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3SOR
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BU of 3sor by Molmil
Factor XIa in complex with a clorophenyl-tetrazole inhibitor
Descriptor: CITRIC ACID, Coagulation factor XI, {4-[(N-{3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]propanoyl}-L-phenylalanyl)amino]phenyl}acetic acid
Authors:Kazemier, B, Oubrie, A.
Deposit date:2011-06-30
Release date:2012-04-11
Last modified:2013-01-23
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:High-resolution crystal structures of factor XIa coagulation factor in complex with nonbasic high-affinity synthetic inhibitors.
Acta Crystallogr.,Sect.F, 68, 2012
3ZSG
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BU of 3zsg by Molmil
X-ray structure of p38alpha bound to TAK-715
Descriptor: MITOGEN-ACTIVATED PROTEIN KINASE 14, TAK-715, octyl beta-D-glucopyranoside
Authors:Azevedo, R, van Zeeland, M, Raaijmakers, H, Kazemier, B, Oubrie, A.
Deposit date:2011-06-28
Release date:2012-06-13
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:X-ray structure of p38 alpha bound to TAK-715: comparison with three classic inhibitors.
Acta Crystallogr. D Biol. Crystallogr., 68, 2012
3SHE
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BU of 3she by Molmil
Novel ATP-competitive MK2 inhibitors with potent biochemical and cell-based activity throughout the series
Descriptor: MAP kinase-activated protein kinase 3, N-{4-[(3S)-4'-oxo-1',4',5',6'-tetrahydrospiro[piperidine-3,7'-pyrrolo[3,2-c]pyridin]-2'-yl]pyridin-2-yl}-3-(trifluoromethyl)benzamide
Authors:Oubrie, A, Kazemier, B.
Deposit date:2011-06-16
Release date:2011-12-14
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Novel ATP competitive MK2 inhibitors with potent biochemical and cell-based activity throughout the series.
Bioorg.Med.Chem.Lett., 22, 2012
3R1N
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BU of 3r1n by Molmil
MK3 kinase bound to Compound 5b
Descriptor: 2'-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-5',6'-dihydrospiro[piperidine-4,7'-pyrrolo[3,2-c]pyridin]-4'(1'H)-one, MAP kinase-activated protein kinase 3
Authors:Oubrie, A, Kazemier, B.
Deposit date:2011-03-11
Release date:2011-05-25
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Structure-based lead identification of ATP-competitive MK2 inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
3SOS
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BU of 3sos by Molmil
Benzothiazinone inhibitor in complex with FXIa
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CITRIC ACID, Coagulation factor XI, ...
Authors:Fradera, X, Kazemier, B, Oubrie, A.
Deposit date:2011-06-30
Release date:2012-04-11
Last modified:2013-01-23
Method:X-RAY DIFFRACTION (2.58 Å)
Cite:High-resolution crystal structures of factor XIa coagulation factor in complex with nonbasic high-affinity synthetic inhibitors.
Acta Crystallogr.,Sect.F, 68, 2012
3ZSI
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BU of 3zsi by Molmil
X-ray structure of p38alpha bound to VX-745
Descriptor: 5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)sulfanyl]-6H-pyrimido[1,6-b]pyridazin-6-one, MITOGEN-ACTIVATED PROTEIN KINASE 14, octyl beta-D-glucopyranoside
Authors:Azevedo, R, van Zeeland, M, Raaijmakers, H, Kazemier, B, Oubrie, A.
Deposit date:2011-06-28
Release date:2012-06-13
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:X-ray structure of p38 alpha bound to TAK-715: comparison with three classic inhibitors.
Acta Crystallogr. D Biol. Crystallogr., 68, 2012
3ZS5
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BU of 3zs5 by Molmil
Structural basis for kinase selectivity of three clinical p38alpha inhibitors
Descriptor: 1,2-ETHANEDIOL, 4-[5-(4-FLUORO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-3H-IMIDAZOL-4-YL]-PYRIDINE, MITOGEN-ACTIVATED PROTEIN KINASE 14, ...
Authors:Azevedo, R, van Zeeland, M, Raaijmakers, H.C.A, Kazemier, B, Oubrie, A.
