09-16
Last modified:	2024-01-10
Method:	X-RAY DIFFRACTION (1.8 Å)
Cite:	Direct observation of ultrafast collective motions in CO myoglobin upon ligand dissociation. Science, 350, 2015

5CNG

ultrafast dynamics in myoglobin: 150 ps time delay
Descriptor:	CARBON MONOXIDE, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:	Barends, T.R.M, Foucar, L, Ardevol, A, Nass, K, Aquila, A, Botha, S, Doak, R.B, Falahati, K, Hartmann, E, Hilpert, M, Heinz, M, Hoffmann, M, Koefinger, J, Koglin, J, Kovacsova, G, Liang, M, Milathianaki, D, Lemke, H.T, Reinstein, J, Roome, C.M, Shoeman, R.L, Williams, G.J, Burghardt, I, Hummer, G, Boutet, S, Schlichting, I.
Deposit date:	2015-07-17
Release date:	2015-09-16
Last modified:	2024-01-10
Method:	X-RAY DIFFRACTION (1.8 Å)
Cite:	Direct observation of ultrafast collective motions in CO myoglobin upon ligand dissociation. Science, 350, 2015

5CN4

Ultrafast dynamics in myoglobin: -0.1 ps time delay
Descriptor:	CARBON MONOXIDE, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:	Barends, T.R.M, Foucar, L, Ardevol, A, Nass, K.J, Aquila, A, Botha, S, Doak, R.B, Falahati, K, Hartmann, E, Hilpert, M, Heinz, M, Hoffmann, M.C, Koefinger, J, Koglin, J, Kovacsova, G, Liang, M, Milathianaki, D, Lemke, H.T, Reinstein, J, Roome, C.M, Shoeman, R.L, Williams, G.J, Burghardt, I, Hummer, G, Boutet, S, Schlichting, I.
Deposit date:	2015-07-17
Release date:	2015-09-16
Last modified:	2024-01-10
Method:	X-RAY DIFFRACTION (1.8 Å)
Cite:	Direct observation of ultrafast collective motions in CO myoglobin upon ligand dissociation. Science, 350, 2015

4YMV

Crystal structure of an amino acid ABC transporter with ATPs
Descriptor:	ABC-type amino acid transport system, permease component, ABC-type polar amino acid transport system, ...
Authors:	Ge, J, Yu, J, Yang, M.
Deposit date:	2015-03-07
Release date:	2015-04-22
Last modified:	2023-11-08
Method:	X-RAY DIFFRACTION (3.003 Å)
Cite:	Structural basis for substrate specificity of an amino acid ABC transporter Proc.Natl.Acad.Sci.USA, 112, 2015

4RGH

Human DNA Damage-Inducible Protein: From Protein Chemistry and 3D Structure to Deciphering its Cellular Role
Descriptor:	CHLORIDE ION, Protein DDI1 homolog 2
Authors:	Brynda, J, Grantz Saskova, K.
Deposit date:	2014-09-30
Release date:	2016-02-17
Last modified:	2024-02-28
Method:	X-RAY DIFFRACTION (1.9 Å)
Cite:	Human DNA Damage-Inducible Protein: From Protein Chemistry and 3D Structure to Deciphering its Cellular Role To be Published

5CNC

Ultrafast dynamics in myoglobin: 0.6 ps time delay
Descriptor:	CARBON MONOXIDE, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:	Barends, T.R.M, Foucar, L, Ardevol, A, Nass, K.J, Aquila, A, Botha, S, Doak, R.B, Falahati, K, Hartmann, E, Hilpert, M, Heinz, M, Hoffmann, M.C, Koefinger, J, Koglin, J, Kovacsova, G, Liang, M, Milathianaki, D, Lemke, H.T, Reinstein, J, Roome, C.M, Shoeman, R.L, Williams, G.J, Burghardt, I, Hummer, G, Boutet, S, Schlichting, I.
Deposit date:	2015-07-17
Release date:	2015-09-16
Last modified:	2024-01-10
Method:	X-RAY DIFFRACTION (1.8 Å)
Cite:	Direct observation of ultrafast collective motions in CO myoglobin upon ligand dissociation. Science, 350, 2015

5KK0

Synechocystis ACO mutant - T136A
Descriptor:	Apocarotenoid-15,15'-oxygenase, CHLORIDE ION, FE (II) ION
Authors:	Sui, X, Kiser, P.D, Palczewski, K.
Deposit date:	2016-06-20
Release date:	2016-07-13
Last modified:	2023-09-27
Method:	X-RAY DIFFRACTION (2.8 Å)
Cite:	Utilization of Dioxygen by Carotenoid Cleavage Oxygenases. J.Biol.Chem., 290, 2015

