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3C6W
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BU of 3c6w by Molmil
Crystal structure of the ING5 PHD finger in complex with H3K4me3 peptide
Descriptor: H3K4me3 histone peptide, Inhibitor of growth protein 5, ZINC ION
Authors:Champagne, K.S, Pena, P.V, Johnson, K, Kutateladze, T.G.
Deposit date:2008-02-05
Release date:2008-06-03
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:The crystal structure of the ING5 PHD finger in complex with an H3K4me3 histone peptide.
Proteins, 72, 2008
2PNX
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BU of 2pnx by Molmil
The PHD finger of ING4 in complex with an H3K4Me3 histone peptide
Descriptor: H3K4Me3 peptide, Inhibitor of growth protein 4, ZINC ION
Authors:Champagne, K.S, Johnson, K, Kutateladze, T.G.
Deposit date:2007-04-25
Release date:2008-04-15
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:ING4 mediates crosstalk between histone H3 K4 trimethylation and H3 acetylation to attenuate cellular transformation
Mol.Cell, 33, 2009
2IX2
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BU of 2ix2 by Molmil
Crystal structure of the heterotrimeric PCNA from Sulfolobus solfataricus
Descriptor: DNA POLYMERASE SLIDING CLAMP A, DNA POLYMERASE SLIDING CLAMP B, DNA POLYMERASE SLIDING CLAMP C
Authors:Williams, G.J, Johnson, K, McMahon, S.A, Carter, L, Oke, M, Liu, H, Taylor, G.L, White, M.F, Naismith, J.H.
Deposit date:2006-07-05
Release date:2006-10-04
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure of the Heterotrimeric PCNA from Sulfolobus Solfataricus.
Acta Crystallogr.,Sect.F, 62, 2006
8G21
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BU of 8g21 by Molmil
Reelin C-Terminal Region
Descriptor: Reelin
Authors:Chandrahas, A.S, Marino, C, Arboleda-Velasquez, J.F.
Deposit date:2023-02-03
Release date:2023-05-31
Last modified:2023-06-07
Method:SOLUTION NMR
Cite:Resilience to autosomal dominant Alzheimer's disease in a Reelin-COLBOS heterozygous man.
Nat Med, 29, 2023
8PHI
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BU of 8phi by Molmil
Crystal structure of prefusion-stabilized RSV F Variant DS-Cav1 in complex with Lonafarnib
Descriptor: 2-(2-METHOXYETHOXY)ETHANOL, 4-{2-[4-(3,10-DIBROMO-8-CHLORO-6,11-DIHYDRO-5H-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDIN-11-YL)PIPERIDIN-1-YL]-2-OXOETHYL}PIPERIDINE-1-CARBOXAMIDE, CALCIUM ION, ...
Authors:Rajak, M, Krey, T.
Deposit date:2023-06-19
Release date:2024-02-21
Method:X-RAY DIFFRACTION (2.289 Å)
Cite:Drug repurposing screen identifies lonafarnib as respiratory syncytial virus fusion protein inhibitor.
Nat Commun, 15, 2024
8D4Z
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BU of 8d4z by Molmil
Crystal structure of USP7 in complex with allosteric inhibitor FX1-3763
Descriptor: 1-({(7M)-7-[1-(azetidin-3-yl)-6-chloro-1,2,3,4-tetrahydroquinolin-8-yl]thieno[3,2-b]pyridin-2-yl}methyl)pyrrolidine-2,5-dione, GLYCEROL, Ubiquitin carboxyl-terminal hydrolase 7
Authors:Bell, J.A.
Deposit date:2022-06-03
Release date:2023-09-20
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Novel USP7 inhibitors demonstrate potent anti-cancer activity in models of AML, synergy with BCL2 inhibition, and a differentiated mechanism of action
To Be Published
4KPX
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BU of 4kpx by Molmil
Hin GlmU bound to WG766
Descriptor: Bifunctional protein GlmU, MAGNESIUM ION, N-{4-[(4-hydroxy-3-nitrobenzoyl)amino]phenyl}pyridine-2-carboxamide, ...
