Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
Search by PDB author
1Z71
DownloadVisualize
BU of 1z71 by Molmil
thrombin and P2 pyridine N-oxide inhibitor complex structure
Descriptor: Hirudin IIIB', L17, thrombin
Authors:Nantermet, P.G, Burgey, C.S, Robinson, K.A, Pellicore, J.M, Newton, C.L, Deng, J.Z, Lyle, T.A, Selnick, H.G, Lewis, S.D, Lucas, B.J, Krueger, J.A, Miller-Stein, C, White, R.B, Wong, B, McMasters, D.R, Wallace, A.A, Lynch Jr, J.J, Yan, Y, Chen, Z, Kuo, L, Gardell, S.J, Shafer, J.A, Vacca, J.P.
Deposit date:2005-03-23
Release date:2005-05-17
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:P(2) pyridine N-oxide thrombin inhibitors: a novel peptidomimetic scaffold
BIOORG.MED.CHEM.LETT., 15, 2005
1NM6
DownloadVisualize
BU of 1nm6 by Molmil
thrombin in complex with selective macrocyclic inhibitor at 1.8A
Descriptor: (11S)-11-BENZYL-6-CHLORO-1,2,10,11,12,13,14,15,16,17,18,19-DODECAHYDRO-5,9-METHANO-2,5,8,10,13,17-BENZOHEXAAZACYCLOHENICOSINE-3,24-DIONE, Hirudin, thrombin
Authors:Nantermet, P.G, Barrow, J.C, Newton, C.L, Pellicore, J.M, Young, M, Lewis, S.D, Lucas, B.J, Krueger, J.A, McMasters, D.R, Yan, Y, Kuo, L.C, Vacca, J.P, Selnick, H.G.
Deposit date:2003-01-09
Release date:2003-09-02
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Design and synthesis of potent and selective macrocyclic thrombin inhibitors
Bioorg.Med.Chem.Lett., 13, 2003
1NT1
DownloadVisualize
BU of 1nt1 by Molmil
thrombin in complex with selective macrocyclic inhibitor
Descriptor: (6R,21AS)-17-CHLORO-6-CYCLOHEXYL-2,3,6,7,10,11,19,20-OCTAHYDRO-1H,5H-PYRROLO[1,2-K][1,4,8,11,14]BENZOXATETRAAZA-CYCLOHEPTADECINE-5,8,12,21(9H,13H,21AH)-TETRONE, Hirudin, thrombin
Authors:Nantermet, P.G, Barrow, J.C, Newton, C.L, Pellicore, J.M, Young, M, Lewis, S.D, Lucas, B.J, Krueger, J.A, McMasters, D.R, Yan, Y, Kuo, L.C, Vacca, J.P, Selnick, H.G.
Deposit date:2003-01-28
Release date:2003-09-02
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2 Å)
Cite:Design and synthesis of potent and selective macrocyclic thrombin inhibitors
Bioorg.Med.Chem.Lett., 13, 2003
1ZRB
DownloadVisualize
BU of 1zrb by Molmil
Thrombin in complex with an azafluorenyl inhibitor 23b
Descriptor: 11-peptide hirudin fragment, 3-AZA-9-HYDROXY-9-FLUORENYLCARBONYL-L-PROLYL-2-AMINOMETHYL-5-CHLOROBENZYLAMIDE, N-OXIDE, ...
Authors:Stauffer, K.J, Williams, P.D, Selnick, H.G, Nantermet, P.G, Newton, C.L, Homnick, C.F, Zrada, M.M, Lewis, S.D, Lucas, B.J, Krueger, J.A, Pietrak, B.L, Lyle, E.A, Singh, R, Miller-Stein, C, White, R.B, Wong, B, Wallace, A.A, Sitko, G.R, Cook, J.J, Holahan, M.A, Stranieri-Michener, M, Leonard, Y.M, Lynch Jr, J.J, McMasters, D.R, Yan, Y.
Deposit date:2005-05-19
Release date:2005-06-07
Last modified:2013-03-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:9-hydroxyazafluorenes and their use in thrombin inhibitors
J.Med.Chem., 48, 2005
1MUE
DownloadVisualize
BU of 1mue by Molmil
Thrombin-Hirugen-L405,426
Descriptor: 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDO-2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUOROPHENYL)METHYL]ACETAMIDE, HIRUDIN IIB, THROMBIN
Authors:Burgey, C.S, Robinson, K.A, Lyle, T.A, Nantermet, P.G, Selnick, H.G, Isaacs, R.C, Lewis, S.D, Lucas, B.J, Krueger, J.A, Singh, R, Miller-Stein, C, White, R.B, Wong, B, Lyle, E.A, Stranieri, M.T, Cook, J.J, McMasters, D.R, Pellicore, J.M, Pal, S, Wallace, A.A, Clayton, F.C, Bohn, D, Welsh, D.C, Lynch, J.J, Yan, Y, Chen, Z, Kuo, L, Gardell, S.J, Shafer, J.A, Vacca, J.P.
