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8HVP
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BU of 8hvp by Molmil
STRUCTURE AT 2.5-ANGSTROMS RESOLUTION OF CHEMICALLY SYNTHESIZED HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 PROTEASE COMPLEXED WITH A HYDROXYETHYLENE*-BASED INHIBITOR
Descriptor: HIV-1 PROTEASE, INHIBITOR VAL-SER-GLN-ASN-LEU-PSI(CH(OH)-CH2)-VAL-ILE-VAL (U-85548E)
Authors:Jaskolski, M, Miller, M, Tomasselli, A.G, Sawyer, T.K, Staples, D.G, Heinrikson, R.L, Schneider, J, Kent, S.B.H, Wlodawer, A.
Deposit date:1990-10-26
Release date:1993-10-31
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure at 2.5-A resolution of chemically synthesized human immunodeficiency virus type 1 protease complexed with a hydroxyethylene-based inhibitor.
Biochemistry, 30, 1991
4DD8
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BU of 4dd8 by Molmil
ADAM-8 metalloproteinase domain with bound batimastat
Descriptor: 4-(N-HYDROXYAMINO)-2R-ISOBUTYL-2S-(2-THIENYLTHIOMETHYL)SUCCINYL-L-PHENYLALANINE-N-METHYLAMIDE, CALCIUM ION, CHLORIDE ION, ...
Authors:Hall, T, Shieh, H.S, Day, J.E, Caspers, N, Chrencik, J.E, Williams, J.M, Pegg, L.E, Pauley, A.M, Moon, A.F, Krahn, J.M, Fischer, D.H, Kiefer, J.R, Tomasselli, A.G, Zack, M.D.
Deposit date:2012-01-18
Release date:2012-06-06
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure of human ADAM-8 catalytic domain complexed with batimastat.
Acta Crystallogr.,Sect.F, 68, 2012
2P83
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BU of 2p83 by Molmil
Potent and selective isophthalamide S2 hydroxyethylamine inhibitor of BACE1
Descriptor: Beta-secretase 1, N~3~-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-N~1~,N~1~-DIPROPYLBENZENE-1,3,5-TRICARBOXAMIDE, PHOSPHATE ION
Authors:Benson, T.E, Prince, D.B, Tomasselli, A.G, Emmons, T.L, Paddock, D.J.
Deposit date:2007-03-21
Release date:2007-06-19
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Potent and selective isophthalamide S(2) hydroxyethylamine inhibitors of BACE1.
Bioorg.Med.Chem.Lett., 17, 2007
2HIZ
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BU of 2hiz by Molmil
Crystal Structure of human beta-secretase (BACE) in the presence of an inhibitor
Descriptor: BENZYL [(1S)-2-({(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}AMINO)-2-OXO-1-{[(1-PROPYLBUTYL)SULFONYL]METHYL}ETHYL]CARBAMATE, Beta-secretase 1, PHOSPHATE ION
Authors:Benson, T.E, Prince, D.B, Tomasselli, A.G, Emmons, T.L, Paddock, D.J.
Deposit date:2006-06-29
Release date:2007-01-23
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Design of potent inhibitors of human beta-secretase. Part 1.
Bioorg.Med.Chem.Lett., 17, 2007
2HM1
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BU of 2hm1 by Molmil
Crystal Structure of human beta-secretase (BACE) in the presence of an inhibitor (2)
Descriptor: Beta-secretase 1, N-{(1S)-2-({(1S,2R)-1-(3,5-DIFLUOROBENZYL)-3-[(3-ETHYLBENZYL)AMINO]-2-HYDROXYPROPYL}AMINO)-2-OXO-1-[(PENTYLSULFONYL)METHYL]ETHYL}NICOTINAMIDE
Authors:Benson, T.E, Prince, D.B, Tomasselli, A.G, Emmons, T.L, Paddock, D.J.
Deposit date:2006-07-10
Release date:2007-01-23
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Design of potent inhibitors of human beta-secretase. Part 2.
Bioorg.Med.Chem.Lett., 17, 2007
2IQG
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BU of 2iqg by Molmil
Crystal Structure of Hydroxyethyl Secondary Amine-based Peptidomimetic Inhibitor of Human Beta-Secretase (BACE)
Descriptor: Beta-secretase 1, N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-IODOBENZYL)AMINO]PROPYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE
Authors:Benson, T.E, Woods, D.D, Prince, D.B, Tomasselli, A.G, Emmons, T.L.
Deposit date:2006-10-13
Release date:2007-02-27
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Design, Synthesis, and Crystal Structure of Hydroxyethyl Secondary Amine-Based Peptidomimetic Inhibitors of Human beta-Secretase.