Deposit date:2011-06-23
Release date:2012-07-04
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:X-ray structure of p38 alpha bound to TAK-715: comparison with three classic inhibitors.
Acta Crystallogr. D Biol. Crystallogr., 68, 2012
3ZSH
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BU of 3zsh by Molmil
X-ray structure of p38alpha bound to SCIO-469
Descriptor: 2-(6-chloro-5-{[(2R,5S)-4-(4-fluorobenzyl)-2,5-dimethylpiperazin-1-yl]carbonyl}-1-methyl-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide, MITOGEN-ACTIVATED PROTEIN KINASE 14, octyl beta-D-glucopyranoside
Authors:Azevedo, R, van Zeeland, M, Raaijmakers, H, Kazemier, B, Oubrie, A.
Deposit date:2011-06-28
Release date:2012-06-13
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:X-ray structure of p38 alpha bound to TAK-715: comparison with three classic inhibitors.
Acta Crystallogr. D Biol. Crystallogr., 68, 2012
3O2A
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BU of 3o2a by Molmil
Ligand-binding domain of GluA2 (flip) ionotropic glutamate receptor in complex with an allosteric modulator
Descriptor: GLUTAMIC ACID, GLYCEROL, Glutamate receptor 2, ...
Authors:Maclean, J.K.F, Basten, S, Campbell, R.A, Cumming, I.A, Gillen, K.J, Gillespie, J, Jamieson, C, Kazemier, B, Kiczun, M, Lamont, Y, Lyons, A.J, Moir, E.M, Morrow, J.A, Papakosta, M, Rankovic, Z, Smith, L.
Deposit date:2010-07-22
Release date:2010-09-15
Last modified:2017-08-09
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:A novel series of positive modulators of the AMPA receptor: discovery and structure based hit-to-lead studies.
Bioorg.Med.Chem.Lett., 20, 2010
3O6I
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BU of 3o6i by Molmil
Ligand-binding domain of GluA2 (flip) ionotropic glutamate receptor in complex with an allosteric modulator
Descriptor: 2-[({3-tert-butyl-4-[(methylamino)methyl]-1H-pyrazol-1-yl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide, GLUTAMIC ACID, Glutamate receptor 2, ...
Authors:Maclean, J.K.F, Campbell, R.A, Cumming, I.A, Gillen, K.J, Gillespie, J, Jamieson, C, Kazemier, B, Kiczun, M, Lamont, Y, Lyons, A.J, Martin, F, Moir, E.M, Morrow, J.A, Pantling, J, Rankovic, Z, Smith, L.
Deposit date:2010-07-29
Release date:2010-09-15
Last modified:2017-08-09
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:A novel series of positive modulators of the AMPA receptor: structure-based lead optimization.
Bioorg.Med.Chem.Lett., 20, 2010
3O29
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BU of 3o29 by Molmil
Ligand-binding domain of GluA2 (flip) ionotropic glutamate receptor in complex with an allosteric modulator
Descriptor: GLUTAMIC ACID, GLYCEROL, Glutamate receptor 2, ...
Authors:Maclean, J.K.F, Basten, S, Campbell, R.A, Cumming, I.A, Gillen, K.J, Gillespie, J, Jamieson, C, Kazemier, B, Kiczun, M, Lamont, Y, Lyons, A.J, Moir, E.M, Morrow, J.A, Papakosta, M, Rankovic, Z, Smith, L.
Deposit date:2010-07-22
Release date:2010-09-15
Last modified:2017-08-09
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:A novel series of positive modulators of the AMPA receptor: discovery and structure based hit-to-lead studies.
Bioorg.Med.Chem.Lett., 20, 2010
3O28
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BU of 3o28 by Molmil
Ligand-binding domain of GluA2 (flip) ionotropic glutamate receptor in complex with an allosteric modulator
Descriptor: 2-({[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide, DIMETHYL SULFOXIDE, GLUTAMIC ACID, ...
Authors:Maclean, J.K.F, Basten, S, Campbell, R.A, Cumming, I.A, Gillen, K.J, Gillespie, J, Jamieson, C, Kazemier, B, Kiczun, M, Lamont, Y, Lyons, A.J, Moir, E.M, Morrow, J.A, Papakosta, M, Rankovic, Z, Smith, L.
