Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
Search by PDB author
4HCT
DownloadVisualize
BU of 4hct by Molmil
Crystal structure of ITK in complex with compound 52
Descriptor: 3-{1-[(3R)-1-acryloylpiperidin-3-yl]-4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-(3-tert-butylphenyl)benzamide, Tyrosine-protein kinase ITK/TSK
Authors:Zapf, C.W, Gerstenberger, B.S, Xing, L, Limburg, D.C, Anderson, D.R, Caspers, N, Han, S, Aulabaugh, A, Kurumbail, R, Shakya, S, Li, X, Spaulding, V, Czerwinski, R.M, Seth, N, Medley, Q.G.
Deposit date:2012-10-01
Release date:2012-11-14
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:Covalent inhibitors of interleukin-2 inducible T cell kinase (itk) with nanomolar potency in a whole-blood assay.
J.Med.Chem., 55, 2012
1KAM
DownloadVisualize
BU of 1kam by Molmil
Structure of Bacillus subtilis Nicotinic Acid Mononucleotide Adenylyl Transferase
Descriptor: NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE
Authors:Olland, A.M, Underwood, K.W, Czerwinski, R.M, Lo, M.C, Aulabaugh, A, Bard, J, Stahl, M.L, Somers, W.S, Sullivan, F.X, Chopra, R.
Deposit date:2001-11-02
Release date:2002-07-12
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Identification, characterization, and crystal structure of Bacillus subtilis nicotinic acid mononucleotide adenylyltransferase.
J.Biol.Chem., 277, 2002
1KAQ
DownloadVisualize
BU of 1kaq by Molmil
Structure of Bacillus subtilis Nicotinic Acid Mononucleotide Adenylyl Transferase
Descriptor: NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE, NICOTINIC ACID ADENINE DINUCLEOTIDE
Authors:Olland, A.M, Underwood, K.W, Czerwinski, R.M, Lo, M.C, Aulabaugh, A, Bard, J, Stahl, M.L, Somers, W.S, Sullivan, F.X, Chopra, R.
Deposit date:2001-11-02
Release date:2002-07-12
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Identification, characterization, and crystal structure of Bacillus subtilis nicotinic acid mononucleotide adenylyltransferase.
J.Biol.Chem., 277, 2002
6NAO
DownloadVisualize
BU of 6nao by Molmil
Discovery of a high affinity inhibitor of cGAS
Descriptor: (1R,2S)-2-[(7-hydroxy-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid, CYCLIC GMP-AMP SYNTHASE, ZINC ION
Authors:Hall, J.
Deposit date:2018-12-06
Release date:2018-12-19
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (3.23 Å)
Cite:Discovery of PF-06928215 as a high affinity inhibitor of cGAS enabled by a novel fluorescence polarization assay.
PLoS ONE, 12, 2017
3H0E
DownloadVisualize
BU of 3h0e by Molmil
3,4-Dihydropyrimido(1,2-a)indol-10(2H)-ones as Potent Non-Peptidic Inhibitors of Caspase-3
Descriptor: (10S)-3,3-dimethyl-8-{[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl}-2,3,4,10-tetrahydropyrimido[1,2-a]indol-10-ol, Caspase-3
Authors:Xu, W.
Deposit date:2009-04-09
Release date:2009-11-17
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.997 Å)
Cite:3,4-Dihydropyrimido(1,2-a)indol-10(2H)-ones as potent non-peptidic inhibitors of caspase-3
Bioorg.Med.Chem., 17, 2009
2ID5
DownloadVisualize
BU of 2id5 by Molmil
Crystal Structure of the Lingo-1 Ectodomain
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Leucine rich repeat neuronal 6A, ...
Authors:Mosyak, L, Wood, A, Dwyer, B, Johnson, M, Stahl, M.L, Somers, W.S.
Deposit date:2006-09-14
Release date:2006-09-26
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.698 Å)
Cite:The structure of the Lingo-1 ectodomain, a module implicated in central nervous system repair inhibition.
J.Biol.Chem., 281, 2006
4HCU
DownloadVisualize
BU of 4hcu by Molmil
Crystal structure of ITK in complext with compound 40
Descriptor: 3-{4-amino-1-[(3R)-1-propanoylpiperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-[4-(propan-2-yl)phenyl]benzamide, Tyrosine-protein kinase ITK/TSK
Authors:Han, S, Caspers, N.
Deposit date:2012-10-01
Release date:2012-11-14
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:Covalent inhibitors of interleukin-2 inducible T cell kinase (itk) with nanomolar potency in a whole-blood assay.
