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2XRU
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BU of 2xru by Molmil
AURORA-A T288E COMPLEXED WITH PHA-828300
Descriptor: 3-({[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]CARBONYL}AMINO)-N-[(1R)-1-PHENYLPROPYL]-1H-THIENO[3,2-C]PYRAZOLE-5-CARBOXAMIDE, SERINE/THREONINE-PROTEIN KINASE 6
Authors:Bindi, S, Fancelli, D, Alli, C, Berta, D, Bertrand, J.A, Cameron, A.D, Cappella, P, Carpinelli, P, Cervi, G, Croci, W, D'Anello, M, Forte, B, LauraGiorgini, M, Marsiglio, A, Moll, J, Pesenti, E, Pittala, V, Pulici, M, Riccardi-Sirtori, F, Roletto, F, Soncini, C, Storici, P, Varasi, M, Volpi, D, Zugnoni, P, Vianello, P.
Deposit date:2010-09-22
Release date:2010-09-29
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Thieno[3,2-C]Pyrazoles: A Novel Class of Aurora Inhibitors with Favorable Antitumor Activity.
Bioorg.Med.Chem., 18, 2010
1AFE
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BU of 1afe by Molmil
HUMAN ALPHA-THROMBIN INHIBITION BY CBZ-PRO-AZALYS-ONP
Descriptor: 2-[N'-(4-AMINO-BUTYL)-HYDRAZINOCARBONYL]-PYRROLIDINE-1-CARBOXYLIC ACID BENZYL ESTER, 2-acetamido-2-deoxy-beta-D-glucopyranose, ALPHA-THROMBIN (LARGE SUBUNIT), ...
Authors:De Simone, G, Balliano, G, Milla, P, Gallina, C, Giordano, C, Tarricone, C, Rizzi, M, Bolognesi, M, Ascenzi, P.
Deposit date:1997-03-06
Release date:1997-12-03
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (2 Å)
Cite:Human alpha-thrombin inhibition by the highly selective compounds N-ethoxycarbonyl-D-Phe-Pro-alpha-azaLys p-nitrophenyl ester and N-carbobenzoxy-Pro-alpha-azaLys p-nitrophenyl ester: a kinetic, thermodynamic and X-ray crystallographic study.
J.Mol.Biol., 269, 1997
1AE8
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BU of 1ae8 by Molmil
HUMAN ALPHA-THROMBIN INHIBITION BY EOC-D-PHE-PRO-AZALYS-ONP
Descriptor: 1-ETHOXYCARBONYL-D-PHE-PRO-2(4-AMINOBUTYL)HYDRAZINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, ALPHA-THROMBIN (LARGE SUBUNIT), ...
Authors:De Simone, G, Balliano, G, Milla, P, Gallina, C, Giordano, C, Tarricone, C, Rizzi, M, Bolognesi, M, Ascenzi, P.
Deposit date:1997-03-06
Release date:1997-12-03
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (2 Å)
Cite:Human alpha-thrombin inhibition by the highly selective compounds N-ethoxycarbonyl-D-Phe-Pro-alpha-azaLys p-nitrophenyl ester and N-carbobenzoxy-Pro-alpha-azaLys p-nitrophenyl ester: a kinetic, thermodynamic and X-ray crystallographic study.
J.Mol.Biol., 269, 1997
1ZVX
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BU of 1zvx by Molmil
Crystal structure of the complex between MMP-8 and a phosphonate inhibitor (R-enantiomer)
Descriptor: (1R)-1-{[(4'-METHOXY-1,1'-BIPHENYL-4-YL)SULFONYL]AMINO}-2-METHYLPROPYLPHOSPHONIC ACID, CALCIUM ION, Neutrophil collagenase, ...
Authors:Pochetti, G, Gavuzzo, E, Campestre, C, Agamennone, M, Tortorella, P, Consalvi, V, Gallina, C, Hiller, O, Tschesche, H, Tucker, P.A, Mazza, F.
Deposit date:2005-06-03
Release date:2006-05-16
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.87 Å)
Cite:Structural insight into the stereoselective inhibition of MMP-8 by enantiomeric sulfonamide phosphonates.
J.Med.Chem., 49, 2006
1ZS0
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BU of 1zs0 by Molmil
Crystal structure of the complex between MMP-8 and a phosphonate inhibitor (S-enantiomer)
Descriptor: (1S)-1-{[(4'-METHOXY-1,1'-BIPHENYL-4-YL)SULFONYL]AMINO}-2-METHYLPROPYLPHOSPHONIC ACID, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ...
