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7OOX
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BU of 7oox by Molmil
Crystal structure of PIM1 in complex with ARC-3126
Descriptor: 1,2-ETHANEDIOL, Inhibitor ARC-3126, PHOSPHATE ION, ...
Authors:Chaikuad, A, Dixon-Clarke, S.E, Nonga, O.E, Uri, A, Bullock, A, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2021-05-28
Release date:2021-08-04
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Crystal Structure-Guided Design of Bisubstrate Inhibitors and Photoluminescent Probes for Protein Kinases of the PIM Family.
Molecules, 26, 2021
7OOV
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BU of 7oov by Molmil
Crystal structure of PIM1 in complex with ARC-1411
Descriptor: 1,2-ETHANEDIOL, Inhibitor ARC-1411, SULFATE ION, ...
Authors:Chaikuad, A, Dixon-Clarke, S.E, Nonga, O.E, Uri, A, Bullock, A, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2021-05-28
Release date:2021-08-04
Last modified:2024-04-10
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Crystal Structure-Guided Design of Bisubstrate Inhibitors and Photoluminescent Probes for Protein Kinases of the PIM Family.
Molecules, 26, 2021
7OOW
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BU of 7oow by Molmil
Crystal structure of PIM1 in complex with ARC-1415
Descriptor: 1,2-ETHANEDIOL, INHIBITOR ARC-1415, MAGNESIUM ION, ...
Authors:Chaikuad, A, Dixon-Clarke, S.E, Nonga, O.E, Uri, A, Bullock, A, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2021-05-28
Release date:2021-08-04
Last modified:2024-04-10
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Crystal Structure-Guided Design of Bisubstrate Inhibitors and Photoluminescent Probes for Protein Kinases of the PIM Family.
Molecules, 26, 2021
6Y4U
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BU of 6y4u by Molmil
Crystal structure of p38 in complex with SR65
Descriptor: 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-(pentan-3-ylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14
Authors:Chaikuad, A, Roehm, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2020-02-23
Release date:2020-03-04
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Selective targeting of the alpha C and DFG-out pocket in p38 MAPK.
Eur.J.Med.Chem., 208, 2020
6Y4T
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BU of 6y4t by Molmil
Crystal structure of p38 in complex with SR63.
Descriptor: 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-1-[[(2~{S})-butan-2-yl]amino]-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14
Authors:Chaikuad, A, Roehm, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2020-02-23
Release date:2020-03-04
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Selective targeting of the alpha C and DFG-out pocket in p38 MAPK.
Eur.J.Med.Chem., 208, 2020
6Y4V
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BU of 6y4v by Molmil
Crystal structure of p38 in complex with SR68
Descriptor: 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(3-methylbutylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14
Authors:Chaikuad, A, Roehm, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2020-02-23
Release date:2020-03-04
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Selective targeting of the alpha C and DFG-out pocket in p38 MAPK.
Eur.J.Med.Chem., 208, 2020
6YK7
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BU of 6yk7 by Molmil
Crystal structure of p38 in complex with SR43
Descriptor: 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(ethylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14
Authors:Chaikuad, A, Roehm, S, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2020-04-05
Release date:2020-04-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Selective targeting of the alpha C and DFG-out pocket in p38 MAPK.
Eur.J.Med.Chem., 208, 2020
6Y4X
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BU of 6y4x by Molmil
Crystal structure of p38 in complex with SR72
Descriptor: 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-1-[2-(4-chlorophenyl)ethylamino]-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14
Authors:Chaikuad, A, Roehm, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2020-02-23
Release date:2020-03-04
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Selective targeting of the alpha C and DFG-out pocket in p38 MAPK.
Eur.J.Med.Chem., 208, 2020
6Y4W
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BU of 6y4w by Molmil
Crystal structure of p38 in complex with SR69
Descriptor: 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(cyclohexylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14
Authors:Chaikuad, A, Roehm, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2020-02-23
Release date:2020-03-04
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Selective targeting of the alpha C and DFG-out pocket in p38 MAPK.
Eur.J.Med.Chem., 208, 2020
6Y6H
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BU of 6y6h by Molmil
Crystal structure of STK17b (DRAK2) in complex with UNC-AP-194 probe
Descriptor: 1,2-ETHANEDIOL, 2-[6-(1-benzothiophen-2-yl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanoic acid, Serine/threonine-protein kinase 17B
Authors:Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Drewry, D, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2020-02-26
Release date:2020-03-11
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:A Chemical Probe for Dark Kinase STK17B Derives Its Potency and High Selectivity through a Unique P-Loop Conformation.