Authors:Doig, P, Kazmirski, S.L, Boriack-Sjodin, P.A.
Deposit date:2013-05-14
Release date:2014-10-15
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:Rational design of inhibitors of the bacterial cell wall synthetic enzyme GlmU using virtual screening and lead-hopping.
Bioorg.Med.Chem., 22, 2014
4KQL
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BU of 4kql by Molmil
Hin GlmU bound to WG578
Descriptor: Bifunctional protein GlmU, MAGNESIUM ION, N-(4-{[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-methoxybenzoyl]amino}phenyl)pyridine-2-carboxamide, ...
Authors:Doig, P, Kazmirski, S.L, Boriack-Sjodin, P.A.
Deposit date:2013-05-15
Release date:2014-10-15
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Rational design of inhibitors of the bacterial cell wall synthetic enzyme GlmU using virtual screening and lead-hopping.
Bioorg.Med.Chem., 22, 2014
4KW5
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BU of 4kw5 by Molmil
M. tuberculosis DprE1 in complex with inhibitor TCA1
Descriptor: FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, IMIDAZOLE, ...
Authors:Batt, S.M, Besra, G.S, Futterer, K.
Deposit date:2013-05-23
Release date:2013-07-10
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.612 Å)
Cite:Identification of a small molecule with activity against drug-resistant and persistent tuberculosis.
Proc.Natl.Acad.Sci.USA, 110, 2013
4KNR
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BU of 4knr by Molmil
Hin GlmU bound to WG188
Descriptor: Bifunctional protein GlmU, MAGNESIUM ION, N-{4-[(2-benzyl-7-hydroxy-6-methoxyquinazolin-4-yl)amino]phenyl}benzamide, ...
Authors:Doig, P, Kazmirski, S.L, Boriack-Sjodin, P.A.
Deposit date:2013-05-10
Release date:2014-10-15
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Rational design of inhibitors of the bacterial cell wall synthetic enzyme GlmU using virtual screening and lead-hopping.
Bioorg.Med.Chem., 22, 2014
4KPZ
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BU of 4kpz by Molmil
Hin GlmU bound to a small molecule fragment
Descriptor: 1-(3-nitrophenyl)dihydropyrimidine-2,4(1H,3H)-dione, Bifunctional protein GlmU, MAGNESIUM ION, ...
Authors:Doig, P, Kazmirski, S.L, Boriack-Sjodin, P.A.
Deposit date:2013-05-14
Release date:2014-10-15
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Rational design of inhibitors of the bacterial cell wall synthetic enzyme GlmU using virtual screening and lead-hopping.
Bioorg.Med.Chem., 22, 2014
4KNX
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BU of 4knx by Molmil
Hin GlmU Bound to WG176
Descriptor: Bifunctional protein GlmU, MAGNESIUM ION, SULFATE ION, ...
Authors:Doig, P, Kazmirski, S.L, Boriack-Sjodin, P.A.
Deposit date:2013-05-10
Release date:2014-10-15
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Rational design of inhibitors of the bacterial cell wall synthetic enzyme GlmU using virtual screening and lead-hopping.
Bioorg.Med.Chem., 22, 2014
6X2J
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BU of 6x2j by Molmil
Structure of human TRPA1 in complex with agonist GNE551
Descriptor: 5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-(2,5-dimethoxyphenyl)-1H-1,2,3-triazole-4-carboxamide, Transient receptor potential cation channel subfamily A member 1
Authors:Rohou, A, Rouge, L, Chen, H.
Deposit date:2020-05-20
Release date:2020-11-18
Last modified:2024-03-06
Method:ELECTRON MICROSCOPY (3 Å)
Cite:A Non-covalent Ligand Reveals Biased Agonism of the TRPA1 Ion Channel.
