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5BMS
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BU of 5bms by Molmil
Crystal structure of P21-activated kinase 4 in complex with an inhibitor compound 29
Descriptor: N~2~-[(7-chloro-1H-benzimidazol-6-yl)methyl]-N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine, Serine/threonine-protein kinase PAK 4
Authors:Rouge, L, Wang, W.
Deposit date:2015-05-22
Release date:2015-07-01
Last modified:2015-07-15
Method:X-RAY DIFFRACTION (2.903 Å)
Cite:Structure-Guided Design of Group I Selective p21-Activated Kinase Inhibitors.
J.Med.Chem., 58, 2015
4ZY6
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BU of 4zy6 by Molmil
Crystal structure of P21-activated kinase 1 in complex with an inhibitor compound 29
Descriptor: N~2~-[(7-chloro-1H-benzimidazol-6-yl)methyl]-N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine, SULFATE ION, Serine/threonine-protein kinase PAK 1
Authors:Rouge, L, Wang, W.
Deposit date:2015-05-21
Release date:2015-07-01
Last modified:2015-12-16
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Structure-Guided Design of Group I Selective p21-Activated Kinase Inhibitors.
J.Med.Chem., 58, 2015
4ZY5
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BU of 4zy5 by Molmil
Crystal Structure of p21-activated kinase 1 in complex with an inhibitor compound 17
Descriptor: DIMETHYL SULFOXIDE, N~2~-[(trans-4-aminocyclohexyl)methyl]-N~4~-(3-cyclopropyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine, SULFATE ION, ...
Authors:Rouge, L, Wang, W.
Deposit date:2015-05-21
Release date:2015-07-01
Last modified:2015-07-15
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Structure-Guided Design of Group I Selective p21-Activated Kinase Inhibitors.
J.Med.Chem., 58, 2015
5J7T
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BU of 5j7t by Molmil
Molecular Understanding of USP7 Substrate Recognition and C-Terminal Activation
Descriptor: Ubiquitin carboxyl-terminal hydrolase 7
Authors:Murray, J.M, Rouge, L.
Deposit date:2016-04-06
Release date:2016-08-10
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (3.2001 Å)
Cite:Molecular Understanding of USP7 Substrate Recognition and C-Terminal Activation.
Structure, 24, 2016
5JTJ
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BU of 5jtj by Molmil
USP7CD-CTP in complex with Ubiquitin
Descriptor: CALCIUM ION, Polyubiquitin-B, Ubiquitin carboxyl-terminal hydrolase 7,Ubiquitin carboxyl-terminal hydrolase 7
Authors:Murray, J.M, Rouge, L.
Deposit date:2016-05-09
Release date:2016-08-10
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (3.321 Å)
Cite:Molecular Understanding of USP7 Substrate Recognition and C-Terminal Activation.
Structure, 24, 2016
5JTV
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BU of 5jtv by Molmil
USP7CD-UBL45 in complex with Ubiquitin
Descriptor: Polyubiquitin-B, Ubiquitin carboxyl-terminal hydrolase 7
Authors:Murray, J.M, Rouge, L.
Deposit date:2016-05-09
Release date:2016-10-12
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (3.312 Å)
Cite:Molecular Understanding of USP7 Substrate Recognition and C-Terminal Activation.
Structure, 24, 2016
6B16
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BU of 6b16 by Molmil
P21-activated kinase 1 in complex with a 4-azaindole inhibitor
Descriptor: N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)-N~2~-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]pyrimidine-2,4-diamine, SULFATE ION, Serine/threonine-protein kinase PAK 1
Authors:Rouge, L, Wang, W.
Deposit date:2017-09-16
Release date:2017-10-25
Method:X-RAY DIFFRACTION (2.285 Å)
Cite:Synthesis and evaluation of a series of 4-azaindole-containing p21-activated kinase-1 inhibitors.
Bioorg. Med. Chem. Lett., 26, 2016
5KYC
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BU of 5kyc by Molmil
Crystal structure of USP7 catalytic domain [V302K] mutant in complex with ubiquitin (malonate bound)
Descriptor: GLYCEROL, MALONIC ACID, Polyubiquitin-B, ...
Authors:Rouge, L, Ozen, A.
Deposit date:2016-07-21
Release date:2017-08-09
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.426 Å)
Cite:Selectively Modulating Conformational States of USP7 Catalytic Domain for Activation.
Structure, 26, 2018
5KYF
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BU of 5kyf by Molmil
Crystal structure of USP7 catalytic domain [L299A] mutant in complex with ubiquitin
Descriptor: GLYCEROL, Polyubiquitin-B, Ubiquitin carboxyl-terminal hydrolase 7
Authors:Rouge, L, Ozen, A.
Deposit date:2016-07-21
Release date:2017-08-09
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Selectively Modulating Conformational States of USP7 Catalytic Domain for Activation.
