Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
Search by PDB author
2OP3
DownloadVisualize
BU of 2op3 by Molmil
The structure of cathepsin S with a novel 2-arylphenoxyacetaldehyde inhibitor derived by the Substrate Activity Screening (SAS) method
Descriptor: 2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80-HEPTACOSAOXADOOCTACONTAN-82-OL, 2-[(2',3',4'-TRIFLUOROBIPHENYL-2-YL)OXY]ETHANOL, Cathepsin S, ...
Authors:Spraggon, G, Inagaki, H, Tsuruoka, H, Hornsby, M, Lesley, S.A, Ellman, J.A.
Deposit date:2007-01-26
Release date:2007-05-22
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Characterization and optimization of selective, nonpeptidic inhibitors of cathepsin S with an unprecedented binding mode.
J.Med.Chem., 50, 2007
7U4O
DownloadVisualize
BU of 7u4o by Molmil
Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((9-propyl-5,6-dihydrothieno[3,4-h]quinazolin-2-yl)thio)butan-2-one, an allosteric inhibitor
Descriptor: 3,3-dimethyl-1-{[(9aM)-9-propyl-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]sulfanyl}butan-2-one, Dual specificity protein phosphatase 10
Authors:Gannam, Z.T.K, Jamali, H, Lolis, E, Anderson, K.S, Ellman, J.A, Bennett, A.M.
Deposit date:2022-02-28
Release date:2022-10-05
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Defining the structure-activity relationship for a novel class of allosteric MKP5 inhibitors.
Eur.J.Med.Chem., 243, 2022
7U4R
DownloadVisualize
BU of 7u4r by Molmil
Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((9-propyl-5,6-dihydrothieno[2,3-h]quinazolin-2-yl)thio)butan-2-one, an allosteric inhibitor
Descriptor: 3,3-dimethyl-1-{[(9aM)-9-propyl-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]sulfanyl}butan-2-one, Dual specificity protein phosphatase 10
Authors:Gannam, Z.T.K, Jamali, H, Gentzel, E, Lolis, E, Anderson, K.S, Ellman, J.A, Bennett, A.M.
Deposit date:2022-02-28
Release date:2022-10-05
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (3.14 Å)
Cite:Defining the structure-activity relationship for a novel class of allosteric MKP5 inhibitors.
Eur.J.Med.Chem., 243, 2022
7UMV
DownloadVisualize
BU of 7umv by Molmil
Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((5,6-dihydropyrido[2,3-h]quinazolin-2-yl)thio)butan-2-one, an allosteric inhibitor
Descriptor: 1-{[(10aP)-5,6-dihydropyrido[2,3-h]quinazolin-2-yl]sulfanyl}-3,3-dimethylbutan-2-one, ACETATE ION, Dual specificity protein phosphatase 10
Authors:Gannam, Z.T.K, Jamali, H, Lolis, E, Anderson, K.S, Ellman, J.A, Bennett, A.M.
Deposit date:2022-04-07
Release date:2022-10-05
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Defining the structure-activity relationship for a novel class of allosteric MKP5 inhibitors.
Eur.J.Med.Chem., 243, 2022
7UN4
DownloadVisualize
BU of 7un4 by Molmil
Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((9-propyl-5,6-dihydrothieno[3,4-h]quinazolin-2-yl)thio)butan-2-one, an allosteric inhibitor
Descriptor: 1-{[(9aM)-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]sulfanyl}-3,3-dimethylbutan-2-one, Dual specificity protein phosphatase 10
Authors:Gannam, Z.T.K, Jamali, H, Lolis, E, Anderson, K.S, Ellman, J.A, Bennett, A.M.
Deposit date:2022-04-08
Release date:2022-10-05
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Defining the structure-activity relationship for a novel class of allosteric MKP5 inhibitors.
Eur.J.Med.Chem., 243, 2022
7UN0
DownloadVisualize
BU of 7un0 by Molmil
Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((9-chloro-5,6-dihydrobenzo[h]quinazolin-2-yl)thio)butan-2-one, an allosteric inhibitor
Descriptor: 1-[(9-chlorobenzo[h]quinazolin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one, Dual specificity protein phosphatase 10
Authors:Gannam, Z.T.K, Jamali, H, Lolis, E, Anderson, K.S, Ellman, J.A, Bennett, A.M.