Neuron, 109, 2021
1GJY
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BU of 1gjy by Molmil
The X-ray structure of the Sorcin Calcium Binding Domain (SCBD) provides insight into the phosphorylation and calcium dependent processess
Descriptor: SORCIN, SULFATE ION
Authors:Ilari, A, Johnson, K.A, Nastopoulos, V, Tsernoglou, D, Chiancone, E.
Deposit date:2001-08-06
Release date:2002-04-05
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:The Crystal Structure of the Sorcin Calcium Binding Domain Provides a Model of Ca(2+)-Dependent Processes in the Full-Length Protein
J.Mol.Biol., 317, 2002
5I5K
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BU of 5i5k by Molmil
Structure of complement C5 in complex with eculizumab
Descriptor: Complement C5, Eculizumab heavy chain (variable domain), Eculizumab light chain (variable domain), ...
Authors:Schatz-Jakobsen, J.A, Andersen, G.R.
Deposit date:2016-02-15
Release date:2016-03-16
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (4.2 Å)
Cite:Structural Basis for Eculizumab-Mediated Inhibition of the Complement Terminal Pathway.
J Immunol., 197, 2016
3OHT
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BU of 3oht by Molmil
Crystal Structure of Salmo Salar p38alpha
Descriptor: N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE, SULFATE ION, p38a
Authors:Rothweiler, U, Johnson, K, Engh, R.A.
Deposit date:2010-08-18
Release date:2011-06-29
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:p38alpha MAP kinase dimers with swapped activation segments and a novel catalytic loop conformation
J.Mol.Biol., 411, 2011
3PN1
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BU of 3pn1 by Molmil
Novel Bacterial NAD+-dependent DNA Ligase Inhibitors with Broad Spectrum Potency and Antibacterial Efficacy In Vivo
Descriptor: 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide, 2-(butylsulfanyl)adenosine, DNA ligase
Authors:Mills, S, Eakin, A, Buurman, E, Newman, J, Gao, N, Huynh, H, Johnson, K, Lahiri, S, Shapiro, A, Walkup, G, Wei, Y, Stokes, S.
Deposit date:2010-11-18
Release date:2011-01-12
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2 Å)
Cite:Novel Bacterial NAD+-Dependent DNA Ligase Inhibitors with Broad-Spectrum Activity and Antibacterial Efficacy In Vivo.
Antimicrob.Agents Chemother., 55, 2011
6TCZ
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BU of 6tcz by Molmil
Leishmania tarentolae proteasome 20S subunit complexed with LXE408
Descriptor: Proteasome endopeptidase complex, Proteasome subunit alpha type, Proteasome subunit beta, ...
Authors:Srinivas, H.
Deposit date:2019-11-07
Release date:2020-08-26
Last modified:2020-10-21
Method:ELECTRON MICROSCOPY (3.4 Å)
Cite:Discovery and Characterization of Clinical Candidate LXE408 as a Kinetoplastid-Selective Proteasome Inhibitor for the Treatment of Leishmaniases.
J.Med.Chem., 63, 2020
6TD5
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BU of 6td5 by Molmil
Leishmania tarentolae proteasome 20S subunit complexed with LXE408 and bortezomib
Descriptor: N-[(1R)-1-(DIHYDROXYBORYL)-3-METHYLBUTYL]-N-(PYRAZIN-2-YLCARBONYL)-L-PHENYLALANINAMIDE, Proteasome endopeptidase complex, Proteasome subunit alpha type, ...
Authors:Srinivas, H.
Deposit date:2019-11-07
Release date:2020-08-26
Last modified:2020-10-21
Method:ELECTRON MICROSCOPY (3.2 Å)
Cite:Discovery and Characterization of Clinical Candidate LXE408 as a Kinetoplastid-Selective Proteasome Inhibitor for the Treatment of Leishmaniases.