Structure, 26, 2018
5KYB
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BU of 5kyb by Molmil
Crystal structure of the apo-form of USP7 catalytic domain [V302K] mutant
Descriptor: GLYCEROL, Ubiquitin carboxyl-terminal hydrolase 7
Authors:Rouge, L, Ozen, A.
Deposit date:2016-07-21
Release date:2017-08-09
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Selectively Modulating Conformational States of USP7 Catalytic Domain for Activation.
Structure, 26, 2018
5KYE
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BU of 5kye by Molmil
Crystal structure of USP7 catalytic domain [H294E] mutant in complex with ubiquitin
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Polyubiquitin-B, Ubiquitin carboxyl-terminal hydrolase 7
Authors:Rouge, L, Ozen, A.
Deposit date:2016-07-21
Release date:2017-08-09
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Selectively Modulating Conformational States of USP7 Catalytic Domain for Activation.
Structure, 26, 2018
5KYD
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BU of 5kyd by Molmil
Crystal structure of USP7 catalytic domain [V302K] mutant in complex with ubiquitin
Descriptor: Polyubiquitin-B, Ubiquitin carboxyl-terminal hydrolase 7
Authors:Rouge, L, Ozen, A.
Deposit date:2016-07-21
Release date:2017-08-09
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Selectively Modulating Conformational States of USP7 Catalytic Domain for Activation.
Structure, 26, 2018
7RA0
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BU of 7ra0 by Molmil
LC3A in complex with Fragment 2-10
Descriptor: (5-ethyl-2-methyl-1H-indol-3-yl)acetic acid, Microtubule-associated proteins 1A/1B light chain 3A
Authors:Rouge, L, Steffek, M, Helgason, E, Dueber, E, Mulvihill, M.
Deposit date:2021-06-29
Release date:2022-01-12
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.36 Å)
Cite:A Multifaceted Hit-Finding Approach Reveals Novel LC3 Family Ligands.
Biochemistry, 62, 2023
7R9Z
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BU of 7r9z by Molmil
LC3A in complex with Fragment 2-3
Descriptor: (5-fluoro-1H-indol-3-yl)acetic acid, Microtubule-associated proteins 1A/1B light chain 3A
Authors:Rouge, L, Steffek, M, Helgason, E, Dueber, E, Mulvihill, M.
Deposit date:2021-06-29
Release date:2022-01-12
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:A Multifaceted Hit-Finding Approach Reveals Novel LC3 Family Ligands.
Biochemistry, 62, 2023
7R9W
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BU of 7r9w by Molmil
LC3A in complex with Fragment 1-1
Descriptor: 4-phenoxybenzoic acid, GLYCEROL, Microtubule-associated proteins 1A/1B light chain 3A
Authors:Rouge, L, Steffek, M, Helgason, E, Dueber, E, Mulvihill, M.
Deposit date:2021-06-29
Release date:2022-01-12
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:A Multifaceted Hit-Finding Approach Reveals Novel LC3 Family Ligands.
Biochemistry, 62, 2023
7S4G
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BU of 7s4g by Molmil
Fab fragment bound to the Cter peptide of Ly6G6D
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, GLYCEROL, Lymphocyte antigen 6 complex locus protein G6d, ...
Authors:Rouge, L, Lupardus, P.
Deposit date:2021-09-08
Release date:2022-04-13
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Novel Anti-LY6G6D/CD3 T-Cell-Dependent Bispecific Antibody for the Treatment of Colorectal Cancer.
Mol.Cancer Ther., 21, 2022
3UDW
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BU of 3udw by Molmil
Crystal structure of the immunoreceptor TIGIT in complex with Poliovirus receptor (PVR/CD155/necl-5) D1 domain
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Poliovirus receptor, T cell immunoreceptor with Ig and ITIM domains
Authors:Rouge, L, Stengel, K.F, Yin, J.P, Bazan, F.J, Wiesmann, C.
Deposit date:2011-10-28
Release date:2012-03-14
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.903 Å)
Cite:Structure of TIGIT immunoreceptor bound to poliovirus receptor reveals a cell-cell adhesion and signaling mechanism that requires cis-trans receptor clustering.
Proc.Natl.Acad.Sci.USA, 109, 2012
4NNO
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BU of 4nno by Molmil
Crystal Structure of Manganese ABC transporter substrate-binding protein MntC from Staphylococcus Aureus bound to a Zinc ion
Descriptor: Lipoprotein, ZINC ION
Authors:Rouge, L, Ahuja, S, Sudhamsu, J.
Deposit date:2013-11-18
Release date:2014-11-26
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.174 Å)
Cite:Structural analysis of bacterial ABC transporter inhibition by an antibody fragment.
