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8AHI
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BU of 8ahi by Molmil
PAC-FragmentDEL: Photoactivated covalent capture of DNA encoded fragments for hit discovery
Descriptor: Serine/threonine-protein kinase PAK 4, ~{N}-methyl-1,3-benzothiazole-6-carboxamide
Authors:Baker, L.M, Murray, J.B, Hubbard, R.E.
Deposit date:2022-07-21
Release date:2022-09-14
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.69 Å)
Cite:PAC-FragmentDEL - photoactivated covalent capture of DNA-encoded fragments for hit discovery.
Rsc Med Chem, 13, 2022
1ULW
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BU of 1ulw by Molmil
Crystal structure of P450nor Ser73Gly/Ser75Gly mutant
Descriptor: Cytochrome P450 55A1, PROTOPORPHYRIN IX CONTAINING FE
Authors:Oshima, R, Fushinobu, S, Su, F, Li, Z, Takaya, N, Shoun, H.
Deposit date:2003-09-16
Release date:2004-10-05
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural evidence for direct hydride transfer from NADH to cytochrome P450nor
J.Mol.Biol., 342, 2004
3ROK
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BU of 3rok by Molmil
Crystal structure of human CD38 in complex with compound CZ-27
Descriptor: 5-O-[(S)-butoxy(hydroxy)phosphoryl]-2-deoxy-2-fluoro-alpha-D-arabinofuranose, ADP-ribosyl cyclase 1
Authors:Zhang, H, Lee, H.C, Hao, Q.
Deposit date:2011-04-26
Release date:2011-12-21
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Catalysis-based inhibitors of the calcium signaling function of CD38.
Biochemistry, 51, 2012
1XQD
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BU of 1xqd by Molmil
Crystal structure of P450NOR complexed with 3-pyridinealdehyde adenine dinucleotide
Descriptor: CYTOCHROME P450 55A1, NICOTINIC ACID ADENINE DINUCLEOTIDE, PROTOPORPHYRIN IX CONTAINING FE
Authors:Oshima, R, Fushinobu, S, Takaya, N, Su, F, Wakagi, T, Shoun, H.
Deposit date:2004-10-12
Release date:2004-10-26
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structural evidence for direct hydride transfer from NADH to cytochrome P450nor
J.Mol.Biol., 342, 2004
3ROQ
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BU of 3roq by Molmil
Crystal structure of human CD38 in complex with compound CZ-46
Descriptor: (2R,3R,4S,5S)-4-fluoro-3,5-dihydroxytetrahydrofuran-2-yl 2-phenylethyl hydrogen (S)-phosphate, ADP-ribosyl cyclase 1
Authors:Zhang, H, Lee, H.C, Hao, Q.
Deposit date:2011-04-26
Release date:2011-12-21
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Catalysis-based inhibitors of the calcium signaling function of CD38.
Biochemistry, 51, 2012
3ROM
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BU of 3rom by Molmil
Crystal structure of human CD38 in complex with compound CZ-48
Descriptor: 2-deoxy-2-fluoro-5-O-thiophosphono-alpha-D-arabinofuranose, ADP-ribosyl cyclase 1
Authors:Zhang, H, Lee, H.C, Hao, Q.
Deposit date:2011-04-26
Release date:2011-12-21
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.04 Å)
Cite:Catalysis-based inhibitors of the calcium signaling function of CD38.
Biochemistry, 51, 2012
3NCG
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BU of 3ncg by Molmil
Activated Calcium-Dependent Protein Kinase 1 from Cryptosporidium parvum (CpCDPK1) in complex with bumped kinase inhibitor NM-PP1
Descriptor: 1-(1-methylethyl)-3-(naphthalen-1-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, CALCIUM ION, Calmodulin-domain protein kinase 1
Authors:Larson, E.T, Merritt, E.A, Medical Structural Genomics of Pathogenic Protozoa (MSGPP)
Deposit date:2010-06-04
Release date:2010-07-21
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.49 Å)
Cite:Discovery of Potent and Selective Inhibitors of Calcium-Dependent Protein Kinase 1 (CDPK1) from C. parvum and T. gondii.
