Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
PDB: 72 results

3FT8
DownloadVisualize
BU of 3ft8 by Molmil
Structure of HSP90 bound with a noval fragment.
Descriptor: (5E,7S)-2-amino-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydroquinazolin-5(6H)-one oxime, Heat shock protein HSP 90-alpha
Authors:Barker, J.B, Cheng, R.K.Y, Palan, S, Felicetti, B.
Deposit date:2009-01-12
Release date:2009-06-30
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2 Å)
Cite:Fragment-based identification of Hsp90 inhibitors.
Chemmedchem, 4, 2009
3FT5
DownloadVisualize
BU of 3ft5 by Molmil
Structure of HSP90 bound with a novel fragment
Descriptor: 4-methyl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine, Heat shock protein HSP 90-alpha
Authors:Barker, J.B, Mather, O, Cheng, R.K.Y, Palan, S, Felicetti, B.
Deposit date:2009-01-12
Release date:2009-05-05
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Fragment-based Identification of Hsp90 Inhibitors.
Chemmedchem, 4, 2009
3HYZ
DownloadVisualize
BU of 3hyz by Molmil
Crystal structure of Hsp90 with fragment 42-C03
Descriptor: Heat shock protein HSP 90-alpha, N,N-dimethyl-7H-purin-6-amine
Authors:Barker, J, Mather, O, Cheng, R.K.Y, Palan, S, Felicetti, B, Whittaker, M.
Deposit date:2009-06-23
Release date:2010-07-14
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal structure of Hsp90 with fragment 42-C03
TO BE PUBLISHED
3HZ5
DownloadVisualize
BU of 3hz5 by Molmil
Crystal structure of Hsp90 with fragment Z064
Descriptor: Heat shock protein HSP 90-alpha, N-[4-(5-furan-2-yl-3-methyl-1H-pyrazol-4-yl)butyl]-N-methyl-7H-purin-6-amine
Authors:Barker, J, Mather, O, Cheng, R.K.Y, Palan, S, Felicetti, B, Whittaker, M.
Deposit date:2009-06-23
Release date:2010-07-14
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal structure of Hsp90 with fragment Z064
to be published
3HZ1
DownloadVisualize
BU of 3hz1 by Molmil
Crystal structure of Hsp90 with fragments 37-D04 and 42-C03
Descriptor: Heat shock protein HSP 90-alpha, N,N-dimethyl-7H-purin-6-amine, methyl 5-furan-2-yl-3-methyl-1H-pyrazole-4-carboxylate
Authors:Barker, J, Mather, O, Cheng, R.K.Y, Palan, S, Felicetti, B, Whittaker, M.
Deposit date:2009-06-23
Release date:2010-07-14
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal structure of Hsp90 with fragments 37-D04 and 42-C03
TO BE PUBLISHED
3HYY
DownloadVisualize
BU of 3hyy by Molmil
Crystal structure of Hsp90 with fragment 37-D04
Descriptor: Heat shock protein HSP 90-alpha, methyl 5-furan-2-yl-3-methyl-1H-pyrazole-4-carboxylate
Authors:Barker, J, Mather, O, Cheng, R.K.Y, Palan, S, Felicetti, B, Whittaker, M.
Deposit date:2009-06-23
Release date:2010-07-14
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal structure of Hsp90 with fragment 37-D04
TO BE PUBLISHED
1A6P
DownloadVisualize
BU of 1a6p by Molmil
ENGINEERING OF A MISFOLDED FORM OF CD2
Descriptor: T-CELL SURFACE ANTIGEN CD2
Authors:Murray, A.J, Head, J.G, Barker, J.J, Brady, R.L.
Deposit date:1998-02-26
Release date:1998-06-17
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Engineering an intertwined form of CD2 for stability and assembly.
Nat.Struct.Biol., 5, 1998
1A7B
DownloadVisualize
BU of 1a7b by Molmil
ENGINEERING A MISFOLDED FORM OF CD2
Descriptor: CD2
Authors:Murray, A.J, Head, J.G, Barker, J.J, Brady, R.L.
Deposit date:1998-03-10
Release date:1998-06-17
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Engineering an intertwined form of CD2 for stability and assembly.
Nat.Struct.Biol., 5, 1998
1A64
DownloadVisualize
BU of 1a64 by Molmil
ENGINEERING A MISFOLDED FORM OF RAT CD2
Descriptor: CD2
Authors:Murray, A.J, Head, J.G, Barker, J.J, Brady, R.L.