J.Med.Chem., 50, 2007
3KJF
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BU of 3kjf by Molmil
Caspase 3 Bound to a covalent inhibitor
Descriptor: (3S)-3-({[(5S,10aS)-2-{(2S)-4-carboxy-2-[(phenylacetyl)amino]butyl}-1,3-dioxo-2,3,5,7,8,9,10,10a-octahydro-1H-[1,2,4]triazolo[1,2-a]cinnolin-5-yl]carbonyl}amino)-4-oxopentanoic acid, Caspase-3
Authors:Kamtekar, S, Watt, W, Finzel, B.C, Harris, M.S, Blinn, J, Wang, Z, Tomasselli, A.G.
Deposit date:2009-11-03
Release date:2010-08-11
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Kinetic and structural characterization of caspase-3 and caspase-8 inhibition by a novel class of irreversible inhibitors.
Biochim.Biophys.Acta, 1804, 2010
3KJN
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BU of 3kjn by Molmil
Caspase 8 bound to a covalent inhibitor
Descriptor: (3S)-3-({[(5S)-2-{2-[(1H-benzimidazol-5-ylcarbonyl)amino]ethyl}-7-(cyclohexylmethyl)-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-5-yl]carbonyl}amino)-4-oxopentanoic acid, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Caspase-8
Authors:Kamtekar, S, Watt, W, Finzel, B.C, Harris, M.S, Blinn, J, Wang, Z, Tomasselli, A.G.
Deposit date:2009-11-03
Release date:2010-08-11
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Kinetic and structural characterization of caspase-3 and caspase-8 inhibition by a novel class of irreversible inhibitors.
Biochim.Biophys.Acta, 1804, 2010
3KJQ
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BU of 3kjq by Molmil
Caspase 8 with covalent inhibitor
Descriptor: (3S)-3-({[(5S,8R)-2-(3-carboxypropyl)-8-(2-{[(4-chlorophenyl)acetyl]amino}ethyl)-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-5-yl]carbonyl}amino)-4-oxopentanoic acid, Caspase-8
Authors:Kamtekar, S, Watt, W, Finzel, B.C, Harris, M.S, Blinn, J, Wang, Z, Tomasselli, A.G.
Deposit date:2009-11-03
Release date:2010-08-11
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Kinetic and structural characterization of caspase-3 and caspase-8 inhibition by a novel class of irreversible inhibitors.
Biochim.Biophys.Acta, 1804, 2010
1AKY
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BU of 1aky by Molmil
HIGH-RESOLUTION STRUCTURES OF ADENYLATE KINASE FROM YEAST LIGATED WITH INHIBITOR AP5A, SHOWING THE PATHWAY OF PHOSPHORYL TRANSFER
Descriptor: ADENYLATE KINASE, BIS(ADENOSINE)-5'-PENTAPHOSPHATE, IMIDAZOLE
Authors:Abele, U, Schulz, G.E.
Deposit date:1995-07-28
Release date:1995-11-14
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:High-resolution structures of adenylate kinase from yeast ligated with inhibitor Ap5A, showing the pathway of phosphoryl transfer.
Protein Sci., 4, 1995
2AK3
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BU of 2ak3 by Molmil
THE THREE-DIMENSIONAL STRUCTURE OF THE COMPLEX BETWEEN MITOCHONDRIAL MATRIX ADENYLATE KINASE AND ITS SUBSTRATE AMP AT 1.85 ANGSTROMS RESOLUTION
Descriptor: ADENOSINE MONOPHOSPHATE, ADENYLATE KINASE ISOENZYME-3, SULFATE ION
Authors:Diederichs, K, Schulz, G.E.
Deposit date:1995-03-07
Release date:1995-05-08
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:The refined structure of the complex between adenylate kinase from beef heart mitochondrial matrix and its substrate AMP at 1.85 A resolution.
J.Mol.Biol., 217, 1991
1DVR
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BU of 1dvr by Molmil
STRUCTURE OF A MUTANT ADENYLATE KINASE LIGATED WITH AN ATP-ANALOGUE SHOWING DOMAIN CLOSURE OVER ATP
Descriptor: ADENYLATE KINASE, PHOSPHODIFLUOROMETHYLPHOSPHONIC ACID-ADENYLATE ESTER
Authors:Schlauderer, G.J, Schulz, G.E.
Deposit date:1995-12-14
Release date:1996-04-03
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.36 Å)
Cite:Structure of a mutant adenylate kinase ligated with an ATP-analogue showing domain closure over ATP.