ACS Med Chem Lett, 1, 2010
3NYV
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BU of 3nyv by Molmil
Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with non-specific inhibitor WHI-P180
Descriptor: 4-[3-HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE, Calmodulin-domain protein kinase 1
Authors:Larson, E.T, Merritt, E.A, Medical Structural Genomics of Pathogenic Protozoa (MSGPP)
Deposit date:2010-07-15
Release date:2010-07-28
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Binding modes of non-specific inhibitors of Calcium-Dependent Protein Kinase 1 (CDPK1) from T. gondii and C. parvum
To be Published
6ZI9
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BU of 6zi9 by Molmil
Ultrafast Structural Response to Charge Redistribution Within a Photosynthetic Reaction Centre - 300 ps (b) structure
Descriptor: 15-cis-1,2-dihydroneurosporene, BACTERIOCHLOROPHYLL B, BACTERIOPHEOPHYTIN B, ...
Authors:Baath, P, Dods, R, Braenden, G, Neutze, R.
Deposit date:2020-06-25
Release date:2020-12-09
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Ultrafast structural changes within a photosynthetic reaction centre.
Nature, 589, 2021
7X2A
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BU of 7x2a by Molmil
MERS-CoV spike complex with S41 neutralizing antibody Fab Class1 (1u2d RBD with 1Fab)
Descriptor: MERS-CoV Spike glycoprotein, antibody S41 heavy chain, antibody S41 light chain
Authors:Zeng, J.W, Zhang, S.Y, Zhou, H.X, Wang, X.W.
Deposit date:2022-02-25
Release date:2022-11-09
Last modified:2022-11-23
Method:ELECTRON MICROSCOPY (2.49 Å)
Cite:Cryoelectron microscopy structures of a human neutralizing antibody bound to MERS-CoV spike glycoprotein.
Front Microbiol, 13, 2022
7X26
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BU of 7x26 by Molmil
S41 neutralizing antibody Fab(MERS-CoV)
Descriptor: Spike glycoprotein, antibody S41 heavy chain, antibody S41 light chain
Authors:Zeng, J.W, Zhang, S.Y, Wang, X.W.
Deposit date:2022-02-25
Release date:2022-11-09
Last modified:2022-11-23
Method:ELECTRON MICROSCOPY (3.685 Å)
Cite:Cryoelectron microscopy structures of a human neutralizing antibody bound to MERS-CoV spike glycoprotein.
Front Microbiol, 13, 2022
7X29
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BU of 7x29 by Molmil
MERS-CoV spike complex with S41 neutralizing antibody Fab Class2 (1u2d RBD with 2Fab)
Descriptor: Spike glycoprotein, antibody S41 heavy chain, antibody S41 light chain
Authors:Zeng, J.W, Zhang, S.Y, Zhou, H.X, Wang, X.W.
Deposit date:2022-02-25
Release date:2022-11-09
Last modified:2022-11-23
Method:ELECTRON MICROSCOPY (2.49 Å)
Cite:Cryoelectron microscopy structures of a human neutralizing antibody bound to MERS-CoV spike glycoprotein.
Front Microbiol, 13, 2022
7X28
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BU of 7x28 by Molmil
MERS-CoV spike complex with S41 neutralizing antibody Fab Class3 (2u1d RBD with 2Fab)
Descriptor: Spike glycoprotein, antibody S41 heavy chain, antibody S41 light chain
Authors:Zeng, J.W, Zhang, S.Y, Zhou, H.X, Wang, X.W.
Deposit date:2022-02-25
Release date:2023-01-18
Last modified:2023-01-25
Method:ELECTRON MICROSCOPY (2.49 Å)
Cite:Cryoelectron microscopy structures of a human neutralizing antibody bound to MERS-CoV spike glycoprotein.