Deposit date:2002-09-23
Release date:2004-04-06
Last modified:2013-03-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Pharmacokinetic optimization of 3-amino-6-chloropyrazinone acetamide thrombin inhibitors. Implementation of P3 pyridine N-oxides to deliver an orally bioavailable series containing P1 N-benzylamides.
Bioorg.Med.Chem.Lett., 13, 2003
2IRZ
DownloadVisualize
BU of 2irz by Molmil
Crystal structure of human Beta-secretase complexed with inhibitor
Descriptor: 3-{5-[(1R)-1-AMINO-1-METHYL-2-PHENYLETHYL]-1,3,4-OXADIAZOL-2-YL}-N-[(1R)-1-(4-FLUOROPHENYL)ETHYL]-5-[METHYL(METHYLSULFONYL)AMINO]BENZAMIDE, Beta-secretase 1
Authors:Munshi, S.
Deposit date:2006-10-16
Release date:2006-11-14
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of oxadiazoyl tertiary carbinamine inhibitors of beta-secretase (BACE-1).
J.Med.Chem., 49, 2006
2IS0
DownloadVisualize
BU of 2is0 by Molmil
Crystal structure of human Beta-secretase complexed with inhibitor
Descriptor: (2S)-2-AMINO-2-BENZYL-3-HYDROXYPROPYL 3-({[(1R)-1-(4-FLUOROPHENYL)ETHYL]AMINO}CARBONYL)-5-[METHYL(METHYLSULFONYL)AMINO]BENZOATE, Beta-secretase 1
Authors:Munshi, S.
Deposit date:2006-10-16
Release date:2006-11-14
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of oxadiazoyl tertiary carbinamine inhibitors of beta-secretase (BACE-1).
J.Med.Chem., 49, 2006
5IVT
DownloadVisualize
BU of 5ivt by Molmil
Crystal Structure of HIV Protease complexed with [(1S)-1-[(S)-(4-chlorophenyl)-(3,5-difluorophenyl)methyl]-2-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-4-ium-2-yl]ethyl]pyridin-1-ium-3-yl]amino]-2-oxo-ethyl]ammonium
Descriptor: (betaS)-4-chloro-beta-(3,5-difluorophenyl)-N-(5-fluoro-4-{2-[(2R,5S)-5-({[(2,2,2-trifluoroethyl)carbamoyl]oxy}methyl)morpholin-2-yl]ethyl}pyridin-3-yl)-L-phenylalaninamide, ACETATE ION, CHLORIDE ION, ...
Authors:Su, H.P.
Deposit date:2016-03-21
Release date:2016-05-18
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:Discovery of MK-8718, an HIV Protease Inhibitor Containing a Novel Morpholine Aspartate Binding Group.
Acs Med.Chem.Lett., 7, 2016
5IVR
DownloadVisualize
BU of 5ivr by Molmil
Crystal Structure of HIV Protease complexed with methyl N-[(1S)-1-[[2-[(3S)-3-[(4-aminophenyl)methylamino]-4-hydroxy-butyl]phenyl]carbamoyl]-2,2-diphenyl-ethyl]carbamate
Descriptor: CHLORIDE ION, N-{2-[(3S)-3-{[(4-aminophenyl)methyl]amino}-4-hydroxybutyl]phenyl}-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide, Protease
Authors:Su, H.P.
Deposit date:2016-03-21
Release date:2016-05-18
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Discovery of MK-8718, an HIV Protease Inhibitor Containing a Novel Morpholine Aspartate Binding Group.
Acs Med.Chem.Lett., 7, 2016
5IVQ
DownloadVisualize
BU of 5ivq by Molmil
Crystal Structure of HIV Protease complexed with methyl N-[(1S)-1-benzhydryl-2-(3-morpholin-4-ium-2-ylpropylamino)-2-oxo-ethyl]carbamate
Descriptor: CHLORIDE ION, Nalpha-(methoxycarbonyl)-N-{3-[(2R)-morpholin-2-yl]propyl}-beta-phenyl-L-phenylalaninamide, Protease
Authors:Su, H.P.