J.Mol.Biol., 256, 1996
1UPJ
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BU of 1upj by Molmil
HIV-1 PROTEASE COMPLEX WITH U095438 [3-[1-(4-BROMOPHENYL) ISOBUTYL]-4-HYDROXYCOUMARIN
Descriptor: 3-[1-(4-BROMO-PHENYL)-2-METHYL-PROPYL]-4-HYDROXY-CHROMEN-2-ONE, HIV-1 PROTEASE
Authors:Watenpaugh, K.D, Mulichak, A.M, Janakiraman, M.N.
Deposit date:1996-03-04
Release date:1996-10-14
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.22 Å)
Cite:Structure-based design of novel HIV protease inhibitors: carboxamide-containing 4-hydroxycoumarins and 4-hydroxy-2-pyrones as potent nonpeptidic inhibitors.
J.Med.Chem., 38, 1995
4UPJ
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BU of 4upj by Molmil
HUMAN IMMUNODEFICIENCY VIRUS TYPE 2 PROTEASE MUTANT WITH LYS 57 REPLACED BY LEU (K57L) COMPLEX WITH U097410 [4-HYDROXY-3-[1-[3-[[[[(TERT-BUTYLOXYCARBONYL) AMINOMETHYL]CARBONYL]AMINO]PHENYL]PROPYL]COUMARIN
Descriptor: ({3-[1-(4-HYDROXY-2-OXO-2H-CHROMEN-3-YL)-PROPYL]-PHENYLCARBAMOYL}-METHYL)-CARBAMIC ACID TERT-BUTYL ESTER, HIV-2 PROTEASE
Authors:Watenpaugh, K.D, Mulichak, A.M, Janakiraman, M.N.
Deposit date:1996-03-04
Release date:1996-10-14
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure-based design of novel HIV protease inhibitors: carboxamide-containing 4-hydroxycoumarins and 4-hydroxy-2-pyrones as potent nonpeptidic inhibitors.
J.Med.Chem., 38, 1995
1AK2
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BU of 1ak2 by Molmil
ADENYLATE KINASE ISOENZYME-2
Descriptor: ADENYLATE KINASE ISOENZYME-2, SULFATE ION
Authors:Schlauderer, G.J, Schulz, G.E.
Deposit date:1995-12-29
Release date:1996-06-10
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:The structure of bovine mitochondrial adenylate kinase: comparison with isoenzymes in other compartments.
Protein Sci., 5, 1996
2AKY
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BU of 2aky by Molmil
HIGH-RESOLUTION STRUCTURES OF ADENYLATE KINASE FROM YEAST LIGATED WITH INHIBITOR AP5A, SHOWING THE PATHWAY OF PHOSPHORYL TRANSFER
Descriptor: ADENYLATE KINASE, BIS(ADENOSINE)-5'-PENTAPHOSPHATE, MAGNESIUM ION
Authors:Abele, U, Schulz, G.E.
Deposit date:1995-07-28
Release date:1995-11-14
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:High-resolution structures of adenylate kinase from yeast ligated with inhibitor Ap5A, showing the pathway of phosphoryl transfer.
Protein Sci., 4, 1995
3AKY
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BU of 3aky by Molmil
STABILITY, ACTIVITY AND STRUCTURE OF ADENYLATE KINASE MUTANTS
Descriptor: ADENYLATE KINASE, BIS(ADENOSINE)-5'-PENTAPHOSPHATE, IMIDAZOLE
Authors:Abele, U, Schulz, G.E.
Deposit date:1995-07-28
Release date:1995-11-14
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Stability, activity and structure of adenylate kinase mutants.
Eur.J.Biochem., 231, 1995
1QTN
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BU of 1qtn by Molmil
CRYSTAL STRUCTURE OF THE COMPLEX OF CASPASE-8 WITH THE TETRAPEPTIDE INHIBITOR ACE-IETD-ALDEHYDE
Descriptor: ACETYL-ILE-GLU-THR-ASP-ALDEHYDE, CASPASE-8, DITHIANE DIOL
Authors:Watt, W, Watenpaugh, K.D.
Deposit date:1999-06-28
Release date:2000-09-20
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:The atomic-resolution structure of human caspase-8, a key activator of apoptosis.
Structure Fold.Des., 7, 1999
2UPJ
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BU of 2upj by Molmil
HIV-1 PROTEASE COMPLEX WITH U100313 ([3-[[3-[CYCLOPROPYL [4-HYDROXY-2OXO-6-[1-(PHENYLMETHYL)PROPYL]-2H-PYRAN-3-YL] METHYL]PHENYL]AMINO]-3-OXO-PROPYL]CARBAMIC ACID TERT-BUTYL ESTER)
Descriptor: HIV-1 PROTEASE, [2-(3-{[6-(1-BENZYL-PROPYL)-4-HYDROXY-2-OXO-2H-PYRAN-3-YL]-CYCLOPROPYL-METHYL}-PHENYLCARBAMOYL)-ETHYL]-CARBAMIC ACID TERT-BUTYL ESTER
Authors:Watenpaugh, K.D, Mulichak, A.M, Janakiraman, M.N.