Front Microbiol, 13, 2022
4ETC
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BU of 4etc by Molmil
Lysozyme, room temperature, 24 kGy dose
Descriptor: CHLORIDE ION, Lysozyme C, SODIUM ION
Authors:Boutet, S, Lomb, L, Williams, G, Barends, T, Aquila, A, Doak, R.B, Weierstall, U, DePonte, D, Steinbrener, J, Shoeman, R, Messerschmidt, M, Barty, A, White, T, Kassemeyer, S, Kirian, R, Seibert, M, Montanez, P, Kenney, C, Herbst, R, Hart, P, Pines, J, Haller, G, Gruner, S, Philllip, H, Tate, M, Hromalik, M, Koerner, L, van Bakel, N, Morse, J, Ghonsalves, W, Arnlund, D, Bogan, M, Calemann, C, Fromme, R, Hampton, C, Hunter, M, Johansson, L, Katona, G, Kupitz, C, Liang, M, Martin, A, Nass, K, Redecke, L, Stellato, F, Timneanu, N, Wang, D, Zatsepin, N, Schafer, D, Defever, K, Neutze, R, Fromme, P, Spence, J, Chapman, H, Schlichting, I.
Deposit date:2012-04-24
Release date:2012-06-13
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (1.906 Å)
Cite:High-resolution protein structure determination by serial femtosecond crystallography.
Science, 337, 2012
6ZID
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BU of 6zid by Molmil
Ultrafast Structural Response to Charge Redistribution Within a Photosynthetic Reaction Centre - 5 ps (b) structure
Descriptor: 15-cis-1,2-dihydroneurosporene, BACTERIOCHLOROPHYLL B, BACTERIOPHEOPHYTIN B, ...
Authors:Baath, P, Dods, R, Braenden, G, Neutze, R.
Deposit date:2020-06-25
Release date:2020-12-09
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Ultrafast structural changes within a photosynthetic reaction centre.
Nature, 589, 2021
6ZI4
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BU of 6zi4 by Molmil
Ultrafast Structural Response to Charge Redistribution Within a Photosynthetic Reaction Centre - 5 ps (a) structure
Descriptor: 15-cis-1,2-dihydroneurosporene, BACTERIOCHLOROPHYLL B, BACTERIOPHEOPHYTIN B, ...
Authors:Baath, P, Dods, R, Braenden, G, Neutze, R.
Deposit date:2020-06-24
Release date:2020-12-09
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Ultrafast structural changes within a photosynthetic reaction centre.
Nature, 589, 2021
4ETB
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BU of 4etb by Molmil
lysozyme, room temperature, 200 kGy dose
Descriptor: CHLORIDE ION, Lysozyme C
Authors:Boutet, S, Lomb, L, Williams, G, Barends, T, Aquila, A, Doak, R.B, Weierstall, U, DePonte, D, Steinbrener, J, Shoeman, R, Messerschmidt, M, Barty, A, White, T, Kassemeyer, S, Kirian, R, Seibert, M, Montanez, P, Kenney, C, Herbst, R, Hart, P, Pines, J, Haller, G, Gruner, S, Philllip, H, Tate, M, Hromalik, M, Koerner, L, van Bakel, N, Morse, J, Ghonsalves, W, Arnlund, D, Bogan, M, Calemann, C, Fromme, R, Hampton, C, Hunter, M, Johansson, L, Katona, G, Kupitz, C, Liang, M, Martin, A, Nass, K, Redecke, L, Stellato, F, Timneanu, N, Wang, D, Zatsepin, N, Schafer, D, Defever, K, Neutze, R, Fromme, P, Spence, J, Chapman, H, Schlichting, I.
Deposit date:2012-04-24
Release date:2012-06-13
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (1.908 Å)
Cite:High-resolution protein structure determination by serial femtosecond crystallography.
Science, 337, 2012
6ZI5
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BU of 6zi5 by Molmil
Ultrafast Structural Response to Charge Redistribution Within a Photosynthetic Reaction Centre - 300 ps (a) structure
Descriptor: 15-cis-1,2-dihydroneurosporene, BACTERIOCHLOROPHYLL B, BACTERIOPHEOPHYTIN B, ...
Authors:Baath, P, Dods, R, Braenden, G, Neutze, R.
Deposit date:2020-06-24
Release date:2020-12-09
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Ultrafast structural changes within a photosynthetic reaction centre.
