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8BS8
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BU of 8bs8 by Molmil
Bovine naive ultralong antibody AbD08 collected at 100K
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Heavy chain, Light chain
Authors:Clarke, J.D, Douangamath, A, Mikolajek, H, Stuart, D.I, Owens, R.J.
Deposit date:2022-11-24
Release date:2023-05-24
Last modified:2024-07-17
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:The impact of exchanging the light and heavy chains on the structures of bovine ultralong antibodies.
Acta Crystallogr.,Sect.F, 80, 2024
8P6H
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BU of 8p6h by Molmil
Bovine naive ultralong antibody AbBLV5B8* collected at 100K
Descriptor: Antibody BLV5B8* heavy chain, Antibody BLV5B8* light chain
Authors:Clarke, J.D, Douangamath, A, Mikolajek, H, Stuart, D.I, Owens, R.J.
Deposit date:2023-05-26
Release date:2024-07-10
Method:X-RAY DIFFRACTION (1.46 Å)
Cite:The impact of chain-exchange on bovine ultralong immunoglobulins.
Acta Crystallographica Section F, 2023
8P2T
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BU of 8p2t by Molmil
Bovine naive ultralong antibody AbD08* collected at 100K
Descriptor: (4R)-2-METHYLPENTANE-2,4-DIOL, Antibody D08* heavy chain, Antibody D08* light chain, ...
Authors:Clarke, J.D, Douangamath, A, Mikolajek, H, Stuart, D.I, Owens, R.J.
Deposit date:2023-05-16
Release date:2024-07-10
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:The impact of chain-exchange on bovine ultralong immunoglobulins.
Acta Crystallographica Section F, 2024
8CIF
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BU of 8cif by Molmil
Bovine naive ultralong antibody AbD08 collected at 293K
Descriptor: Heavy chain, Light chain
Authors:Clarke, J.D, Mikolajek, H, Stuart, D.I, Owens, R.J.
Deposit date:2023-02-09
Release date:2023-05-24
Last modified:2023-07-19
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Protein-to-structure pipeline for ambient-temperature in situ crystallography at VMXi.
Iucrj, 10, 2023
1BCI
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BU of 1bci by Molmil
C2 DOMAIN OF CYTOSOLIC PHOSPHOLIPASE A2, NMR, MINIMIZED AVERAGE STRUCTURE
Descriptor: CALCIUM ION, CYTOSOLIC PHOSPHOLIPASE A2
Authors:Xu, G.Y, Mcdonagh, T, Yu, H.A, Nalefski, E.A, Clark, J.D, Cumming, D.A.
Deposit date:1998-04-30
Release date:1998-11-25
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:Solution structure and membrane interactions of the C2 domain of cytosolic phospholipase A2.
J.Mol.Biol., 280, 1998
6GT3
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BU of 6gt3 by Molmil
Crystal Structure of the A2A-StaR2-bRIL562 in complex with AZD4635 at 2.0A resolution
Descriptor: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 6-(2-chloranyl-6-methyl-pyridin-4-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine, Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, ...
Authors:Borodovsky, A, Wang, Y, Deng, N, Ye, M, Stephen, T.L, Goodwin, K, Goodwin, R, Strittmatter, N, Shaw, J, Sachsenmeier, K, Clarke, J.D, Hay, C, Reimer, C, Andrews, S.P, Brown, G.A, Congreve, M, Cheng, R.K.Y, Dore, A.S, Mason, J.S, Marshall, F.H, Weir, M.P, Lyne, P, Woessner, R.
Deposit date:2018-06-15
Release date:2019-06-26
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2 Å)
Cite:Small molecule AZD4635 inhibitor of A2AR signaling rescues immune cell function including CD103+ dendritic cells enhancing anti-tumor immunity
J Immunother Cancer, 2020
1CJY
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BU of 1cjy by Molmil
HUMAN CYTOSOLIC PHOSPHOLIPASE A2
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, PROTEIN (CYTOSOLIC PHOSPHOLIPASE A2)
Authors:Dessen, A, Tang, J, Schmidt, H, Stahl, M, Clark, J.D, Seehra, J, Somers, W.S.
Deposit date:1999-04-20
Release date:2000-04-20
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Crystal structure of human cytosolic phospholipase A2 reveals a novel topology and catalytic mechanism.
Cell(Cambridge,Mass.), 97, 1999
6BBU
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BU of 6bbu by Molmil
Crystal Structure of JAK1 in complex with compound 25
Descriptor: N-{cis-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide, Tyrosine-protein kinase JAK1
Authors:Han, S.
Deposit date:2017-10-19
Release date:2018-01-17
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Identification of N-{cis-3-[Methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide (PF-04965842): A Selective JAK1 Clinical Candidate for the Treatment of Autoimmune Diseases.