Authors:Pochetti, G, Gavuzzo, E, Campestre, C, Agamennone, M, Tortorella, P, Consalvi, V, Gallina, C, Hiller, O, Tschesche, H, Tucker, P.A, Mazza, F.
Deposit date:2005-05-23
Release date:2006-05-02
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.56 Å)
Cite:Structural insight into the stereoselective inhibition of MMP-8 by enantiomeric sulfonamide phosphonates.
J.Med.Chem., 49, 2006
1ZP5
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BU of 1zp5 by Molmil
Crystal structure of the complex between MMP-8 and a N-hydroxyurea inhibitor
Descriptor: CALCIUM ION, N-{2-[(4'-CYANO-1,1'-BIPHENYL-4-YL)OXY]ETHYL}-N'-HYDROXY-N-METHYLUREA, Neutrophil collagenase, ...
Authors:Campestre, C, Agamennone, M, Tortorella, P, Preziuso, S, Biasone, A, Gavuzzo, E, Pochetti, G, Mazza, F, Tschesche, H, Gallina, C.
Deposit date:2005-05-16
Release date:2005-12-06
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:N-Hydroxyurea as zinc binding group in matrix metalloproteinase inhibition: Mode of binding in a complex with MMP-8.
Bioorg.Med.Chem.Lett., 16, 2006
1I73
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BU of 1i73 by Molmil
COMPLEX OF PRO-LEU-L-TRP PHOSPHONATE WITH THE CATALITIC DOMAIN OF MATRIX METALLO PROTEINASE-8 (MET80 FORM)
Descriptor: CALCIUM ION, NEUTROPHIL COLLAGENASE, THREE RESIDUE PEPTIDE INHIBITOR, ...
Authors:Gavuzzo, E, Pochetti, G, Mazza, F, Gallina, C, Gorini, B, D'Alessio, S, Pieper, M, Tschesche, H, Tucker, P.A.
Deposit date:2001-03-07
Release date:2001-03-21
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Two crystal structures of human neutrophil collagenase, one complexed with a primed- and the other with an unprimed-side inhibitor: implications for drug design.
J.Med.Chem., 43, 2000
1I76
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BU of 1i76 by Molmil
COMPLEX OF 2-(BIPHENYL-4-SULFONYL)-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID (D-TIC DERIVATIVE) WITH T CATALITIC DOMAIN OF MATRIX METALLO PROTEINASE-8 (MET80 FORM)
Descriptor: 2-(BIPHENYL-4-SULFONYL)-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID, CALCIUM ION, NEUTROPHIL COLLAGENASE, ...
Authors:Gavuzzo, E, Pochetti, G, Mazza, F, Gallina, C, Gorini, B, D'Alessio, S, Pieper, M, Tschesche, H, Tucker, P.A.
Deposit date:2001-03-08
Release date:2001-03-21
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Two crystal structures of human neutrophil collagenase, one complexed with a primed- and the other with an unprimed-side inhibitor: implications for drug design.
J.Med.Chem., 43, 2000
4OOW
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BU of 4oow by Molmil
HCV NS5B polymerase with a fragment of quercetagetin
Descriptor: CATECHOL, RNA-directed RNA polymerase
Authors:Guichou, J.F, Ahmed-Belkacem, A, Rozenn, B, Nazim, N, Hernandez, E, Pallier, C, Pawlotsky, J.M.
Deposit date:2014-02-04
Release date:2014-12-17
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.57 Å)
Cite:Inhibition of RNA binding to hepatitis C virus RNA-dependent RNA polymerase: a new mechanism for antiviral intervention.
Nucleic Acids Res., 42, 2014
2K2J
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BU of 2k2j by Molmil
NMR solution structure of the split PH domain from Phospholipase C gamma 2
Descriptor: 1-phosphatidylinositol-4,5-bisphosphate phosphodiesterase gamma-2
Authors:Harris, R, Bunney, T.D, Katan, M, Driscoll, P.C.
Deposit date:2008-04-02
Release date:2008-09-09
Last modified:2024-05-01
Method:SOLUTION NMR
Cite:Rac Regulates Its Effector Phospholipase C{gamma}2 through Interaction with a Split Pleckstrin Homology Domain.
J.Biol.Chem., 283, 2008
8CBH
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BU of 8cbh by Molmil
SHP2 in complex with a novel allosteric inhibitor
Descriptor: Tyrosine-protein phosphatase non-receptor type 11, [(1~{S},6~{R},7~{S})-3-[3-[2,3-bis(chloranyl)phenyl]-2~{H}-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
Authors:di Fabio, R, Petrocchi, A.