Deposit date:2010-07-22
Release date:2010-09-15
Last modified:2017-08-09
Method:X-RAY DIFFRACTION (2 Å)
Cite:A novel series of positive modulators of the AMPA receptor: discovery and structure based hit-to-lead studies.
Bioorg.Med.Chem.Lett., 20, 2010
3O6H
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BU of 3o6h by Molmil
Ligand-binding domain of GluA2 (flip) ionotropic glutamate receptor in complex with an allosteric modulator
Descriptor: 1,2-ETHANEDIOL, 2-[({4-[(ethylamino)methyl]-3-(trifluoromethyl)-1H-pyrazol-1-yl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide, DIMETHYL SULFOXIDE, ...
Authors:Maclean, J.K.F, Campbell, R.A, Cumming, I.A, Gillen, K.J, Gillespie, J, Jamieson, C, Kazemier, B, Kiczun, M, Lamont, Y, Lyons, A.J, Martin, F, Moir, E.M, Morrow, J.A, Pantling, J, Rankovic, Z, Smith, L.
Deposit date:2010-07-29
Release date:2010-09-15
Last modified:2017-08-09
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:A novel series of positive modulators of the AMPA receptor: structure-based lead optimization.
Bioorg.Med.Chem.Lett., 20, 2010
3O6G
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BU of 3o6g by Molmil
Ligand-binding domain of GluA2 (flip) ionotropic glutamate receptor in complex with an allosteric modulator
Descriptor: 1,2-ETHANEDIOL, GLUTAMIC ACID, Glutamate receptor 2, ...
Authors:Maclean, J.K.F, Campbell, R.A, Cumming, I.A, Gillen, K.J, Gillespie, J, Jamieson, C, Kazemier, B, Kiczun, M, Lamont, Y, Lyons, A.J, Martin, F, Moir, E.M, Morrow, J.A, Pantling, J, Rankovic, Z, Smith, L.
Deposit date:2010-07-29
Release date:2010-09-15
Last modified:2017-08-09
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:A novel series of positive modulators of the AMPA receptor: structure-based lead optimization.
Bioorg.Med.Chem.Lett., 20, 2010
3PMW
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BU of 3pmw by Molmil
Ligand-binding domain of GluA2 (flip) ionotropic glutamate receptor in complex with an allosteric modulator
Descriptor: DIMETHYL SULFOXIDE, GLUTAMIC ACID, GLYCEROL, ...
Authors:Maclean, J.K.F, Jamieson, C, Brown, C.I, Campbell, R.A, Gillen, K.J, Gillespie, J, Kazemier, B, Kiczun, M, Lamont, Y, Lyons, A.J, Moir, E.M, Morrow, J.A, Pantling, J, Rankovic, Z, Smith, L.
Deposit date:2010-11-18
Release date:2011-01-12
Last modified:2023-05-31
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure based evolution of a novel series of positive modulators of the AMPA receptor.
Bioorg.Med.Chem.Lett., 21, 2011
3PMX
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BU of 3pmx by Molmil
Ligand-binding domain of GluA2 (flip) ionotropic glutamate receptor in complex with an allosteric modulator
Descriptor: 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, GLUTAMIC ACID, ...
Authors:Maclean, J.K.F, Jamieson, C, Brown, C.I, Campbell, R.A, Gillen, K.J, Gillespie, J, Kazemier, B, Kiczun, M, Lamont, Y, Lyons, A.J, Moir, E.M, Morrow, J.A, Pantling, J, Rankovic, Z, Smith, L.
Deposit date:2010-11-18
Release date:2011-01-12
Last modified:2017-08-09
Method:X-RAY DIFFRACTION (1.87 Å)
Cite:Structure based evolution of a novel series of positive modulators of the AMPA receptor.
Bioorg.Med.Chem.Lett., 21, 2011
3PMV
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BU of 3pmv by Molmil
Ligand-binding domain of GluA2 (flip) ionotropic glutamate receptor in complex with an allosteric modulator
Descriptor: GLUTAMIC ACID, GLYCEROL, Glutamate receptor 2, ...