Deposit date:1998-03-05
Release date:1998-05-27
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (2 Å)
Cite:Engineering an intertwined form of CD2 for stability and assembly.
Nat.Struct.Biol., 5, 1998
1BD9
DownloadVisualize
BU of 1bd9 by Molmil
HUMAN PHOSPHATIDYLETHANOLAMINE BINDING PROTEIN
Descriptor: PHOSPHATIDYLETHANOLAMINE BINDING PROTEIN
Authors:Banfield, M.J, Barker, J.J, Perry, A.C.F, Brady, R.L.
Deposit date:1998-05-12
Release date:1998-09-16
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Function from structure? The crystal structure of human phosphatidylethanolamine-binding protein suggests a role in membrane signal transduction.
Structure, 6, 1998
1BEH
DownloadVisualize
BU of 1beh by Molmil
HUMAN PHOSPHATIDYLETHANOLAMINE BINDING PROTEIN IN COMPLEX WITH CACODYLATE
Descriptor: CACODYLATE ION, PHOSPHATIDYLETHANOLAMINE BINDING PROTEIN
Authors:Banfield, M.J, Barker, J.J, Perry, A, Brady, R.L.
Deposit date:1998-05-14
Release date:1998-09-16
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Function from structure? The crystal structure of human phosphatidylethanolamine-binding protein suggests a role in membrane signal transduction.
Structure, 6, 1998
7ZDD
DownloadVisualize
BU of 7zdd by Molmil
Crystal structure of TRIM33 PHD-Bromodomain isoform B in complex with H3K10ac histone peptide.
Descriptor: 1,2-ETHANEDIOL, E3 ubiquitin-protein ligase TRIM33, Histone H3.X, ...
Authors:Caria, S, Duclos, S, Crespillo, S, Errey, J, Barker, J.J.
Deposit date:2022-03-29
Release date:2022-06-29
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.625 Å)
Cite:Identification of Histone Peptide Binding Specificity and Small-Molecule Ligands for the TRIM33 alpha and TRIM33 beta Bromodomains.
Acs Chem.Biol., 17, 2022
6T8X
DownloadVisualize
BU of 6t8x by Molmil
Crystal structure of MAPKAPK2 (MK2) complexed with PF-3644022 and 5-(4-bromophenyl)-N-[4-(1-piperazinyl)phenyl]-N-(2-pyridinylmethyl)-2-furancarboxamide
Descriptor: (10R)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tetrahydro-8H-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinolin-8-one, 5-(4-bromophenyl)-~{N}-(4-piperazin-1-ylphenyl)-~{N}-(pyridin-2-ylmethyl)furan-2-carboxamide, CHLORIDE ION, ...
Authors:Beaumont, E.J, Barker, J.
Deposit date:2019-10-25
Release date:2021-05-12
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.81 Å)
Cite:Crystal structure of MAPKAPK2 (MK2) complexed with PF-3644022 and 5-(4-bromophenyl)-N-[4-(1-piperazinyl)phenyl]-N-(2-pyridinylmethyl)-2-furancarboxamide
To Be Published
4RFM
DownloadVisualize
BU of 4rfm by Molmil
ITK kinase domain in complex with compound 1 N-{1-[(1,1-dioxo-1-thian-2-yl)(phenyl)methyl]-1H- pyrazol-4-yl}-5,5-difluoro-5a-methyl-1H,4H,4aH,5H,5aH,6H-cyclopropa[f]indazole-3-carboxamide
Descriptor: (4aS,5aR)-N-{1-[(R)-[(2R)-1,1-dioxidotetrahydro-2H-thiopyran-2-yl](phenyl)methyl]-1H-pyrazol-4-yl}-5,5-difluoro-5a-methyl-1,4,4a,5,5a,6-hexahydrocyclopropa[f]indazole-3-carboxamide, Tyrosine-protein kinase ITK/TSK
Authors:McEwan, P.A, Barker, J.J, Eigenbrot, C.
Deposit date:2014-09-26
Release date:2015-04-29
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Tetrahydroindazoles as Interleukin-2 Inducible T-Cell Kinase Inhibitors. Part II. Second-Generation Analogues with Enhanced Potency, Selectivity, and Pharmacodynamic Modulation in Vivo.