Structure, 23, 2015
4O0R
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BU of 4o0r by Molmil
Back pocket flexibility provides group-II PAK selectivity for type 1 kinase inhibitors
Descriptor: PF-3758309, Serine/threonine-protein kinase PAK 1
Authors:Rouge, L, Tam, C, Wang, W.
Deposit date:2013-12-14
Release date:2014-02-12
Last modified:2019-01-30
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Back Pocket Flexibility Provides Group II p21-Activated Kinase (PAK) Selectivity for Type I 1/2 Kinase Inhibitors.
J.Med.Chem., 57, 2014
4NNP
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BU of 4nnp by Molmil
Crystal Structure of Apo Manganese ABC transporter MntC from Staphylococcus aureus bound to an antagonistic fab fragment
Descriptor: Heavy chain of antagonistic fab fragment, Light chain of antagonistic fab fragment, Lipoprotein
Authors:Rouge, L, Sudhamsu, J.
Deposit date:2013-11-18
Release date:2014-12-10
Last modified:2020-05-20
Method:X-RAY DIFFRACTION (2.69 Å)
Cite:Structural analysis of bacterial ABC transporter inhibition by an antibody fragment.
Structure, 23, 2015
4O0Y
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BU of 4o0y by Molmil
Back pocket flexibility provides group-II PAK selectivity for type 1 kinase inhibitors
Descriptor: 4-[1-(4-amino-1,3,5-triazin-2-yl)-2-(ethylamino)-1H-benzimidazol-6-yl]-2-methylbut-3-yn-2-ol, Serine/threonine-protein kinase PAK 4
Authors:Rouge, L, Tam, C, Wang, W.
Deposit date:2013-12-14
Release date:2014-02-12
Last modified:2014-02-26
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Back Pocket Flexibility Provides Group II p21-Activated Kinase (PAK) Selectivity for Type I 1/2 Kinase Inhibitors.
J.Med.Chem., 57, 2014
4O0V
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BU of 4o0v by Molmil
Back pocket flexibility provides group-II PAK selectivity for type 1 kinase inhibitors
Descriptor: 1-({1-(2-aminopyrimidin-4-yl)-2-[(2-methoxyethyl)amino]-1H-benzimidazol-6-yl}ethynyl)cyclohexanol, Serine/threonine-protein kinase PAK 4
Authors:Rouge, L, Tam, C, Wang, W.
Deposit date:2013-12-14
Release date:2014-02-12
Last modified:2014-02-26
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Back Pocket Flexibility Provides Group II p21-Activated Kinase (PAK) Selectivity for Type I 1/2 Kinase Inhibitors.
J.Med.Chem., 57, 2014
4O0X
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BU of 4o0x by Molmil
Back pocket flexibility provides group-II PAK selectivity for type 1 kinase inhibitors
Descriptor: 1-{[1-(4-amino-1,3,5-triazin-2-yl)-2-methyl-1H-benzimidazol-6-yl]ethynyl}cyclohexanol, Serine/threonine-protein kinase PAK 4
Authors:Rouge, L, Tam, C, Wang, W.
Deposit date:2013-12-14
Release date:2014-02-12
Last modified:2014-11-05
Method:X-RAY DIFFRACTION (2.483 Å)
Cite:Back Pocket Flexibility Provides Group II p21-Activated Kinase (PAK) Selectivity for Type I 1/2 Kinase Inhibitors.
J.Med.Chem., 57, 2014
6WJ5
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BU of 6wj5 by Molmil
Structure of human TRPA1 in complex with inhibitor GDC-0334
Descriptor: (4R,5S)-4-fluoro-1-[(4-fluorophenyl)sulfonyl]-5-methyl-N-({5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl}methyl)-L-prolinamide, Transient receptor potential cation channel subfamily A member 1
Authors:Rohou, A, Rouge, L, Arthur, C.P, Volgraf, M, Chen, H.
Deposit date:2020-04-11
Release date:2021-02-17
Last modified:2021-08-11
Method:ELECTRON MICROSCOPY (3.6 Å)
Cite:A TRPA1 inhibitor suppresses neurogenic inflammation and airway contraction for asthma treatment.
J.Exp.Med., 218, 2021
7JUP
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BU of 7jup by Molmil
Structure of human TRPA1 in complex with antagonist compound 21
Descriptor: 1-({3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}methyl)-7-methyl-1,7-dihydro-6H-purin-6-one, Transient receptor potential cation channel subfamily A member 1
Authors:Rohou, A, Rouge, L.
Deposit date:2020-08-20
Release date:2021-03-31
Last modified:2024-03-06
Method:ELECTRON MICROSCOPY (3.05 Å)
Cite:Tetrahydrofuran-Based Transient Receptor Potential Ankyrin 1 (TRPA1) Antagonists: Ligand-Based Discovery, Activity in a Rodent Asthma Model, and Mechanism-of-Action via Cryogenic Electron Microscopy.
J.Med.Chem., 64, 2021

 

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