J.Med.Chem., 63, 2020
6Y6F
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BU of 6y6f by Molmil
Crystal structure of STK17B (DRAK2) in complex with PKIS43
Descriptor: 1,2-ETHANEDIOL, 2-[6-(4-methylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanoic acid, Serine/threonine-protein kinase 17B
Authors:Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Drewry, D, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2020-02-26
Release date:2020-03-11
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:A Chemical Probe for Dark Kinase STK17B Derives Its Potency and High Selectivity through a Unique P-Loop Conformation.
J.Med.Chem., 63, 2020
4NR9
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BU of 4nr9 by Molmil
Crystal Structure of the bromodomain of human BAZ2B in complex with acetylated lysine
Descriptor: 1,2-ETHANEDIOL, Bromodomain adjacent to zinc finger domain protein 2B, N(6)-ACETYLLYSINE
Authors:Chaikuad, A, Felletar, I, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2013-11-26
Release date:2013-12-25
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Targeting low-druggability bromodomains: fragment based screening and inhibitor design against the BAZ2B bromodomain.
J.Med.Chem., 56, 2013
4OUC
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BU of 4ouc by Molmil
Structure of human haspin in complex with histone H3 substrate
Descriptor: (2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL, 1,2-ETHANEDIOL, Histone H3.2, ...
Authors:Chaikuad, A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2014-02-15
Release date:2014-04-16
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Modulation of the chromatin phosphoproteome by the haspin protein kinase.
Mol Cell Proteomics, 13, 2014
4NRA
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BU of 4nra by Molmil
Crystal Structure of the bromodomain of human BAZ2B in complex with compound-6 E11322
Descriptor: 1,2-ETHANEDIOL, 1-(8-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)ethanone, Bromodomain adjacent to zinc finger domain protein 2B
Authors:Chaikuad, A, Felletar, I, Ferguson, F.M, Filippakopoulos, P, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2013-11-26
Release date:2013-12-25
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Targeting low-druggability bromodomains: fragment based screening and inhibitor design against the BAZ2B bromodomain.
J.Med.Chem., 56, 2013
3KHU
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BU of 3khu by Molmil
Crystal structure of human UDP-glucose dehydrogenase Glu161Gln, in complex with thiohemiacetal intermediate
Descriptor: 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, UDP-glucose 6-dehydrogenase, ...
Authors:Chaikuad, A, Egger, S, Yue, W.W, Guo, K, Sethi, R, Filippakopoulos, P, Muniz, J.R.C, von Delft, F, Bountra, C, Arrowsmith, C.H, Weigelt, J, Edwards, A.M, Kavanagh, K.L, Nidetzky, B, Oppermann, U, Structural Genomics Consortium (SGC)
Deposit date:2009-10-30
Release date:2009-11-17
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural and Kinetic Evidence That Catalytic Reaction of Human UDP-glucose 6-Dehydrogenase Involves Covalent Thiohemiacetal and Thioester Enzyme Intermediates.
J.Biol.Chem., 287, 2012
6RU8
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BU of 6ru8 by Molmil
Crystal structure of Casein Kinase I delta (CK1d) in complex with triple phosphorylated p63 PAD3P peptide
Descriptor: 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, Casein kinase I isoform delta, ...
Authors:Chaikuad, A, Tuppi, M, Gebel, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Dotsch, V, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2019-05-27
Release date:2020-05-13
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:p63 uses a switch-like mechanism to set the threshold for induction of apoptosis.
Nat.Chem.Biol., 16, 2020
6RU7
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BU of 6ru7 by Molmil
Crystal structure of Casein Kinase I delta (CK1d) in complex with double phosphorylated p63 PAD2P peptide
Descriptor: 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, Casein kinase I isoform delta, ...
Authors:Chaikuad, A, Tuppi, M, Gebel, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Dotsch, V, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2019-05-27
Release date:2020-05-13
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:p63 uses a switch-like mechanism to set the threshold for induction of apoptosis.
Nat.Chem.Biol., 16, 2020
6RU6
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BU of 6ru6 by Molmil
Crystal structure of Casein Kinase I delta (CK1d) in complex with monophosphorylated p63 PAD1P peptide
Descriptor: 1,2-ETHANEDIOL, Casein kinase I isoform delta, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, ...