J.Med.Chem., 58, 2015
4RG8
DownloadVisualize
BU of 4rg8 by Molmil
Structural and biochemical studies of a moderately thermophilic Exonuclease I from Methylocaldum szegediense
Descriptor: Exonuclease I, MAGNESIUM ION
Authors:Fei, L, Tian, S, Moysey, R, Misca, M, Barker, J.J, Smith, M.A, McEwan, P.A, Pilka, E.S, Crawley, L, Evans, T, Sun, D.
Deposit date:2014-09-29
Release date:2015-02-25
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:Structural and Biochemical Studies of a Moderately Thermophilic Exonuclease I from Methylocaldum szegediense.
Plos One, 10, 2015
4N1B
DownloadVisualize
BU of 4n1b by Molmil
STRUCTURE OF KEAP1 KELCH DOMAIN WITH(1S,2R)-2-[(1S)-1-[(1-oxo-2,3-dihydro-1H-isoindol-2-Yl)methyl]-1,2,3,4-tetrahydroisoquinoline-2-Carbonyl]cyclohexane-1-carboxylic acid
Descriptor: (1S,2R)-2-{[(1S)-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid, ACETATE ION, Kelch-like ECH-associated protein 1
Authors:Smith, M.A, Duclos, S, Beaumont, E, Kwong, J, Brooks, M, Barker, J, Jnoff, E, Brookfield, F, Courade, J.P, Barker, O, Fryatt, T, Albrecht, C, Bromidge, S.
Deposit date:2013-10-03
Release date:2014-02-19
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Binding Mode and Structure-Activity Relationships around Direct Inhibitors of the Nrf2-Keap1 Complex.
Chemmedchem, 9, 2014
1LDG
DownloadVisualize
BU of 1ldg by Molmil
PLASMODIUM FALCIPARUM L-LACTATE DEHYDROGENASE COMPLEXED WITH NADH AND OXAMATE
Descriptor: 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, L-LACTATE DEHYDROGENASE, OXAMIC ACID
Authors:Dunn, C, Banfield, M, Barker, J, Higham, C, Moreton, K, Turgut-Balik, D, Brady, L, Holbrook, J.J.
Deposit date:1996-09-10
Release date:1997-09-17
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:The structure of lactate dehydrogenase from Plasmodium falciparum reveals a new target for anti-malarial design.
Nat.Struct.Biol., 3, 1996
4L7D
DownloadVisualize
BU of 4l7d by Molmil
Structure of keap1 kelch domain with (1S,2R)-2-{[(1S)-5-methyl-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid
Descriptor: (1S,2R)-2-{[(1S)-5-methyl-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid, ACETATE ION, Kelch-like ECH-associated protein 1
Authors:Jnoff, E, Brookfield, F, Albrecht, C, Barker, J.J, Barker, O, Beaumont, E, Bromidge, S, Brooks, M, Ceska, T, Courade, J.P, Crabbe, T, Duclos, S, Fryatt, T, Jigorel, E, Kwong, J, Sands, Z, Smith, M.A.
Deposit date:2013-06-13
Release date:2014-02-19
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Binding Mode and Structure-Activity Relationships around Direct Inhibitors of the Nrf2-Keap1 Complex.
Chemmedchem, 9, 2014
4L7C
DownloadVisualize
BU of 4l7c by Molmil
Structure of keap1 kelch domain with 2-{[(1S)-2-{[(1R,2S)-2-(1H-tetrazol-5-yl)cyclohexyl]carbonyl}-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-1H-isoindole-1,3(2H)-dione
Descriptor: 2-{[(1S)-2-{[(1R,2S)-2-(1H-tetrazol-5-yl)cyclohexyl]carbonyl}-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-1H-isoindole-1,3(2H)-dione, ACETATE ION, Kelch-like ECH-associated protein 1
Authors:Jnoff, E, Brookfield, F, Albrecht, C, Barker, J.J, Barker, O, Beaumont, E, Bromidge, S, Brooks, M, Ceska, T, Courade, J.P, Crabbe, T, Duclos, S, Fryatt, T, Jigorel, E, Kwong, J, Sands, Z, Smith, M.A.
Deposit date:2013-06-13
Release date:2014-02-19
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Binding Mode and Structure-Activity Relationships around Direct Inhibitors of the Nrf2-Keap1 Complex.
