Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
Search by PDB author
8G62
DownloadVisualize
BU of 8g62 by Molmil
Papain-Like Protease of SARS CoV-2 in complex with remodilin NCGC 390004
Descriptor: 3-methoxy-5-(1-methylpiperidin-4-yl)-N-[4-(pyrrolidine-1-sulfonyl)phenyl]benzamide, ACETATE ION, CHLORIDE ION, ...
Authors:Osipiuk, J, Tesar, C, Endres, M, Jedrzejczak, R, Luci, D, Kales, S, Simeonov, A, Rai, G, Drayman, N, Tay, S, Oakes, S, Rosner, M, Chen, B, Dulin, N, Solway, J, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID), Center for Structural Biology of Infectious Diseases (CSBID)
Deposit date:2023-02-14
Release date:2023-02-22
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Papain-Like Protease of SARS CoV-2 in complex with remodilin NCGC 390004
To Be Published
3RVH
DownloadVisualize
BU of 3rvh by Molmil
Crystal Structure of JMJD2A Complexed with Inhibitor
Descriptor: 8-hydroxy-3-(piperazin-1-yl)quinoline-5-carboxylic acid, GLYCEROL, Lysine-specific demethylase 4A, ...
Authors:King, O.N.F, Maloney, D.J, Tumber, A, Rai, G, Jadhav, A, Clifton, I.J, Heightman, T.D, Simeonov, A, McDonough, M.A, Schofield, C.J.
Deposit date:2011-05-06
Release date:2012-05-09
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.251 Å)
Cite:Crystal Structure of JMJD2A Complexed with Inhibitor
To be Published
3NJY
DownloadVisualize
BU of 3njy by Molmil
Crystal structure of JMJD2A complexed with 5-carboxy-8-hydroxyquinoline
Descriptor: 8-hydroxyquinoline-5-carboxylic acid, Lysine-specific demethylase 4A, NICKEL (II) ION, ...
Authors:King, O.N.F, Clifton, I.J, Wang, M, Maloney, D.J, Jadhav, A, Oppermann, U, Heightman, T.D, Simeonov, A, McDonough, M.A, Schofield, C.J.
Deposit date:2010-06-18
Release date:2010-12-08
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Quantitative high-throughput screening identifies 8-hydroxyquinolines as cell-active histone demethylase inhibitors
Plos One, 5, 2010
8P32
DownloadVisualize
BU of 8p32 by Molmil
BB0238 from Borrelia burgdorferi, Se-Met data for Leu240Met mutant
Descriptor: BB0238
Authors:Brangulis, K, Foor, S.D, Shakya, A.K, Rana, V.S, Bista, S, Kitsou, C, Ronzetti, M, Linden, S.B, Altieri, A.S, Akopjana, I, Baljinnyam, B, Nelson, D.C, Simeonov, A, Herzberg, O, Caimano, M.J, Pal, U.
Deposit date:2023-05-16
Release date:2023-10-11
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:A unique borrelial protein facilitates microbial immune evasion.
Mbio, 14, 2023
8P33
DownloadVisualize
BU of 8p33 by Molmil
BB0238 from Borrelia burgdorferi
Descriptor: BB0238
Authors:Brangulis, K, Foor, S.D, Shakya, A.K, Rana, V.S, Bista, S, Kitsou, C, Ronzetti, M, Linden, S.B, Altieri, A.S, Akopjana, I, Baljinnyam, B, Nelson, D.C, Simeonov, A, Herzberg, O, Caimano, M.J, Pal, U.
Deposit date:2023-05-16
Release date:2023-10-11
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:A unique borrelial protein facilitates microbial immune evasion.
Mbio, 14, 2023
3OD4
DownloadVisualize
BU of 3od4 by Molmil
Crystal Structure of Factor Inhibiting HIF-1 Alpha Complexed with Inhibitor
Descriptor: 8-hydroxyquinoline-5-carboxylic acid, GLYCEROL, Hypoxia-inducible factor 1-alpha inhibitor, ...
Authors:King, O.N.F, Bashford-Rogers, R, Maloney, D.J, Jadhav, A, Heightman, T.D, Simeonov, A, Clifton, I.J, McDonough, M.A, Schofield, C.J.