Deposit date:2023-01-25
Release date:2023-04-26
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (2.24 Å)
Cite:Discovery of a Novel Series of Imidazopyrazine Derivatives as Potent SHP2 Allosteric Inhibitors.
Acs Med.Chem.Lett., 14, 2023
8B5Y
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BU of 8b5y by Molmil
SHP2 in complex with allosteric imidazopyrazine inhibitor
Descriptor: (1~{S})-1'-[5-[2-(trifluoromethyl)pyridin-3-yl]sulfanyl-3~{H}-imidazo[4,5-b]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine, FORMIC ACID, Tyrosine-protein phosphatase non-receptor type 11
Authors:Torrente, E, Petrocchi, A.
Deposit date:2022-09-25
Release date:2023-01-18
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Discovery of a Novel Series of Imidazopyrazine Derivatives as Potent SHP2 Allosteric Inhibitors.
Acs Med.Chem.Lett., 14, 2023
5NGE
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BU of 5nge by Molmil
Crystal structure of USP7 in complex with the non-covalent inhibitor, FT671
Descriptor: 5-[[1-[(3~{S})-4,4-bis(fluoranyl)-3-(3-fluoranylpyrazol-1-yl)butanoyl]-4-oxidanyl-piperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-one, Ubiquitin carboxyl-terminal hydrolase 7
Authors:Turnbull, A.P, Krajewski, W.W, Ioannidis, S, Kessler, B.M, Komander, D.
Deposit date:2017-03-17
Release date:2017-10-18
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Molecular basis of USP7 inhibition by selective small-molecule inhibitors.
Nature, 550, 2017
5NGF
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BU of 5ngf by Molmil
Crystal structure of USP7 in complex with the covalent inhibitor, FT827
Descriptor: 1,2-ETHANEDIOL, Ubiquitin carboxyl-terminal hydrolase 7, ~{N}-[2-[4-[4-[(1-methyl-4-oxidanylidene-pyrazolo[3,4-d]pyrimidin-5-yl)methyl]-4-oxidanyl-piperidin-1-yl]carbonylphenyl]phenyl]ethanesulfonamide
Authors:Krajewski, W.W, Turnbull, A.P, Ioannidis, S, Kessler, B.M, Komander, D.
Deposit date:2017-03-17
Release date:2017-10-18
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.33 Å)
Cite:Molecular basis of USP7 inhibition by selective small-molecule inhibitors.
Nature, 550, 2017
1QST
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BU of 1qst by Molmil
CRYSTAL STRUCTURE OF TETRAHYMENA GCN5
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, TGCN5 HISTONE ACETYL TRANSFERASE
Authors:Rojas, J.R, Trievel, R.C, Zhou, J, Mo, Y, Li, X, Berger, S.L, David Allis, C, Marmorstein, R.
Deposit date:1999-06-23
Release date:1999-09-08
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structure of Tetrahymena GCN5 bound to coenzyme A and a histone H3 peptide.
Nature, 401, 1999
1QSN
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BU of 1qsn by Molmil
CRYSTAL STRUCTURE OF TETRAHYMENA GCN5 WITH BOUND COENZYME A AND HISTONE H3 PEPTIDE
Descriptor: COENZYME A, HISTONE H3, TGCN5 HISTONE ACETYL TRANSFERASE
Authors:Rojas, J.R, Trievel, R.C, Zhou, J, Mo, Y, Li, X, Berger, S.L, David Allis, C, Marmorstein, R.
Deposit date:1999-06-22
Release date:1999-09-08
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure of Tetrahymena GCN5 bound to coenzyme A and a histone H3 peptide.
Nature, 401, 1999
6RB5
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BU of 6rb5 by Molmil
Trypanothione reductase in complex with 4-(((3-(8-(2-((1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl)ethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)propyl)(methyl)amino)methyl)-4-hydroxypiperidine-1-carboximidamide
Descriptor: 4-(((3-(8-(2-((1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl)ethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)propyl)(methyl)amino)methyl)-4-hydroxypiperidine-1-carboximidamide, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ...
Authors:Ilari, A, Fiorillo, A, Battista, T, Mocci, S.
Deposit date:2019-04-09
Release date:2020-05-13
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.977 Å)
Cite:Spiro-containing derivatives show antiparasitic activity against Trypanosoma brucei through inhibition of the trypanothione reductase enzyme.