J.Med.Chem., 63, 2020
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
5FEQ
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BU of 5feq by Molmil
EGFR KINASE DOMAIN IN COMPLEX WITH A COVALENT AMINOBENZIMIDAZOLE
Descriptor: Epidermal growth factor receptor, ~{N}-[1-[(3~{R})-1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methyl-benzimidazol-2-yl]-2-methyl-pyridine-4-carboxamide
Authors:DiDonato, M, Spraggon, G.
Deposit date:2015-12-17
Release date:2016-07-27
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (3.4 Å)
Cite:Discovery of (R,E)-N-(7-Chloro-1-(1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl)-1H-benzo[d]imidazol-2-yl)-2-methylisonicotinamide (EGF816), a Novel, Potent, and WT Sparing Covalent Inhibitor of Oncogenic (L858R, ex19del) and Resistant (T790M) EGFR Mutants for the Treatment of EGFR Mutant Non-Small-Cell Lung Cancers.
J.Med.Chem., 59, 2016
5FX6
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BU of 5fx6 by Molmil
Novel inhibitors of human rhinovirus 3C protease
Descriptor: RHINOVIRUS 3C PROTEASE, ethyl (4R)-4-[[(2S,4S)-1-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazol-3-yl)carbonylamino]butanoyl]-4-phenyl-pyrrolidin-2-yl]carbonylamino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pentanoate
Authors:Kawatkar, S, Ek, M, Hoesch, V, Gagnon, M, Nilsson, E, Lister, T, Olsson, L, Patel, J, Yu, Q.
Deposit date:2016-02-24
Release date:2016-06-22
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Design and Structure-Activity Relationships of Novel Inhibitors of Human Rhinovirus 3C Protease.
Bioorg.Med.Chem.Lett., 26, 2016
5FX5
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BU of 5fx5 by Molmil
Novel inhibitors of human rhinovirus 3C protease
Descriptor: GLYCEROL, RHINOVIRUS 3C PROTEASE, TETRAETHYLENE GLYCOL, ...
Authors:Kawatkar, S, Ek, M, Hoesch, V, Gagnon, M, Nilsson, E, Lister, T, Olsson, L, Patel, J, Yu, Q.
Deposit date:2016-02-24
Release date:2016-06-22
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Design and Structure-Activity Relationships of Novel Inhibitors of Human Rhinovirus 3C Protease.
Bioorg.Med.Chem.Lett., 26, 2016
5FED
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BU of 5fed by Molmil
EGFR kinase domain in complex with a covalent aminobenzimidazole inhibitor.
Descriptor: Epidermal growth factor receptor, ~{N}-[7-methyl-1-[(3~{R})-1-propanoylazepan-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
Authors:DiDonato, M, Spraggon, G.
Deposit date:2015-12-16
Release date:2016-07-27
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.651 Å)
Cite:Discovery of (R,E)-N-(7-Chloro-1-(1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl)-1H-benzo[d]imidazol-2-yl)-2-methylisonicotinamide (EGF816), a Novel, Potent, and WT Sparing Covalent Inhibitor of Oncogenic (L858R, ex19del) and Resistant (T790M) EGFR Mutants for the Treatment of EGFR Mutant Non-Small-Cell Lung Cancers.
J.Med.Chem., 59, 2016
5FEE
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BU of 5fee by Molmil
EGFR kinase domain T790M mutant in complex with a covalent aminobenzimidazole inhibitor.
Descriptor: Epidermal growth factor receptor, ~{N}-[7-methyl-1-[(3~{R})-1-propanoylazepan-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
Authors:DiDonato, M, Spraggon, G.
Deposit date:2015-12-16
Release date:2016-07-27
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Discovery of (R,E)-N-(7-Chloro-1-(1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl)-1H-benzo[d]imidazol-2-yl)-2-methylisonicotinamide (EGF816), a Novel, Potent, and WT Sparing Covalent Inhibitor of Oncogenic (L858R, ex19del) and Resistant (T790M) EGFR Mutants for the Treatment of EGFR Mutant Non-Small-Cell Lung Cancers.
J.Med.Chem., 59, 2016

 

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