Deposit date:2010-08-10
Release date:2011-07-06
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystal Structure of Factor Inhibiting HIF-1 Alpha Complexed with Inhibitor
To be Published
3IES
DownloadVisualize
BU of 3ies by Molmil
Firefly luciferase inhibitor complex
Descriptor: 5'-O-[(R)-[({3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl}carbonyl)oxy](hydroxy)phosphoryl]adenosine, Luciferin 4-monooxygenase
Authors:Lovell, S, Battaile, K.P, Auld, D.S, Thorne, N, Lea, W.A, Maloney, D.J, Shen, M, Raj, G, Thomas, C.J, Simeonov, A, Hanzlik, R.P, Inglese, J.
Deposit date:2009-07-23
Release date:2010-02-16
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2 Å)
Cite:Molecular basis for the high-affinity binding and stabilization of firefly luciferase by PTC124.
Proc.Natl.Acad.Sci.USA, 107, 2010
3IER
DownloadVisualize
BU of 3ier by Molmil
Firefly luciferase apo structure (P41 form) with PEG 400 bound
Descriptor: Luciferin 4-monooxygenase, TETRAETHYLENE GLYCOL
Authors:Lovell, S, Battaile, K.P, Auld, D.S, Thorne, N, Lea, W.A, Maloney, D.J, Shen, M, Raj, G, Thomas, C.J, Simeonov, A, Hanzlik, R.P, Inglese, J.
Deposit date:2009-07-23
Release date:2010-02-16
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Molecular basis for the high-affinity binding and stabilization of firefly luciferase by PTC124.
Proc.Natl.Acad.Sci.USA, 107, 2010
3IEP
DownloadVisualize
BU of 3iep by Molmil
Firefly luciferase apo structure (P41 form)
Descriptor: Luciferin 4-monooxygenase
Authors:Lovell, S, Battaile, K.P, Auld, D.S, Thorne, N, Lea, W.A, Maloney, D.J, Shen, M, Raj, G, Thomas, C.J, Simeonov, A, Hanzlik, R.P, Inglese, J.
Deposit date:2009-07-23
Release date:2010-02-16
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Molecular basis for the high-affinity binding and stabilization of firefly luciferase by PTC124.
Proc.Natl.Acad.Sci.USA, 107, 2010
1FL3
DownloadVisualize
BU of 1fl3 by Molmil
CRYSTAL STRUCTURE OF THE BLUE FLUORESCENT ANTIBODY (19G2) IN COMPLEX WITH STILBENE HAPTEN AT 277K
Descriptor: 4-(4-STYRYL-PHENYLCARBAMOYL)-BUTYRIC ACID, BLUE FLUORESCENT ANTIBODY (19G2)-HEAVY CHAIN, BLUE FLUORESCENT ANTIBODY (19G2)-LIGHT CHAIN
Authors:Stevens, R.C, Beuscher IV, A.E.
Deposit date:2000-08-11
Release date:2000-11-01
Last modified:2018-01-31
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Blue-fluorescent antibodies.
Science, 290, 2000
7LAF
DownloadVisualize
BU of 7laf by Molmil
15-lipoxygenase-2 loop mutant bound to imidazole-based inhibitor
Descriptor: 3-{[(4-methylphenyl)methyl]sulfanyl}-1-phenyl-1H-1,2,4-triazole, MANGANESE (II) ION, Polyunsaturated fatty acid lipoxygenase ALOX15B
Authors:Newcomer, M.E, Gilbert, N.C, Neau, D.B.
Deposit date:2021-01-06
Release date:2022-01-19
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.44 Å)
Cite:Kinetic and structural investigations of novel inhibitors of human epithelial 15-lipoxygenase-2.
Bioorg.Med.Chem., 46, 2021
7U1M
DownloadVisualize
BU of 7u1m by Molmil
Crystal structure of NTMT1 in complex with compound YD206
Descriptor: (1R,3S,4R)-1-azabicyclo[2.2.2]octan-3-yl {2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl}carbamate, N-terminal Xaa-Pro-Lys N-methyltransferase 1, S-ADENOSYL-L-HOMOCYSTEINE
Authors:Yadav, R, Noinaj, N.
Deposit date:2022-02-21
Release date:2022-12-14
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (3.17 Å)
Cite:Venglustat Inhibits Protein N-Terminal Methyltransferase 1 in a Substrate-Competitive Manner.