Authors:Maclean, J.K.F, Jamieson, C, Brown, C.I, Campbell, R.A, Gillen, K.J, Gillespie, J, Kazemier, B, Kiczun, M, Lamont, Y, Lyons, A.J, Moir, E.M, Morrow, J.A, Pantling, J, Rankovic, Z, Smith, L.
Deposit date:2010-11-18
Release date:2011-01-12
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structure based evolution of a novel series of positive modulators of the AMPA receptor.
Bioorg.Med.Chem.Lett., 21, 2011
4A2J
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BU of 4a2j by Molmil
PR X-Ray structures in agonist conformations reveal two different mechanisms for partial agonism in 11beta-substituted steroids
Descriptor: 4-[(11BETA,17BETA)-17-METHOXY-17-(METHOXYMETHYL)-3-OXOESTRA-4,9-DIEN-11-YL]BENZALDEHYDE OXIME, PROGESTERONE RECEPTOR, SULFATE ION
Authors:Lusher, S.J, Raaijmakers, H.C.A, Bosch, R, Vu-Pham, D, McGuire, R, Oubrie, A, de Vlieg, J.
Deposit date:2011-09-27
Release date:2012-04-04
Last modified:2018-02-07
Method:X-RAY DIFFRACTION (2 Å)
Cite:X-ray structures of progesterone receptor ligand binding domain in its agonist state reveal differing mechanisms for mixed profiles of 11 beta-substituted steroids.
J. Biol. Chem., 287, 2012
4APU
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BU of 4apu by Molmil
PR X-Ray structures in agonist conformations reveal two different mechanisms for partial agonism in 11beta-substituted steroids
Descriptor: (8S,11R,13S,14S,16S,17S)-17-cyclopropylcarbonyl-16-ethenyl-13-methyl-11-(4-pyridin-3-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one, 2-CHLORO-N-[[4-(3,5-DIMETHYLISOXAZOL-4-YL)PHENYL]METHYL]-1,4-DIMETHYL-1H-PYRAZOLE-4-SULFONAMIDE, PROGESTERONE RECEPTOR, ...
Authors:Lusher, S.J, Raaijmakers, H.C.A, Bosch, R, Vu-Pham, D, McGuire, R, Oubrie, A, de Vlieg, J.
Deposit date:2012-04-06
Release date:2012-04-25
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:X-ray structures of progesterone receptor ligand binding domain in its agonist state reveal differing mechanisms for mixed profiles of 11 beta-substituted steroids.
J. Biol. Chem., 287, 2012
3R30
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BU of 3r30 by Molmil
MK2 kinase bound to Compound 2
Descriptor: 1-(2-aminoethyl)-3-[2-(quinolin-3-yl)pyridin-4-yl]-1H-pyrazole-5-carboxylic acid, MAP kinase-activated protein kinase 2
Authors:Oubrie, A, Fisher, M.
Deposit date:2011-03-15
Release date:2011-05-25
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Structure-based lead identification of ATP-competitive MK2 inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
3R2B
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BU of 3r2b by Molmil
MK2 kinase bound to Compound 5b
Descriptor: 2'-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-5',6'-dihydrospiro[piperidine-4,7'-pyrrolo[3,2-c]pyridin]-4'(1'H)-one, MAP kinase-activated protein kinase 2
Authors:Oubrie, A, van Zeeland, M, Versteegh, J.
Deposit date:2011-03-14
Release date:2011-05-25
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structure-based lead identification of ATP-competitive MK2 inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
3R2Y
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BU of 3r2y by Molmil
MK2 kinase bound to Compound 1
Descriptor: 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE, MALONATE ION, MAP kinase-activated protein kinase 2
Authors:Oubrie, A, Leonard, P.
Deposit date:2011-03-15
Release date:2011-05-25
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structure-based lead identification of ATP-competitive MK2 inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
4FAT
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BU of 4fat by Molmil
Ligand-binding domain of GluA2 (flip) ionotropic glutamate receptor in complex with an allosteric modulator
Descriptor: 2-({[4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide, GLUTAMIC ACID, GLYCEROL, ...
Authors:Maclean, J.K.F, Kazemier, B.
Deposit date:2012-05-22
Release date:2012-07-11
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Functional analysis of a novel positive allosteric modulator of AMPA receptors derived from a structure-based drug design strategy.
Neuropharmacology, 64, 2013

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