7RT1

Crystal Structure of KRAS G12D with compound 15 (4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol) bound
Descriptor:	4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ...
Authors:	Gunn, R.J, Thomas, N.C, Xiaolun, W, Lawson, J.D, Marx, M.A.
Deposit date:	2021-08-12
Release date:	2021-12-22
Last modified:	2024-03-06
Method:	X-RAY DIFFRACTION (1.27 Å)
Cite:	Identification of MRTX1133, a Noncovalent, Potent, and Selective KRAS G12D Inhibitor. J.Med.Chem., 65, 2022

7RT5

Crystal structure of KRAS G12D with compound 36 (4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidine) bound
Descriptor:	4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidine, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ...
Authors:	Gunn, R.J, Thomas, N.C, Xiaolun, W, Lawson, J.D, Marx, M.A.
Deposit date:	2021-08-12
Release date:	2021-12-22
Last modified:	2023-10-18
Method:	X-RAY DIFFRACTION (1.29 Å)
Cite:	Identification of MRTX1133, a Noncovalent, Potent, and Selective KRAS G12D Inhibitor. J.Med.Chem., 65, 2022

7RT2

Crystal Structure of KRAS G12D with compound 25 (4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol) bound
Descriptor:	1,2-ETHANEDIOL, 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol, GLYCEROL, ...
Authors:	Gunn, R.J, Thomas, N.C, Xiaolun, W, Lawson, J.D, Marx, M.A.
Deposit date:	2021-08-12
Release date:	2021-12-22
Last modified:	2024-03-06
Method:	X-RAY DIFFRACTION (1.59 Å)
Cite:	Identification of MRTX1133, a Noncovalent, Potent, and Selective KRAS G12D Inhibitor. J.Med.Chem., 65, 2022

7RT4

KRAS G12D in complex with Compound 5B (7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-4-(piperazin-1-yl)pyrido[4,3-d]pyrimidine)
Descriptor:	7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-4-(piperazin-1-yl)pyrido[4,3-d]pyrimidine, GLYCEROL, GUANOSINE-5'-DIPHOSPHATE, ...
Authors:	Gunn, R.J, Thomas, N.C, Xiaolun, W, Lawson, J.D, Marx, M.A.
Deposit date:	2021-08-12
Release date:	2021-12-22
Last modified:	2023-10-18
Method:	X-RAY DIFFRACTION (2.1 Å)
Cite:	Identification of MRTX1133, a Noncovalent, Potent, and Selective KRAS G12D Inhibitor. J.Med.Chem., 65, 2022

7RPZ

KRAS G12D in complex with MRTX-1133
Descriptor:	4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ...
Authors:	Gunn, R.J, Thomas, N.C, Xiaolun, W, Lawson, J.D, Marx, M.A.
Deposit date:	2021-08-05
Release date:	2021-12-22
Last modified:	2023-10-18
Method:	X-RAY DIFFRACTION (1.3 Å)
Cite:	Identification of MRTX1133, a Noncovalent, Potent, and Selective KRAS G12D Inhibitor. J.Med.Chem., 65, 2022

7RT3

Crystal Structure of KRAS G12D with compound 24 (4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S,4S,7aR)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol) bound
Descriptor:	4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S,4S,7aR)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ...
Authors:	Gunn, R.J, Thomas, N.C, Xiaolun, W, Lawson, J.D, Marx, M.A.
Deposit date:	2021-08-12
Release date:	2021-12-22
Last modified:	2024-03-06
Method:	X-RAY DIFFRACTION (1.56 Å)
Cite:	Identification of MRTX1133, a Noncovalent, Potent, and Selective KRAS G12D Inhibitor. J.Med.Chem., 65, 2022

4YMW

Crystal structure of an amino acid ABC transporter with histidines
Descriptor:	ABC-type amino acid transport system, permease component, ABC-type polar amino acid transport system, ...
Authors:	Ge, J, Yu, J, Yang, M.
Deposit date:	2015-03-07
Release date:	2015-04-22
Last modified:	2023-11-08
Method:	X-RAY DIFFRACTION (2.804 Å)
Cite:	Structural basis for substrate specificity of an amino acid ABC transporter Proc.Natl.Acad.Sci.USA, 112, 2015

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Total results:	1184
Displayed results:	25
Sorted by:	Hit score (from highest)