J. Med. Chem., 61, 2018
6BBV
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BU of 6bbv by Molmil
Crystal Structure of JAK2 in complex with compound 25
Descriptor: N-{cis-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide, Tyrosine-protein kinase JAK2
Authors:Han, S.
Deposit date:2017-10-19
Release date:2018-01-17
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Identification of N-{cis-3-[Methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide (PF-04965842): A Selective JAK1 Clinical Candidate for the Treatment of Autoimmune Diseases.
J. Med. Chem., 61, 2018
6VNX
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BU of 6vnx by Molmil
Crystal structure of TYK2 kinase with compound 19
Descriptor: (1S)-2,2-difluoro-N-[(1S,5R,6R)-3-{5-fluoro-2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide, Non-receptor tyrosine-protein kinase TYK2
Authors:Vajdos, F.F.
Deposit date:2020-01-29
Release date:2020-04-08
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:Design and optimization of a series of 4-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amines: Dual inhibitors of TYK2 and JAK1.
Bioorg.Med.Chem., 28, 2020
6W8L
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BU of 6w8l by Molmil
Crystal structure of JAK1 kinase with compound 10
Descriptor: N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropanecarboxamide, Tyrosine-protein kinase JAK1
Authors:Vajdos, F.F.
Deposit date:2020-03-20
Release date:2020-04-08
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:Design and optimization of a series of 4-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amines: Dual inhibitors of TYK2 and JAK1.
Bioorg.Med.Chem., 28, 2020
6VNV
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BU of 6vnv by Molmil
Crystal structure of TYK2 kinase with compound 14
Descriptor: (1S,2S)-2-cyano-N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide, Non-receptor tyrosine-protein kinase TYK2
Authors:Vajdos, F.F.
Deposit date:2020-01-29
Release date:2020-04-08
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Design and optimization of a series of 4-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amines: Dual inhibitors of TYK2 and JAK1.
Bioorg.Med.Chem., 28, 2020
6X8E
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BU of 6x8e by Molmil
Crystal structure of JAK2 with Compound 11
Descriptor: Tyrosine-protein kinase JAK2, [3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile
Authors:Vajdos, F.F, Knafels, J.D.
Deposit date:2020-06-01
Release date:2020-11-25
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Discovery of Tyrosine Kinase 2 (TYK2) Inhibitor (PF-06826647) for the Treatment of Autoimmune Diseases.
J.Med.Chem., 63, 2020
6X8G
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BU of 6x8g by Molmil
Crystal structure of TYK2 with Compound 22
Descriptor: Non-receptor tyrosine-protein kinase TYK2, trans-3-(cyanomethyl)-3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}cyclobutane-1-carbonitrile
Authors:Vajdos, F.F, Knafels, J.D.
Deposit date:2020-06-01
Release date:2020-11-25
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:Discovery of Tyrosine Kinase 2 (TYK2) Inhibitor (PF-06826647) for the Treatment of Autoimmune Diseases.
J.Med.Chem., 63, 2020
6X8F
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BU of 6x8f by Molmil
Crystal structure of TYK2 with Compound 11
Descriptor: Non-receptor tyrosine-protein kinase TYK2, [3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile
Authors:Vajdos, F.F, Knafels, J.D.
Deposit date:2020-06-01
Release date:2020-11-25
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Discovery of Tyrosine Kinase 2 (TYK2) Inhibitor (PF-06826647) for the Treatment of Autoimmune Diseases.
J.Med.Chem., 63, 2020
6DBK
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BU of 6dbk by Molmil
Tyk2 with compound 8
Descriptor: 4-({4-[(1S,4S)-5-(cyanoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl}amino)-N-ethylbenzamide, Non-receptor tyrosine-protein kinase TYK2
Authors:Vajdos, F.F.
Deposit date:2018-05-03
Release date:2018-08-29
Last modified:2018-11-07
Method:X-RAY DIFFRACTION (2 Å)
Cite:Dual Inhibition of TYK2 and JAK1 for the Treatment of Autoimmune Diseases: Discovery of (( S)-2,2-Difluorocyclopropyl)((1 R,5 S)-3-(2-((1-methyl-1 H-pyrazol-4-yl)amino)pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (PF-06700841).
J. Med. Chem., 61, 2018
6DBM
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BU of 6dbm by Molmil
Tyk2 with compound 23
Descriptor: Non-receptor tyrosine-protein kinase TYK2, [(1S)-2,2-difluorocyclopropyl][(1R,5S)-3-{2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
Authors:Vajdos, F.F.