Deposit date:2022-04-08
Release date:2022-10-05
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (3 Å)
Cite:Defining the structure-activity relationship for a novel class of allosteric MKP5 inhibitors.
Eur.J.Med.Chem., 243, 2022
7UMU
DownloadVisualize
BU of 7umu by Molmil
Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((5,6-dihydrobenzo[h]quinazolin-2-yl)thio)butan-2-one, an allosteric inhibitor
Descriptor: 1-[(benzo[h]quinazolin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Dual specificity protein phosphatase 10
Authors:Gannam, Z.T.K, Jamali, H, Lolis, E, Anderson, K.S, Ellman, J.A, Bennett, A.M.
Deposit date:2022-04-07
Release date:2022-10-05
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.51 Å)
Cite:Defining the structure-activity relationship for a novel class of allosteric MKP5 inhibitors.
Eur.J.Med.Chem., 243, 2022
2H7J
DownloadVisualize
BU of 2h7j by Molmil
Crystal Structure of Cathepsin S in complex with a Nonpeptidic Inhibitor.
Descriptor: 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, Cathepsin S, N-[(1S)-1-{1-[(1R,3E)-1-ACETYLPENT-3-EN-1-YL]-1H-1,2,3-TRIAZOL-4-YL}-1,2-DIMETHYLPROPYL]BENZAMIDE
Authors:Patterson, A.W, Wood, W.J, Hornsby, M, Lesley, S, Spraggon, G, Ellman, J.A.
Deposit date:2006-06-02
Release date:2006-10-24
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Identification of selective, nonpeptidic nitrile inhibitors of cathepsin s using the substrate activity screening method.
J.Med.Chem., 49, 2006
2HXZ
DownloadVisualize
BU of 2hxz by Molmil
Crystal Structure of Cathepsin S in complex with a Nonpeptidic Inhibitor (Hexagonal spacegroup)
Descriptor: Cathepsin S, N-[(1S)-1-{1-[(1R,3E)-1-ACETYLPENT-3-EN-1-YL]-1H-1,2,3-TRIAZOL-4-YL}-1,2-DIMETHYLPROPYL]BENZAMIDE, SULFATE ION
Authors:Patterson, A.W, Wood, W.J, Hornsby, M, Lesley, S, Spraggon, G, Ellman, J.A.
Deposit date:2006-08-04
Release date:2006-10-24
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Identification of selective, nonpeptidic nitrile inhibitors of cathepsin s using the substrate activity screening method.
J.Med.Chem., 49, 2006
1LF3
DownloadVisualize
BU of 1lf3 by Molmil
CRYSTAL STRUCTURE OF PLASMEPSIN II FROM P FALCIPARUM IN COMPLEX WITH INHIBITOR EH58
Descriptor: N-(1-BENZYL-3-{[3-(1,3-DIOXO-1,3-DIHYDRO-ISOINDOL-2-YL)-PROPIONYL]-[2-(HEXAHYDRO-BENZO[1,3]DIOXOL-5-YL)-ETHYL]-AMINO}-2-HYDROXY-PROPYL)-4-BENZYLOXY-3,5-DIMETHOXY-BENZAMIDE, plasmepsin 2
Authors:Asojo, O.A, Gulnik, S.V, Afonina, E, Yu, B, Ellman, J.A, Haque, T.S, Silva, A.M.
Deposit date:2002-04-10
Release date:2002-10-10
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Novel uncomplexed and complexed structures of plasmepsin II, an aspartic protease from Plasmodium falciparum.
J.Mol.Biol., 327, 2003
1LF4
DownloadVisualize
BU of 1lf4 by Molmil
STRUCTURE OF PLASMEPSIN II
Descriptor: Plasmepsin 2
Authors:Asojo, O.A, Gulnik, S.V, Afonina, E, Yu, B, Ellman, J.A, Haque, T.S, Silva, A.M.
Deposit date:2002-04-10
Release date:2002-10-10
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Novel uncomplexed and complexed structures of plasmepsin II, an aspartic protease from Plasmodium falciparum.
J.Mol.Biol., 327, 2003
1LS5
DownloadVisualize
BU of 1ls5 by Molmil
Crystal structure of plasmepsin IV from P. falciparum in complex with pepstatin A
Descriptor: Pepstatin, plasmepsin IV
Authors:Asojo, O.A, Gulnik, S.V, Afonina, E, Yu, B, Ellman, J.A, Haque, T.S, Silva, A.M.