Authors:Chaikuad, A, Tuppi, M, Gebel, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Dotsch, V, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2019-05-27
Release date:2020-05-13
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:p63 uses a switch-like mechanism to set the threshold for induction of apoptosis.
Nat.Chem.Biol., 16, 2020
6SFI
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BU of 6sfi by Molmil
Crystal structure of p38 alpha in complex with compound 75 (MCP33)
Descriptor: Mitogen-activated protein kinase 14, ~{N}-[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]-2-[[[1-(2-methylphenyl)pyrazol-4-yl]carbonylamino]methyl]-1,3-thiazole-5-carboxamide
Authors:Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2019-08-01
Release date:2019-09-11
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Fast Iterative Synthetic Approach toward Identification of Novel Highly Selective p38 MAP Kinase Inhibitors.
J.Med.Chem., 62, 2019
6SFJ
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BU of 6sfj by Molmil
Crystal structure of p38 alpha in complex with compound 77 (MCP41)
Descriptor: Mitogen-activated protein kinase 14, ~{N}-[5-[[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]-2-methyl-phenyl]-1-(2-methylphenyl)pyrazole-4-carboxamide
Authors:Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2019-08-01
Release date:2019-09-11
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Fast Iterative Synthetic Approach toward Identification of Novel Highly Selective p38 MAP Kinase Inhibitors.
J.Med.Chem., 62, 2019
3II7
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BU of 3ii7 by Molmil
Crystal structure of the kelch domain of human KLHL7
Descriptor: 1,2-ETHANEDIOL, Kelch-like protein 7
Authors:Chaikuad, A, Thangaratnarajah, C, Cooper, C.D.O, Ugochukwu, E, Muniz, J.R.C, Krojer, T, Sethi, R, Pike, A.C.W, Filippakopoulos, P, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S, Bullock, A, Structural Genomics Consortium (SGC)
Deposit date:2009-07-31
Release date:2009-08-25
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:Structural basis for Cul3 protein assembly with the BTB-Kelch family of E3 ubiquitin ligases.
J.Biol.Chem., 288, 2013
3Q4U
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BU of 3q4u by Molmil
Crystal structure of the ACVR1 kinase domain in complex with LDN-193189
Descriptor: 1,2-ETHANEDIOL, 4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline, Activin receptor type-1, ...
Authors:Chaikuad, A, Sanvitale, C, Cooper, C.D.O, Mahajan, P, Daga, N, Petrie, K, Alfano, I, Gileadi, O, Fedorov, O, Allerston, C.K, Krojer, T, Vollmar, M, von Delft, F, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A, Structural Genomics Consortium (SGC)
Deposit date:2010-12-24
Release date:2011-02-09
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:A new class of small molecule inhibitor of BMP signaling.
Plos One, 8, 2013
3Q4T
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BU of 3q4t by Molmil
Crystal structure of Activin receptor type-IIA (ACVR2A) kinase domain in complex with dorsomorphin
Descriptor: 1,2-ETHANEDIOL, 6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidine, Activin receptor type-2A, ...
Authors:Chaikuad, A, Alfano, I, Mahajan, P, Cooper, C.D.O, Sanvitale, C, Vollmar, M, Krojer, T, Muniz, J.R.C, Raynor, J, von Delft, F, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A, Structural Genomics Consortium (SGC)
Deposit date:2010-12-24
Release date:2011-02-09
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Small Molecules Dorsomorphin and LDN-193189 Inhibit Myostatin/GDF8 Signaling and Promote Functional Myoblast Differentiation.
J.Biol.Chem., 290, 2015
6Y3U
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BU of 6y3u by Molmil
Crystal structure of PPARgamma in complex with compound (R)-16
Descriptor: (2~{R})-2-[[6-[(2,4-dichlorophenyl)sulfonylamino]-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid, Peroxisome proliferator-activated receptor gamma
Authors:Chaikuad, A, Hanke, T, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Merk, D, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2020-02-18
Release date:2020-04-22
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.62 Å)
Cite:A Selective Modulator of Peroxisome Proliferator-Activated Receptor gamma with an Unprecedented Binding Mode.
J.Med.Chem., 63, 2020
6YFZ
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BU of 6yfz by Molmil
Crystal structure of MKK7 (MAP2K7), apo form
Descriptor: Dual specificity mitogen-activated protein kinase kinase 7
Authors:Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2020-03-27
Release date:2020-08-12
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Catalytic Domain Plasticity of MKK7 Reveals Structural Mechanisms of Allosteric Activation and Diverse Targeting Opportunities.
Cell Chem Biol, 27, 2020

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