Deposit date:2018-05-03
Release date:2018-08-29
Last modified:2018-11-07
Method:X-RAY DIFFRACTION (2.368 Å)
Cite:Dual Inhibition of TYK2 and JAK1 for the Treatment of Autoimmune Diseases: Discovery of (( S)-2,2-Difluorocyclopropyl)((1 R,5 S)-3-(2-((1-methyl-1 H-pyrazol-4-yl)amino)pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (PF-06700841).
J. Med. Chem., 61, 2018
6DBN
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BU of 6dbn by Molmil
Jak1 with compound 23
Descriptor: Tyrosine-protein kinase JAK1, [(1S)-2,2-difluorocyclopropyl][(1R,5S)-3-{2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
Authors:Vajdos, F.F.
Deposit date:2018-05-03
Release date:2018-08-29
Last modified:2018-11-07
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:Dual Inhibition of TYK2 and JAK1 for the Treatment of Autoimmune Diseases: Discovery of (( S)-2,2-Difluorocyclopropyl)((1 R,5 S)-3-(2-((1-methyl-1 H-pyrazol-4-yl)amino)pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (PF-06700841).
J. Med. Chem., 61, 2018
6VNS
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BU of 6vns by Molmil
Crystal structure of TYK2 kinase with compound 13
Descriptor: (1R,2R)-2-cyano-N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide, Non-receptor tyrosine-protein kinase TYK2
Authors:Vajdos, F.F.
Deposit date:2020-01-29
Release date:2020-04-08
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Design and optimization of a series of 4-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amines: Dual inhibitors of TYK2 and JAK1.
Bioorg.Med.Chem., 28, 2020
6VNY
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BU of 6vny by Molmil
Crystal structure of TYK2 kinase with compound 10
Descriptor: N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropanecarboxamide, Non-receptor tyrosine-protein kinase TYK2
Authors:Vajdos, F.F.
Deposit date:2020-01-29
Release date:2020-04-08
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Design and optimization of a series of 4-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amines: Dual inhibitors of TYK2 and JAK1.
Bioorg.Med.Chem., 28, 2020
6XKR
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BU of 6xkr by Molmil
Structure of Sasanlimab Fab in complex with PD-1
Descriptor: GLYCEROL, Programmed cell death protein 1, Sasanlimab Fab Heavy chain, ...
Authors:Kimberlin, C.R, Chin, S.M.
Deposit date:2020-06-27
Release date:2020-09-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.59 Å)
Cite:Pharmacologic Properties and Preclinical Activity of Sasanlimab, A High-affinity Engineered Anti-Human PD-1 Antibody.
Mol.Cancer Ther., 19, 2020
7ZCK
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BU of 7zck by Molmil
Room temperature crystal structure of PhnD from Synechococcus MITS9220 in complex with phosphate
Descriptor: CHLORIDE ION, PHOSPHATE ION, Phosphonate ABC type transporter/ substrate binding component
Authors:Mikolajek, H, Shah, B.S, Paulsen, I.T, Sandy, J, Sanchez-Weatherby, J.
Deposit date:2022-03-28
Release date:2022-05-04
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Protein-to-structure pipeline for ambient-temperature in situ crystallography at VMXi.
Iucrj, 10, 2023
5TOZ
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BU of 5toz by Molmil
JAK3 with covalent inhibitor PF-06651600
Descriptor: 1-{(2S,5R)-2-methyl-5-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}propan-1-one, SULFATE ION, Tyrosine-protein kinase JAK3
Authors:Vajdos, F.F.
Deposit date:2016-10-19
Release date:2016-11-09
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Discovery of a JAK3-Selective Inhibitor: Functional Differentiation of JAK3-Selective Inhibition over pan-JAK or JAK1-Selective Inhibition.
ACS Chem. Biol., 11, 2016
8A9D
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BU of 8a9d by Molmil
Multicrystal room temperature structure of Lysozyme collected using a double multilayer monochromator.
Descriptor: Lysozyme, SODIUM ION
Authors:Sandy, J, Cheruvara, H, Mikolajek, H, Sanchez-Weatherby, J.
Deposit date:2022-06-28
Release date:2022-07-20
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Protein-to-structure pipeline for ambient-temperature in situ crystallography at VMXi.
Iucrj, 10, 2023
8AR9
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BU of 8ar9 by Molmil
Crystal to structure pipeline for ambient temperature, in situ crystallography at beamline VMXi
Descriptor: Nuclear receptor coactivator 7
Authors:Campeotto, I, Foster, T.
Deposit date:2022-08-15
Release date:2023-05-24
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.36 Å)
Cite:Protein-to-structure pipeline for ambient-temperature in situ crystallography at VMXi.
Iucrj, 10, 2023

 

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