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7KXO
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BU of 7kxo by Molmil
BTK1 SOAKED WITH COMPOUND 24
Descriptor: 3-tert-butyl-N-[(1R)-6-{2-[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide, DIMETHYL SULFOXIDE, Isoform BTK-C of Tyrosine-protein kinase BTK
Authors:Viacava Follis, A.
Deposit date:2020-12-04
Release date:2021-05-19
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors.
Bioorg.Med.Chem., 40, 2021
7KXN
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BU of 7kxn by Molmil
BTK1 SOAKED WITH COMPOUND 26
Descriptor: 3-tert-butyl-N-[(1S)-6-{2-[5-methyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide, DIMETHYL SULFOXIDE, Isoform BTK-C of Tyrosine-protein kinase BTK
Authors:Viacava Follis, A.
Deposit date:2020-12-04
Release date:2021-05-19
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.34 Å)
Cite:Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors.
Bioorg.Med.Chem., 40, 2021
7KXQ
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BU of 7kxq by Molmil
BTK1 SOAKED WITH COMPOUND 30
Descriptor: 3-tert-butyl-N-[(5R)-2-{2-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl}-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide, DIMETHYL SULFOXIDE, Isoform BTK-C of Tyrosine-protein kinase BTK
Authors:Viacava Follis, A.
Deposit date:2020-12-04
Release date:2021-05-19
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.38 Å)
Cite:Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors.
Bioorg.Med.Chem., 40, 2021
7KXP
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BU of 7kxp by Molmil
BTK1 SOAKED WITH COMPOUND 25
Descriptor: 3-tert-butyl-N-[(1S)-6-{2-[3-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK
Authors:Viacava Follis, A.
Deposit date:2020-12-04
Release date:2021-05-19
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors.
Bioorg.Med.Chem., 40, 2021
6BF2
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BU of 6bf2 by Molmil
Solution structure of a Bcl-xL S62E mutant
Descriptor: Bcl-2-like protein 1
Authors:Viacava Follis, A, Phillips, A, Kriwacki, R.W.
Deposit date:2017-10-25
Release date:2017-11-08
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:Regulation of apoptosis by an intrinsically disordered region of Bcl-xL.
Nat. Chem. Biol., 14, 2018
2M03
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BU of 2m03 by Molmil
Solution structure of BCL-xL determined with selective isotope labelling of I,L,V sidechains
Descriptor: Bcl-2-like protein 1
Authors:Viacava Follis, A, Royappa, G, Kriwacki, R.W.
Deposit date:2012-10-19
Release date:2013-01-30
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:PUMA binding induces partial unfolding within BCL-xL to disrupt p53 binding and promote apoptosis.
Nat.Chem.Biol., 9, 2013
2M04
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BU of 2m04 by Molmil
Solution structure of BCL-xL in complex with PUMA BH3 peptide
Descriptor: Bcl-2-binding component 3, Bcl-2-like protein 1
Authors:Viacava Follis, A, Royappa, G, Kriwacki, R.W.
Deposit date:2012-10-19
Release date:2013-01-30
Last modified:2013-03-06
Method:SOLUTION NMR
Cite:PUMA binding induces partial unfolding within BCL-xL to disrupt p53 binding and promote apoptosis.
Nat.Chem.Biol., 9, 2013
2MEJ
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BU of 2mej by Molmil
Solution Structure of the Complex Between BCL-xL and the p53 Core Domain determined with PRE restraints
Descriptor: Bcl-2-like protein 1, Cellular tumor antigen p53, ZINC ION
Authors:Viacava Follis, A, Grace, C.R, Kriwacki, R.W.
Deposit date:2013-09-25
Release date:2014-04-30
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:The DNA-binding domain mediates both nuclear and cytosolic functions of p53.
Nat.Struct.Mol.Biol., 21, 2014
2ME9
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BU of 2me9 by Molmil
Solution structure of BCL-xL containing the alpha1-alpha2 disordered loop determined with selective isotope labelling of I,L,V sidechains
Descriptor: Bcl-2-like protein 1
Authors:Viacava Follis, A, Grace, C.R, Kriwacki, R.W.
Deposit date:2013-09-25
Release date:2014-04-30
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:The DNA-binding domain mediates both nuclear and cytosolic functions of p53.