Chemmedchem, 9, 2014
4L7B
DownloadVisualize
BU of 4l7b by Molmil
Structure of keap1 kelch domain with (1S,2R)-2-{[(1S)-1-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid
Descriptor: (1S,2R)-2-{[(1S)-1-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid, ACETATE ION, Kelch-like ECH-associated protein 1, ...
Authors:Jnoff, E, Brookfield, F, Albrecht, C, Barker, J.J, Barker, O, Beaumont, E, Bromidge, S, Brooks, M, Ceska, T, Courade, J.P, Crabbe, T, Duclos, S, Fryatt, T, Jigorel, E, Kwong, J, Sands, Z, Smith, M.A.
Deposit date:2013-06-13
Release date:2014-02-19
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.41 Å)
Cite:Binding Mode and Structure-Activity Relationships around Direct Inhibitors of the Nrf2-Keap1 Complex.
Chemmedchem, 9, 2014
8OUR
DownloadVisualize
BU of 8our by Molmil
CRYSTAL STRUCTURE OF DLK IN COMPLEX WITH COMPOUND 16
Descriptor: 5-[1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)-2-propan-2-yl-imidazol-4-yl]-3-(trifluoromethyloxy)pyridin-2-amine, Mitogen-activated protein kinase kinase kinase 12
Authors:Zebisch, M, McEwan, P.A, Barker, J.J, Cross, J.B.
Deposit date:2023-04-24
Release date:2023-07-26
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Discovery of IACS-52825, a Potent and Selective DLK Inhibitor for Treatment of Chemotherapy-Induced Peripheral Neuropathy.
J.Med.Chem., 66, 2023
8OUT
DownloadVisualize
BU of 8out by Molmil
CRYSTAL STRUCTURE OF DLK IN COMPLEX WITH COMPOUND 22
Descriptor: (1R)-1-[4-[6-azanyl-5-(trifluoromethyloxy)pyridin-3-yl]-1-(3-fluoranyl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2,2,2-tris(fluoranyl)ethanol, Mitogen-activated protein kinase kinase kinase 12
Authors:Zebisch, M, Akkermans, O, Barker, J.J, Cross, J.B.
Deposit date:2023-04-24
Release date:2023-07-26
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (1.935 Å)
Cite:Discovery of IACS-52825, a Potent and Selective DLK Inhibitor for Treatment of Chemotherapy-Induced Peripheral Neuropathy.
J.Med.Chem., 66, 2023
8OUS
DownloadVisualize
BU of 8ous by Molmil
CRYSTAL STRUCTURE OF DLK IN COMPLEX WITH COMPOUND 19
Descriptor: (1S)-1-[4-[6-azanyl-5-(trifluoromethyloxy)pyridin-3-yl]-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2-methyl-propan-1-ol, Mitogen-activated protein kinase kinase kinase 12
Authors:Zebisch, M, McEwan, P.A, Barker, J.J, Cross, J.B.
Deposit date:2023-04-24
Release date:2023-07-26
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of IACS-52825, a Potent and Selective DLK Inhibitor for Treatment of Chemotherapy-Induced Peripheral Neuropathy.
J.Med.Chem., 66, 2023
5N8C
DownloadVisualize
BU of 5n8c by Molmil
Crystal structure of Pseudomonas aeruginosa LpxC complexed with inhibitor
Descriptor: (2~{S})-3-azanyl-2-[[(1~{R})-5-[2-[4-[[2-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]ethynyl]-2,3-dihydro-1~{H}-inden-1-yl]amino]-3-methyl-~{N}-oxidanyl-butanamide, CHLORIDE ION, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ...
Authors:Cross, J.B, Ryan, M.D, Zhang, J, Cheng, R.K, Wood, M, Andersen, O.A, Brooks, M, Kwong, J, Barker, J.
Deposit date:2017-02-23
Release date:2017-03-29
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure-based discovery of LpxC inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
7OKB
DownloadVisualize
BU of 7okb by Molmil
Crystal structure of Pseudomonas aeruginosa LpxA in complex with compound 45
Descriptor: Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, CHLORIDE ION, SULFATE ION, ...
Authors:Ryan, M.D, Parkes, A.L, Southey, M, Andersen, O.A, Zahn, M, Barker, J, DeJonge, B.L.M.
Deposit date:2021-05-17
Release date:2021-10-06
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (3.58 Å)
Cite:Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa .
J.Med.Chem., 64, 2021

 

123>

218853

PDB entries from 2024-04-24

PDB statisticsPDBj update infoContact PDBjnumon