Deposit date:2002-05-16
Release date:2002-06-12
Last modified:2013-02-27
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Novel uncomplexed and complexed structures of plasmepsin II, an aspartic protease from Plasmodium falciparum.
J.Mol.Biol., 327, 2003
1ME3
DownloadVisualize
BU of 1me3 by Molmil
High Resolution Crystal Structure Analysis Of Cruzain non-covalently Bound To A Hydroxymethyl Ketone Inhibitor (II)
Descriptor: Cruzipain, [1-(3-HYDROXY-2-OXO-1-PHENETHYL-PROPYLCARBAMOYL)2-PHENYL-ETHYL]-CARBAMIC ACID PYRIDIN-4-YLMETHYL ESTER
Authors:Brinen, L.S, Huang, L, Ellman, J.A.
Deposit date:2002-08-07
Release date:2002-12-18
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Crystal Structures of Reversible Ketone-based Inhibitors of the Cysteine Protease Cruzain
Bioorg.Med.Chem., 11, 2003
1ME4
DownloadVisualize
BU of 1me4 by Molmil
High Resolution Crystal Structure Analysis Of Cruzain non-covalently Bound To A Hydroxymethyl Ketone Inhibitor (I)
Descriptor: CRUZIPAIN, [1-(1-BENZYL-3-HYDROXY-2-OXO-PROPYLCARBAMOYL)-2-PHENYL-ETHYL]-CARBAMIC ACID BENZYL ESTER
Authors:Brinen, L.S, Huang, L, Ellman, J.A.
Deposit date:2002-08-07
Release date:2002-12-18
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Crystal Structures of Reversible Ketone-based Inhibitors of the Cysteine Protease Cruzain
Bioorg.Med.Chem., 11, 2003
3IUT
DownloadVisualize
BU of 3iut by Molmil
The Crystal Structure of Cruzain in Complex with a Tetrafluorophenoxymethyl Ketone Inhibitor
Descriptor: (3S)-3-(4-{(1S)-1,2-dimethyl-1-[(quinolin-6-ylmethyl)amino]propyl}-1H-1,2,3-triazol-1-yl)heptan-2-one, 1,2-ETHANEDIOL, Cruzipain
Authors:Kerr, I.D, Debnath, M, Brinen, L.S.
Deposit date:2009-08-31
Release date:2010-03-02
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Nonpeptidic tetrafluorophenoxymethyl ketone cruzain inhibitors as promising new leads for chagas disease chemotherapy.
J.Med.Chem., 53, 2010
6MC1
DownloadVisualize
BU of 6mc1 by Molmil
Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((9-(methylthio)-5,6-dihydrothieno[3,4-h]quinazolin-2-yl)thio)butan-2-one, an allosteric inhibitor
Descriptor: 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 3,3-dimethyl-1-{[9-(methylsulfanyl)-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]sulfanyl}butan-2-one, ACETATE ION, ...
Authors:Gannam, Z.T.K, Anderson, K.S, Bennett, A.M, Lolis, E.
Deposit date:2018-08-30
Release date:2020-08-19
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:An allosteric site on MKP5 reveals a strategy for small-molecule inhibition.
Sci.Signal., 13, 2020
7RAN
DownloadVisualize
BU of 7ran by Molmil
5-HT2AR bound to a novel agonist in complex with a mini-Gq protein and an active-state stabilizing single-chain variable fragment (scFv16) obtained by cryo-electron microscopy (cryoEM)
Descriptor: (3R)-3-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-1-ium, 5-hydroxytryptamine receptor 2A, G protein subunit q (Gi2-mini-Gq chimera), ...
Authors:Barros-Alvarez, X, Kim, K, Panova, O, Roth, B.L, Skiniotis, G.
Deposit date:2021-07-02
Release date:2022-07-06
Last modified:2022-11-02
Method:ELECTRON MICROSCOPY (3.45 Å)
Cite:Bespoke library docking for 5-HT 2A receptor agonists with antidepressant activity.