Nature, 589, 2021
5NHH
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BU of 5nhh by Molmil
Human Erk2 with an Erk1/2 inhibitor
Descriptor: 5-(2-methoxyethyl)-2-[2-(oxan-4-ylamino)pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one, Mitogen-activated protein kinase 1, SULFATE ION
Authors:Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M.
Deposit date:2017-03-21
Release date:2017-04-19
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point.
J. Med. Chem., 60, 2017
5NHO
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BU of 5nho by Molmil
Human Erk2 with an Erk1/2 inhibitor
Descriptor: (6~{S})-5-(2-methoxyethyl)-6-methyl-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one, Mitogen-activated protein kinase 1, SULFATE ION
Authors:Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M.
Deposit date:2017-03-22
Release date:2017-04-19
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.24 Å)
Cite:Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point.
J. Med. Chem., 60, 2017
6ZIA
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BU of 6zia by Molmil
Ultrafast Structural Response to Charge Redistribution Within a Photosynthetic Reaction Centre - 8 us structure
Descriptor: 15-cis-1,2-dihydroneurosporene, BACTERIOCHLOROPHYLL B, BACTERIOPHEOPHYTIN B, ...
Authors:Baath, P, Dods, R, Braenden, G, Neutze, R.
Deposit date:2020-06-25
Release date:2020-12-09
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Ultrafast structural changes within a photosynthetic reaction centre.
Nature, 589, 2021
5NGU
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BU of 5ngu by Molmil
Human Erk2 with an Erk1/2 inhibitor
Descriptor: 2-[2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one, Mitogen-activated protein kinase 1, SULFATE ION
Authors:Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M.
Deposit date:2017-03-20
Release date:2017-04-19
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.74 Å)
Cite:Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point.
J. Med. Chem., 60, 2017
5NHV
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BU of 5nhv by Molmil
Human Erk2 with an Erk1/2 inhibitor
Descriptor: 7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydro-2~{H}-pyrrolo[1,2-a]pyrazin-1-one, Mitogen-activated protein kinase 1, SULFATE ION
Authors:Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M.
Deposit date:2017-03-22
Release date:2017-04-19
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point.
J. Med. Chem., 60, 2017
4ETE
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BU of 4ete by Molmil
Lysozyme, room-temperature, rotating anode, 0.0021 MGy
Descriptor: CHLORIDE ION, Lysozyme C
Authors:Boutet, S, Lomb, L, Williams, G, Barends, T, Aquila, A, Doak, R.B, Weierstall, U, DePonte, D, Steinbrener, J, Shoeman, R, Messerschmidt, M, Barty, A, White, T, Kassemeyer, S, Kirian, R, Seibert, M, Montanez, P, Kenney, C, Herbst, R, Hart, P, Pines, J, Haller, G, Gruner, S, Philllip, H, Tate, M, Hromalik, M, Koerner, L, van Bakel, N, Morse, J, Ghonsalves, W, Arnlund, D, Bogan, M, Calemann, C, Fromme, R, Hampton, C, Hunter, M, Johansson, L, Katona, G, Kupitz, C, Liang, M, Martin, A, Nass, K, Redecke, L, Stellato, F, Timneanu, N, Wang, D, Zatsepin, N, Schafer, D, Defever, K, Neutze, R, Fromme, P, Spence, J, Chapman, H, Schlichting, I.
Deposit date:2012-04-24
Release date:2012-06-13
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (1.905 Å)
Cite:High-resolution protein structure determination by serial femtosecond crystallography.
Science, 337, 2012
7CCE
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BU of 7cce by Molmil
crystal structure of Arabidopsis AIPP3 BAH domain in complex with an H3K27me3 peptide
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Bromo-adjacent homology (BAH) domain-containing protein, Histone H3.2
Authors:Yuan, J, Du, J.
Deposit date:2020-06-17
Release date:2020-12-16
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.404 Å)
Cite:Coupling of H3K27me3 recognition with transcriptional repression through the BAH-PHD-CPL2 complex in Arabidopsis.
Nat Commun, 11, 2020

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