Deposit date:1996-03-04
Release date:1996-10-14
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structure-based design of novel HIV protease inhibitors: carboxamide-containing 4-hydroxycoumarins and 4-hydroxy-2-pyrones as potent nonpeptidic inhibitors.
J.Med.Chem., 38, 1995
3HYG
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BU of 3hyg by Molmil
Crystal Structure of the Catalytic Domain of ADAMTS-5 in Complex with an Amino-2-indanol compound
Descriptor: (2R)-N~4~-hydroxy-2-(3-hydroxybenzyl)-N~1~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide, A disintegrin and metalloproteinase with thrombospondin motifs 5, CALCIUM ION, ...
Authors:Shieh, H.-S, Williams, J.M, Caspers, N, Mathis, K.J, Tortorella, M.D, Tomasselli, A.
Deposit date:2009-06-22
Release date:2009-07-07
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Structural and inhibition analysis reveals the mechanism of selectivity of a series of aggrecanase inhibitors
J.Biol.Chem., 284, 2009
3HY9
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BU of 3hy9 by Molmil
Crystal Structure of the Catalytic Domain of ADAMTS-5 in Complex with an Amino-2-indanol compound
Descriptor: (3R)-N~2~-(cyclopropylmethyl)-N~1~-hydroxy-3-(3-hydroxybenzyl)-N~4~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-L-aspartamide, CALCIUM ION, Catalytic Domain of ADAMTS-5, ...
Authors:Shieh, H.-S, Williams, J.M, Caspers, N, Mathis, K.J, Tortorella, M.D, Tomasselli, A.
Deposit date:2009-06-22
Release date:2009-07-07
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:Structural and inhibition analysis reveals the mechanism of selectivity of a series of aggrecanase inhibitors
J.Biol.Chem., 284, 2009
3HY7
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BU of 3hy7 by Molmil
Crystal Structure of the Catalytic Domain of ADAMTS-5 in Complex with Marimastat
Descriptor: (2S,3R)-N~4~-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-N~1~,2-dihydroxy-3-(2-methylpropyl)butanediamide, A disintegrin and metalloproteinase with thrombospondin motifs 5, CALCIUM ION, ...
Authors:Shieh, H.-S, Williams, J.M, Caspers, N, Mathis, K.J, Tortorella, M.D, Tomasselli, A.
Deposit date:2009-06-22
Release date:2009-07-07
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:Structural and inhibition analysis reveals the mechanism of selectivity of a series of aggrecanase inhibitors
J.Biol.Chem., 284, 2009
2AK2
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BU of 2ak2 by Molmil
ADENYLATE KINASE ISOENZYME-2
Descriptor: ADENYLATE KINASE ISOENZYME-2, SULFATE ION
Authors:Schlauderer, G.J, Schulz, G.E.
Deposit date:1995-12-29
Release date:1996-06-10
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:The structure of bovine mitochondrial adenylate kinase: comparison with isoenzymes in other compartments.
Protein Sci., 5, 1996
3LJT
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BU of 3ljt by Molmil
Crystal Structure of the Catalytic Domain of ADAMTS-5 in Complex with an Amino-2-indanol compound
Descriptor: (2R)-2-[4-(1,3-benzodioxol-5-yl)benzyl]-N~4~-hydroxy-N~1~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide, 1,2-ETHANEDIOL, A disintegrin and metalloproteinase with thrombospondin motifs 5, ...
Authors:Shieh, H.-S, Williams, J.M, Caspers, N.
Deposit date:2010-01-26
Release date:2010-03-31
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structure analysis reveals the flexibility of the ADAMTS-5 active site.
Protein Sci., 20, 2011
3LXN
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BU of 3lxn by Molmil
Structural and Thermodynamic Characterization of the TYK2 and JAK3 Kinase Domains in Complex with CP-690550 and CMP-6
Descriptor: 3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile, Non-receptor tyrosine-protein kinase TYK2
Authors:Chrencik, J.E, Benson, T.E.
Deposit date:2010-02-25
Release date:2010-06-02
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structural and thermodynamic characterization of the TYK2 and JAK3 kinase domains in complex with CP-690550 and CMP-6.
J.Mol.Biol., 400, 2010

 

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