J.Med.Chem., 65, 2022
6UX9
DownloadVisualize
BU of 6ux9 by Molmil
Crystal Structure Analysis of PIP4K2A
Descriptor: N-[4-(5-{(Z)-[(2E)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}pyridin-3-yl)phenyl]methanesulfonamide, Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha
Authors:Seo, H.-S, Dhe-Paganon, S.
Deposit date:2019-11-07
Release date:2020-12-09
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Discovery and Structure-Activity Relationship Study of ( Z )-5-Methylenethiazolidin-4-one Derivatives as Potent and Selective Pan-phosphatidylinositol 5-Phosphate 4-Kinase Inhibitors.
J.Med.Chem., 63, 2020
4FH8
DownloadVisualize
BU of 4fh8 by Molmil
Crystal Structure of Peroxiredoxin-1 from the human hookworm Ancylostoma ceylanicum
Descriptor: AcePrx-1
Authors:Nguyen, J.B, Modis, Y.
Deposit date:2012-06-05
Release date:2013-06-12
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:Peroxiredoxin-1 from the Human Hookworm Ancylostoma ceylanicum Forms a Stable Oxidized Decamer and Is Covalently Inhibited by Conoidin A.
Chem.Biol., 20, 2013
8SOT
DownloadVisualize
BU of 8sot by Molmil
Structure of the PPIase domain of borrelial BB0108
Descriptor: Basic membrane protein, GLYCEROL
Authors:Shakya, A.K, Herzberg, O.
Deposit date:2023-04-30
Release date:2023-10-11
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:A multi-domain microbial protein facilitates immune evasion in Lyme disease pathogens
To be published
5W8J
DownloadVisualize
BU of 5w8j by Molmil
Crystal Structure of Lactate Dehydrogenase A in complex with inhibitor compound 29
Descriptor: 2-{3-(3,4-difluorophenyl)-5-hydroxy-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Lukacs, C.M, Moulin, A.
Deposit date:2017-06-21
Release date:2018-01-17
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Discovery and Optimization of Potent, Cell-Active Pyrazole-Based Inhibitors of Lactate Dehydrogenase (LDH).
J. Med. Chem., 60, 2017
6Q0D
DownloadVisualize
BU of 6q0d by Molmil
CRYSTAL STRUCTURE OF LDHA IN COMPLEX WITH COMPOUND NCGC00384414-01 AT 2.05 A RESOLUTION
Descriptor: 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 2-{3-[3-(cyclopentylethynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid, GLYCEROL, ...
Authors:Dranow, D.M, Davies, D.R.
Deposit date:2019-08-01
Release date:2020-09-23
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Pyrazole-Based Lactate Dehydrogenase Inhibitors with Optimized Cell Activity and Pharmacokinetic Properties.
J.Med.Chem., 63, 2020
6Q13
DownloadVisualize
BU of 6q13 by Molmil
CRYSTAL STRUCTURE OF LDHA IN COMPLEX WITH COMPOUND NCGC00420737-09 AT 2.00 A RESOLUTION
Descriptor: 1,2-ETHANEDIOL, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-{3-[(5-methylthiophen-2-yl)ethynyl]phenyl}-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid, ...
Authors:Davies, D.R, Dranow, D.M.
Deposit date:2019-08-02
Release date:2020-09-23
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2 Å)
Cite:Pyrazole-Based Lactate Dehydrogenase Inhibitors with Optimized Cell Activity and Pharmacokinetic Properties.
J.Med.Chem., 63, 2020
5W8K
DownloadVisualize
BU of 5w8k by Molmil
Crystal Structure of Lactate Dehydrogenase A in complex with inhibitor compound 29 and NADH
Descriptor: 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 2-{3-(3,4-difluorophenyl)-5-hydroxy-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid, GLYCEROL, ...
Authors:Lukacs, C.M, Dranow, D.M.
Deposit date:2017-06-21
Release date:2018-01-17
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Discovery and Optimization of Potent, Cell-Active Pyrazole-Based Inhibitors of Lactate Dehydrogenase (LDH).
J. Med. Chem., 60, 2017
6FMZ
DownloadVisualize
BU of 6fmz by Molmil
Thioredoxin glutathione reductase from Schistosoma mansoni in complex with 1,4-Bis(2-hydroxyethyl)piperazine
Descriptor: 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanol, FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase
Authors:Silvestri, I, Fata, F, MIele, A.E, Boumis, G, Williams, D.L, Angelucci, F.