Deposit date:2016-03-21
Release date:2016-05-18
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:Discovery of MK-8718, an HIV Protease Inhibitor Containing a Novel Morpholine Aspartate Binding Group.
Acs Med.Chem.Lett., 7, 2016
5IVS
DownloadVisualize
BU of 5ivs by Molmil
Crystal Structure of HIV Protease complexed with methyl N-[(1S)-1-benzhydryl-2-[2-[2-[(2R,5S)-5-(benzylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-2-oxo-ethyl]carbamate
Descriptor: CHLORIDE ION, N-(2-{2-[(2R,5S)-5-{[(benzylcarbamoyl)oxy]methyl}morpholin-2-yl]ethyl}phenyl)-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide, Protease
Authors:Su, H.P.
Deposit date:2016-03-21
Release date:2016-05-18
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.46 Å)
Cite:Discovery of MK-8718, an HIV Protease Inhibitor Containing a Novel Morpholine Aspartate Binding Group.
Acs Med.Chem.Lett., 7, 2016
2OAH
DownloadVisualize
BU of 2oah by Molmil
Crystal Structure of Human Beta Secretase Complexed with inhibitor
Descriptor: Beta-secretase 1, N-[(1S,2S)-2-AMINO-1-(3-THIENYLMETHYL)HEXYL]-2-({[(1S,2S)-2-METHYLCYCLOPROPYL]METHYL}AMINO)-6-[METHYL(METHYLSULFONYL)AMINO]ISONICOTINAMIDE
Authors:Munshi, S.
Deposit date:2006-12-15
Release date:2007-08-14
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery and SAR of isonicotinamide BACE-1 inhibitors that bind beta-secretase in a N-terminal 10s-loop down conformation.
Bioorg.Med.Chem.Lett., 17, 2007
2NTR
DownloadVisualize
BU of 2ntr by Molmil
Crystal structure of Human Bace-1 bound to inhibitor
Descriptor: (2R)-2-(5-{3-chloro-6-((2-methoxyethyl){[(1S,2S)-2-methylcyclopropyl]methyl}amino)-2-[methyl(methylsulfonyl)amino]pyrid in-4-yl}-1,3,4-oxadiazol-2-yl)-1-phenylpropan-2-amine, Beta-secretase 1
Authors:Munshi, S.
Deposit date:2006-11-08
Release date:2007-11-13
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Beta-secretase (BACE-1) inhibitors: accounting for 10s loop flexibility using rigid active sites.
Bioorg.Med.Chem.Lett., 17, 2007
2PH6
DownloadVisualize
BU of 2ph6 by Molmil
Crystal Structure of Human Beta Secretase Complexed with inhibitor
Descriptor: 3-({[(1R)-1-(4-FLUOROPHENYL)ETHYL]AMINO}CARBONYL)-5-[METHYL(METHYLSULFONYL)AMINO]BENZYL ALPHA-METHYL-D-PHENYLALANINATE, Beta-secretase 1, SULFATE ION
Authors:Munshi, S.
Deposit date:2007-04-10
Release date:2007-06-05
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2 Å)
Cite:Design, synthesis, and SAR of macrocyclic tertiary carbinamine BACE-1 inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
2PH8
DownloadVisualize
BU of 2ph8 by Molmil
Crystal Structure of Human Beta Secretase Complexed with inhibitor
Descriptor: Beta-secretase 1, N-[(5R,14R)-5-AMINO-5,14-DIMETHYL-4-OXO-3-OXA-18-AZATRICYCLO[15.3.1.1~7,11~]DOCOSA-1(21),7(22),8,10,17,19-HEXAEN-19-YL]-N-METHYLMETHANESULFONAMIDE, SULFATE ION
Authors:Munshi, S.
Deposit date:2007-04-10
Release date:2008-04-22
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Strategies toward improving the brain penetration of macrocyclic tertiary carbinamine BACE-1 inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
2QZK
DownloadVisualize
BU of 2qzk by Molmil
Crystal structure of human Beta Secretase complexed with I21
Descriptor: 2-[(5R)-5-amino-5-methyl-4,16-dioxo-14-phenyl-3-oxa-15-azatricyclo[15.3.1.1~7,11~]docosa-1(21),7(22),8,10,12,14,17,19-octaen-19-yl]benzonitrile, Beta-secretase 1
Authors:Munshi, S.
Deposit date:2007-08-16
Release date:2008-04-29
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Strategies toward improving the brain penetration of macrocyclic tertiary carbinamine BACE-1 inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007

217705

PDB entries from 2024-03-27

PDB statisticsPDBj update infoContact PDBjnumon