Plos Negl Trop Dis, 14, 2020
1QSR
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BU of 1qsr by Molmil
CRYSTAL STRUCTURE OF TETRAHYMENA GCN5 WITH BOUND ACETYL-COENZYME A
Descriptor: ACETYL COENZYME *A, TGCN5 HISTONE ACETYL TRANSFERASE
Authors:Rojas, J.R, Trievel, R.C, Zhou, J, Mo, Y, Li, X, Berger, S.L, David Allis, C, Marmorstein, R.
Deposit date:1999-06-23
Release date:1999-09-08
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure of Tetrahymena GCN5 bound to coenzyme A and a histone H3 peptide.
Nature, 401, 1999
5LV0
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BU of 5lv0 by Molmil
Structure of Human Neurolysin (E475Q) in complex with amyloid-beta 35-40 peptide product
Descriptor: CHLORIDE ION, GLY-VAL-VAL amyloid 35-40 fragment, Neurolysin, ...
Authors:Masuyer, G, Berntsson, R.P.-A, Teixeira, P.F, Kmiec, B, Glaser, E, Stenmark, P.
Deposit date:2016-09-12
Release date:2017-12-06
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structural and functional analysis of Neurolysin, a new component of the mitochondrial peptidolytic network
To Be Published
5LUZ
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BU of 5luz by Molmil
Structure of Human Neurolysin (E475Q) in complex with neurotensin peptide products
Descriptor: CHLORIDE ION, GLYCEROL, Neurolysin, ...
Authors:Masuyer, G, Berntsson, R.P.-A, Teixeira, P.F, Kmiec, B, Glaser, E, Stenmark, P.
Deposit date:2016-09-12
Release date:2017-12-06
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Mechanism of Peptide Binding and Cleavage by the Human Mitochondrial Peptidase Neurolysin.
J. Mol. Biol., 430, 2018
5A87
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BU of 5a87 by Molmil
Crystal structure of the metallo-beta-lactamase VIM-5
Descriptor: GLYCEROL, METALLO-BETA-LACTAMASE VIM-5, ZINC ION
Authors:Brem, J, Duzgun, A.O, McDonough, M.A, Schofield, C.J.
Deposit date:2015-07-13
Release date:2015-12-23
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Comparison of Verona Integron-Borne Metallo-beta-Lactamase (VIM) Variants Reveals Differences in Stability and Inhibition Profiles.
Antimicrob. Agents Chemother., 60, 2015
5ANH
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BU of 5anh by Molmil
CRYSTAL STRUCTURE OF LACCASE FROM BASIDIOMYCETE PM1 (CECT 2971)
Descriptor: COPPER (II) ION, LACCASE, SULFATE ION
Authors:Medrano, F.J, Romero, A.
Deposit date:2015-09-07
Release date:2016-08-24
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.492 Å)
Cite:Re-Designing the Substrate Binding Pocket of Laccase for Enhanced Oxidation of Sinapic Acid
Catal.Sci..Technol, 6, 2016
2W2X
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BU of 2w2x by Molmil
Complex of Rac2 and PLCg2 spPH Domain
Descriptor: 1-PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE PHOSPHODIESTERASE GAMMA-2, 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE, MAGNESIUM ION, ...
Authors:Opaleye, O, Bunney, T.D, Roe, S.M, Pearl, L.H.
Deposit date:2008-11-04
Release date:2009-05-05
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural Insights Into Formation of an Active Signaling Complex between Rac and Phospholipase C Gamma 2.
Mol.Cell, 34, 2009
2W2W
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BU of 2w2w by Molmil
PLCg2 Split Pleckstrin Homology (PH) Domain
Descriptor: 1-PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE PHOSPHODIESTERASE GAMMA-2
Authors:Opaleye, O, Bunney, T.D, Roe, S.M, Pearl, L.H.
Deposit date:2008-11-04
Release date:2009-05-05
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structural Insights Into Formation of an Active Signaling Complex between Rac and Phospholipase C Gamma 2.
Mol.Cell, 34, 2009
2W2T
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BU of 2w2t by Molmil
Rac2 (G12V) in complex with GDP
Descriptor: GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, RAS-RELATED C3 BOTULINUM TOXIN SUBSTRATE 2
Authors:Opaleye, O, Bunney, T.D, Roe, S.M, Pearl, L.H.
Deposit date:2008-11-04
Release date:2009-05-05
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structural Insights Into Formation of an Active Signaling Complex between Rac and Phospholipase C Gamma 2.
Mol.Cell, 34, 2009

 

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