Deposit date:2018-02-02
Release date:2018-06-06
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Fragment-Based Discovery of a Regulatory Site in Thioredoxin Glutathione Reductase Acting as "Doorstop" for NADPH Entry.
ACS Chem. Biol., 13, 2018
6FTC
DownloadVisualize
BU of 6ftc by Molmil
Thioredoxin glutathione reductase from Schistosoma mansoni in complex with HEPES
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, DI(HYDROXYETHYL)ETHER, FLAVIN-ADENINE DINUCLEOTIDE, ...
Authors:Silvestri, I, Fata, F, MIele, A.E, Boumis, G, Williams, D.L, Angelucci, F.
Deposit date:2018-02-21
Release date:2018-06-06
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Fragment-Based Discovery of a Regulatory Site in Thioredoxin Glutathione Reductase Acting as "Doorstop" for NADPH Entry.
ACS Chem. Biol., 13, 2018
6FMU
DownloadVisualize
BU of 6fmu by Molmil
Thioredoxin glutathione reductase from Schistosome mansoni in complex with 2-[4-(4-amino-butyl)-piperazin-1-yl]-ethanol
Descriptor: 2-[4-(4-azanylbutyl)piperazin-1-yl]ethanol, FLAVIN-ADENINE DINUCLEOTIDE, TRIETHYLENE GLYCOL, ...
Authors:Silvestri, I, Fata, F, MIele, A.E, Boumis, G, Williams, D.L, Angelucci, F.
Deposit date:2018-02-02
Release date:2018-06-06
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Fragment-Based Discovery of a Regulatory Site in Thioredoxin Glutathione Reductase Acting as "Doorstop" for NADPH Entry.
ACS Chem. Biol., 13, 2018
6DQB
DownloadVisualize
BU of 6dqb by Molmil
LINKED KDM5A JMJ DOMAIN FORMING COVALENT BOND TO INHIBITOR N71 i.e. 2-((3-(4-(dimethylamino)but-2-enamido)phenyl)(2-(piperidin-1-yl)ethoxy)methyl)thieno[3,2-b]pyridine-7-carboxylic acid
Descriptor: 2-{(R)-(3-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, 2-{(R)-(3-{[4-(dimethylamino)butanoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, 2-{(S)-(3-{[4-(dimethylamino)butanoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, ...
Authors:Horton, J.R, Cheng, X.
Deposit date:2018-06-10
Release date:2018-11-21
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.791 Å)
Cite:Structure-Based Engineering of Irreversible Inhibitors against Histone Lysine Demethylase KDM5A.
J. Med. Chem., 61, 2018
6DQ8
DownloadVisualize
BU of 6dq8 by Molmil
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR N49 i.e. 2-((2-chlorophenyl)(2-(1-methylpyrrolidin-2-yl)ethoxy)methyl)thieno[3,2-b]pyridine-7-carboxylic acid
Descriptor: 1,2-ETHANEDIOL, 2-[(R)-(2-chlorophenyl){2-[(2S)-1-methylpyrrolidin-2-yl]ethoxy}methyl]thieno[3,2-b]pyridine-7-carboxylic acid, 2-[(S)-(2-chlorophenyl){2-[(2S)-1-methylpyrrolidin-2-yl]ethoxy}methyl]thieno[3,2-b]pyridine-7-carboxylic acid, ...
Authors:Horton, J.R, Cheng, X.
Deposit date:2018-06-10
Release date:2018-11-21
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.46 Å)
Cite:Structure-Based Engineering of Irreversible Inhibitors against Histone Lysine Demethylase KDM5A.
J. Med. Chem., 61, 2018
6DQ6
DownloadVisualize
BU of 6dq6 by Molmil
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR N44 i.e. 3-((2-(pyridin-2-yl)-6-(4-(vinylsulfonyl)-1,4-diazepan-1-yl)pyrimidin-4-yl)amino)propanoic acid
Descriptor: DIMETHYL SULFOXIDE, GLYCEROL, Linked KDM5A Jmj Domain, ...
Authors:Horton, J.R, Cheng, X.
Deposit date:2018-06-10
Release date:2018-11-21
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.587 Å)
Cite:Structure-Based Engineering of Irreversible Inhibitors against Histone Lysine Demethylase KDM5A.
J. Med. Chem., 61, 2018

 

123>

217705

PDB entries from 2024-03-27

PDB statisticsPDBj update infoContact PDBjnumon