J.Med.Chem., 55, 2012
6DB3
DownloadVisualize
BU of 6db3 by Molmil
JAK3 with Cyanamide CP23
Descriptor: Tyrosine-protein kinase JAK3, [(1S)-1-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]cyanamide
Authors:Vajdos, F.F.
Deposit date:2018-05-02
Release date:2018-11-28
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Identification of Cyanamide-Based Janus Kinase 3 (JAK3) Covalent Inhibitors.
J. Med. Chem., 61, 2018
6DUD
DownloadVisualize
BU of 6dud by Molmil
JAK3 with cyanamide CP12
Descriptor: N-[(1S)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]imidoformamide, SULFATE ION, Tyrosine-protein kinase JAK3
Authors:Vajdos, F.F.
Deposit date:2018-06-20
Release date:2018-11-28
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.66 Å)
Cite:Identification of Cyanamide-Based Janus Kinase 3 (JAK3) Covalent Inhibitors.
J. Med. Chem., 61, 2018
6DB4
DownloadVisualize
BU of 6db4 by Molmil
JAK3 with Cyanamide CP34
Descriptor: N-[(1S)-6-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]imidoformamide, Tyrosine-protein kinase JAK3
Authors:Vajdos, F.F.
Deposit date:2018-05-02
Release date:2018-11-28
Last modified:2019-05-01
Method:X-RAY DIFFRACTION (1.662 Å)
Cite:Identification of Cyanamide-Based Janus Kinase 3 (JAK3) Covalent Inhibitors.
J. Med. Chem., 61, 2018
6DA4
DownloadVisualize
BU of 6da4 by Molmil
JAK3 with Cyanamide CP10
Descriptor: (Z)-1-{2,2-difluoro-6-[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,3-dihydro-4H-1,4-benzoxazin-4-yl}methanimine, Tyrosine-protein kinase JAK3
Authors:Vajdos, F.F.
Deposit date:2018-05-01
Release date:2018-11-28
Last modified:2019-05-01
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Identification of Cyanamide-Based Janus Kinase 3 (JAK3) Covalent Inhibitors.
J. Med. Chem., 61, 2018
4WZI
DownloadVisualize
BU of 4wzi by Molmil
Crystal structure of crosslink stabilized long-form PDE4B
Descriptor: IODIDE ION, MAGNESIUM ION, SODIUM ION, ...
Authors:Cedervall, P, Pandit, J.
Deposit date:2014-11-19
Release date:2015-03-11
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.58 Å)
Cite:Engineered stabilization and structural analysis of the autoinhibited conformation of PDE4.
Proc.Natl.Acad.Sci.USA, 112, 2015
4X0F
DownloadVisualize
BU of 4x0f by Molmil
Crystal structure of crosslink stabilized long-form PDE4B in complex with (R)-(-)-rolipram
Descriptor: IODIDE ION, MAGNESIUM ION, ROLIPRAM, ...
Authors:Cedervall, P, Pandit, J.
Deposit date:2014-11-21
Release date:2015-03-11
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (3.22 Å)
Cite:Engineered stabilization and structural analysis of the autoinhibited conformation of PDE4.
Proc.Natl.Acad.Sci.USA, 112, 2015
4HCV
DownloadVisualize
BU of 4hcv by Molmil
Crystal structure of ITK in complex with compound 53
Descriptor: 3-{4-amino-1-[(3S)-1-propanoylpiperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-[4-(propan-2-yl)phenyl]benzamide, Tyrosine-protein kinase ITK/TSK
Authors:Han, S, Caspers, N.
Deposit date:2012-10-01
Release date:2012-11-14
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:Covalent inhibitors of interleukin-2 inducible T cell kinase (itk) with nanomolar potency in a whole-blood assay.
J.Med.Chem., 55, 2012
4M13
DownloadVisualize
BU of 4m13 by Molmil
Crystal structure of ITK in complex with compound 8 [4-(carbamoylamino)-1-(7-propoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide]
Descriptor: 4-(carbamoylamino)-1-(7-propoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide, Tyrosine-protein kinase ITK/TSK
Authors:Han, S, Caspers, N.L.
Deposit date:2013-08-02
Release date:2014-04-02
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Selectively targeting an inactive conformation of interleukin-2-inducible T-cell kinase by allosteric inhibitors.
Biochem.J., 460, 2014
4M12
DownloadVisualize
BU of 4m12 by Molmil
Crystal structure of ITK in complex with compound 7 [4-(carbamoylamino)-1-(7-ethoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide]
Descriptor: 4-(carbamoylamino)-1-(7-ethoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide, Tyrosine-protein kinase ITK/TSK
Authors:Han, S, Caspers, N.L.
Deposit date:2013-08-02
Release date:2014-04-02
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Selectively targeting an inactive conformation of interleukin-2-inducible T-cell kinase by allosteric inhibitors.