Nature, 610, 2022
5OVR
DownloadVisualize
BU of 5ovr by Molmil
X-Ray Characterization of Striatal-Enriched Protein Tyrosine Phosphatase Inhibitors
Descriptor: Tyrosine-protein phosphatase non-receptor type 5, [(~{S})-[4-[3-[(~{R})-(3,4-dichlorophenyl)-oxidanyl-methyl]phenyl]phenyl]-oxidanyl-methyl]phosphonic acid
Authors:Kack, H, Wissler, L.
Deposit date:2017-08-29
Release date:2017-11-22
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:X-ray Characterization and Structure-Based Optimization of Striatal-Enriched Protein Tyrosine Phosphatase Inhibitors.
J. Med. Chem., 60, 2017
5OVX
DownloadVisualize
BU of 5ovx by Molmil
X-Ray Characterization of Striatal-Enriched Protein Tyrosine Phosphatase Inhibitors
Descriptor: Tyrosine-protein phosphatase non-receptor type 5, [(~{S})-[4-[3-[(~{S})-(3,4-dichlorophenyl)-oxidanyl-methyl]phenyl]phenyl]-oxidanyl-methyl]phosphonic acid
Authors:Kack, H, Wissler, L.
Deposit date:2017-08-30
Release date:2017-11-22
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:X-ray Characterization and Structure-Based Optimization of Striatal-Enriched Protein Tyrosine Phosphatase Inhibitors.
J. Med. Chem., 60, 2017
5OW1
DownloadVisualize
BU of 5ow1 by Molmil
X-Ray Characterization of Striatal-Enriched Protein Tyrosine Phosphatase Inhibitors
Descriptor: Tyrosine-protein phosphatase non-receptor type 5, [[3-(3-cyclohexyl-2-oxidanyl-phenyl)phenyl]-bis(fluoranyl)methyl]phosphonic acid
Authors:Kack, H, Wissler, L.
Deposit date:2017-08-30
Release date:2017-11-22
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:X-ray Characterization and Structure-Based Optimization of Striatal-Enriched Protein Tyrosine Phosphatase Inhibitors.
J. Med. Chem., 60, 2017
3F9Q
DownloadVisualize
BU of 3f9q by Molmil
Re-refinement of uncomplexed plasmepsin II from Plasmodium falciparum.
Descriptor: Plasmepsin-2
Authors:Robbins, A.H, Mckenna, R.
Deposit date:2008-11-14
Release date:2009-03-10
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystallographic evidence for noncoplanar catalytic aspartic acids in plasmepsin II resides in the Protein Data Bank.
Acta Crystallogr.,Sect.D, 65, 2009
1LEE
DownloadVisualize
BU of 1lee by Molmil
CRYSTAL STRUCTURE OF PLASMEPSIN FROM P. FALCIPARUM IN COMPLEX WITH INHIBITOR RS367
Descriptor: 4-AMINO-N-{4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-1-ISOBUTYL-5-PHENYL-PENTYL}-BENZAMIDE, Plasmepsin 2
Authors:Asojo, O.A, Afonina, E, Gulnik, S.V, Yu, B, Erickson, J.W, Randad, R, Mehadjed, D, Silva, A.M.
Deposit date:2002-04-09
Release date:2002-10-09
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structures of Ser205 mutant plasmepsin II from Plasmodium falciparum at 1.8 A in complex with the inhibitors rs367 and rs370.
Acta Crystallogr.,Sect.D, 58, 2002
1LF2
DownloadVisualize
BU of 1lf2 by Molmil
CRYSTAL STRUCTURE OF PLASMEPSIN II FROM P FALCIPARUM IN COMPLEX WITH INHIBITOR RS370
Descriptor: 3-AMINO-N-{4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-1-ISOBUTYL-5-PHENYL-PENTYL}-BENZAMIDE, Plasmepsin 2
Authors:Asojo, O.A, Afonina, E, Gulnik, S.V, Yu, B, Erickson, J.W, Randad, R, Mehadjed, D, Silva, A.M.
Deposit date:2002-04-10
Release date:2002-10-10
Last modified:2021-10-27
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structures of Ser205 mutant plasmepsin II from Plasmodium falciparum at 1.8 A in complex with the inhibitors rs367 and rs370.
Acta Crystallogr.,Sect.D, 58, 2002

217705

PDB entries from 2024-03-27

PDB statisticsPDBj update infoContact PDBjnumon