Nat.Struct.Mol.Biol., 21, 2014
2ME8
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BU of 2me8 by Molmil
Solution Structure of BCL-xL in its p53-bound conformation determined with selective isotope labelling of I,L,V sidechains
Descriptor: Bcl-2-like protein 1
Authors:Viacava Follis, A, Grace, C.R, Kriwacki, R.W.
Deposit date:2013-09-25
Release date:2014-04-30
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:The DNA-binding domain mediates both nuclear and cytosolic functions of p53.
Nat.Struct.Mol.Biol., 21, 2014
6N9P
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BU of 6n9p by Molmil
Discovery of affinity-based probes for Btk occupancy assay
Descriptor: N-(3-{[2-amino-3-(4-phenoxyphenyl)pyridin-4-yl]oxy}phenyl)propanamide, Tyrosine-protein kinase BTK
Authors:Mochalkin, I.
Deposit date:2018-12-03
Release date:2019-02-06
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Discovery of Affinity-Based Probes for Btk Occupancy Assays.
ChemMedChem, 14, 2019
7KXL
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BU of 7kxl by Molmil
BTK1 SOAKED WITH COMPOUND 5, Y551 IS SEQUESTERED
Descriptor: 3-tert-butyl-N-({2-fluoro-4-[2-(1-methyl-1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl}methyl)-1,2,4-oxadiazole-5-carboxamide, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK
Authors:Gardberg, A.
Deposit date:2020-12-04
Release date:2021-05-19
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors.
Bioorg.Med.Chem., 40, 2021
7KXM
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BU of 7kxm by Molmil
BTK1 SOAKED WITH COMPOUND 5, Y551 IS SEQUESTERED
Descriptor: 4-tert-butyl-N-(2-methyl-3-{2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl}phenyl)benzamide, Tyrosine-protein kinase BTK
Authors:Gardberg, A.
Deposit date:2020-12-04
Release date:2021-05-19
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.33 Å)
Cite:Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors.
Bioorg.Med.Chem., 40, 2021
4NL1
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BU of 4nl1 by Molmil
Crystal structure of B. anthracis DHPS with compound 11: (E)-N-[4-(trifluoromethyl)benzyl]-1-[4-(trifluoromethyl)phenyl]methanimine
Descriptor: (E)-N-[4-(trifluoromethyl)benzyl]-1-[4-(trifluoromethyl)phenyl]methanimine, Dihydropteroate Synthase, SULFATE ION
Authors:Hammoudeh, D.I, White, S.W.
Deposit date:2013-11-13
Release date:2014-05-14
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Identification and characterization of an allosteric inhibitory site on dihydropteroate synthase.
Acs Chem.Biol., 9, 2014
4NIR
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BU of 4nir by Molmil
Crystal structure of B. anthracis DHPS with compound 6: 3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]propan-1-ol
Descriptor: 3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]propan-1-ol, Dihydropteroate Synthase, SULFATE ION
Authors:Hammoudeh, D.I, White, S.W.
Deposit date:2013-11-06
Release date:2014-05-14
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.772 Å)
Cite:Identification and characterization of an allosteric inhibitory site on dihydropteroate synthase.
Acs Chem.Biol., 9, 2014
4NHV
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BU of 4nhv by Molmil
Crystal structure of B. anthracis DHPS with interfacial compound 4: 5-(trifluoromethyl)-1,2-benzoxazol-3-amine
Descriptor: 5-(trifluoromethyl)-1,2-benzoxazol-3-amine, Dihydropteroate synthase, SULFATE ION
Authors:Hammoudeh, D.I, White, S.W.
Deposit date:2013-11-05
Release date:2014-05-14
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.992 Å)
Cite:Identification and characterization of an allosteric inhibitory site on dihydropteroate synthase.
Acs Chem.Biol., 9, 2014
4NIL
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BU of 4nil by Molmil
Crystal structure of B. anthracis DHPS with compound 5: 4-[(trifluoromethyl)sulfanyl]benzamide
Descriptor: 4-[(trifluoromethyl)sulfanyl]benzamide, Dihydropteroate Synthase, SULFATE ION
Authors:Hammoudeh, D.I, White, S.W.
Deposit date:2013-11-06
Release date:2014-05-14
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:Identification and characterization of an allosteric inhibitory site on dihydropteroate synthase.
Acs Chem.Biol., 9, 2014

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