Biochem.J., 460, 2014
4M0Z
DownloadVisualize
BU of 4m0z by Molmil
Crystal structure of ITK in complex with compound 5 {4-(carbamoylamino)-1-(7-methoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide}
Descriptor: 4-(carbamoylamino)-1-(7-methoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide, Tyrosine-protein kinase ITK/TSK
Authors:Han, S, Caspers, N.L.
Deposit date:2013-08-02
Release date:2014-04-02
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2 Å)
Cite:Selectively targeting an inactive conformation of interleukin-2-inducible T-cell kinase by allosteric inhibitors.
Biochem.J., 460, 2014
4M14
DownloadVisualize
BU of 4m14 by Molmil
Crystal structure of ITK in complex with compound 9 [4-(carbamoylamino)-1-[7-(propan-2-yloxy)naphthalen-1-yl]-1H-pyrazole-3-carboxamide]
Descriptor: 4-(carbamoylamino)-1-[7-(propan-2-yloxy)naphthalen-1-yl]-1H-pyrazole-3-carboxamide, Tyrosine-protein kinase ITK/TSK
Authors:Han, S, Caspers, N.L.
Deposit date:2013-08-02
Release date:2014-04-02
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Selectively targeting an inactive conformation of interleukin-2-inducible T-cell kinase by allosteric inhibitors.
Biochem.J., 460, 2014
4M15
DownloadVisualize
BU of 4m15 by Molmil
Crystal structure of ITK in complex with compound 9 [4-(carbamoylamino)-1-[7-(propan-2-yloxy)naphthalen-1-yl]-1H-pyrazole-3-carboxamide] and ADP
Descriptor: 4-(carbamoylamino)-1-[7-(propan-2-yloxy)naphthalen-1-yl]-1H-pyrazole-3-carboxamide, ADENOSINE-5'-DIPHOSPHATE, Tyrosine-protein kinase ITK/TSK
Authors:Han, S, Caspers, N.L.
Deposit date:2013-08-02
Release date:2014-04-02
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.52 Å)
Cite:Selectively targeting an inactive conformation of interleukin-2-inducible T-cell kinase by allosteric inhibitors.
Biochem.J., 460, 2014
4M0Y
DownloadVisualize
BU of 4m0y by Molmil
Crystal structure of ITK in complex with compound 1 [4-(carbamoylamino)-1-(naphthalen-1-yl)-1H-pyrazole-3-carboxamide]
Descriptor: 4-(carbamoylamino)-1-(naphthalen-1-yl)-1H-pyrazole-3-carboxamide, Tyrosine-protein kinase ITK/TSK
Authors:Han, S, Caspers, N.L.
Deposit date:2013-08-02
Release date:2014-04-02
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Selectively targeting an inactive conformation of interleukin-2-inducible T-cell kinase by allosteric inhibitors.
Biochem.J., 460, 2014
5V8O
DownloadVisualize
BU of 5v8o by Molmil
Discovery of a high affinity inhibitor of cGAS
Descriptor: 5-phenyltetrazolo[1,5-a]pyrimidin-7-ol, Cyclic GMP-AMP synthase, ZINC ION
Authors:Hall, J.
Deposit date:2017-03-22
Release date:2017-09-27
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Discovery of PF-06928215 as a high affinity inhibitor of cGAS enabled by a novel fluorescence polarization assay.
PLoS ONE, 12, 2017
5VIL
DownloadVisualize
BU of 5vil by Molmil
Crystal structure of ASK1 kinase domain with a potent inhibitor (analog 6)
Descriptor: 2-methoxy-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-5-sulfamoylbenzamide, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase kinase kinase 5
Authors:Jasti, J, Chang, J, Kurumbail, R.
Deposit date:2017-04-17
Release date:2018-01-17
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.64 Å)
Cite:Rational approach to highly potent and selective apoptosis signal-regulating kinase 1 (ASK1) inhibitors.
Eur J Med Chem, 145, 2017
5VIO
DownloadVisualize
BU of 5vio by Molmil
Crystal structure of ASK1 kinase domain with a potent inhibitor (analog 13)
Descriptor: 4-methoxy-N~1~-methyl-N~3~-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}benzene-1,3-dicarboxamide, Mitogen-activated protein kinase kinase kinase 5
Authors:Jasti, J, Chang, J, Kurumbail, R.
Deposit date:2017-04-17
Release date:2018-01-17
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.84 Å)
Cite:Rational approach to highly potent and selective apoptosis signal-regulating kinase 1 (ASK1) inhibitors.
Eur J Med Chem, 145, 2017

225158

PDB entries from 2024-09-18

PDB statisticsPDBj update infoContact PDBjnumon