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1Z71
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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
1MU8
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BU of 1mu8 by Molmil
thrombin-hirugen_l-378,650
Descriptor: 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUORO-3-METHYL-6-PYRIDINYL)METHYL]ACETAMIDE, HIRUDIN IIB, THROMBIN
Authors:Burgey, C.S, Robinson, K.A, Lyle, T.A, Sanderson, P.E, Lewis, S.D, Lucas, B.J, Krueger, J.A, Singh, R, Miller-Stein, C, White, R.B, Wong, B, Lyle, E.A, Williams, P.D, Coburn, C.A, Dorsey, B.D, Barrow, J.C, Stranieri, M.T, Holahan, M.A, Sitko, G.R, Cook, J.J, McMasters, D.R, McDonough, C.M, Sanders, W.M, Wallace, A.A, Clayton, F.C, Bohn, D, Leonard, Y.M, Detwiler Jr, T.J, Lynch Jr, J.J, Yan, Y, Chen, Z, Kuo, L, Gardell, S.J, Shafer, J.A, Vacca, J.P.J.
Deposit date:2002-09-23
Release date:2004-04-06
Last modified:2021-07-21
Method:X-RAY DIFFRACTION (2 Å)
Cite:Metabolism-directed optimization of 3-aminopyrazinone acetamide thrombin inhibitors. Development of an orally bioavailable series containing P1 and P3 pyridines.
J.Med.Chem., 46, 2003
1MUE
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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
1MU6
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Crystal Structure of Thrombin in Complex with L-378,622
Descriptor: 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUORO-6-PYRIDINYL)METHYL]ACETAMIDE, HIRUDIN IIB, THROMBIN
Authors:Burgey, C.S, Robinson, K.A, Lyle, T.A, Sanderson, P.E, Lewis, S.D, Lucas, B.J, Krueger, J.A, Singh, R, Miller-Stein, C, White, R.B, Wong, B, Lyle, E.A, Williams, P.D, Coburn, C.A, Dorsey, B.D, Barrow, J.C, Stranieri, M.T, Holahan, M.A, Sitko, G.R, Cook, J.J, McMasters, D.R, McDonough, C.M, Sanders, W.M, Wallace, A.A, Clayton, F.C, Bohn, D, Leonard, Y.M, Detwiler Jr, T.J, Lynch Jr, J.J, Yan, Y, Chen, Z, Kuo, L, Gardell, S.J, Shafer, J.A, Vacca, J.P.J.
Deposit date:2002-09-23
Release date:2004-04-06
Last modified:2021-07-21
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Metabolism-directed optimization of 3-aminopyrazinone acetamide thrombin inhibitors. Development of an orally bioavailable series containing P1 and P3 pyridines.
J.Med.Chem., 46, 2003
1AHT
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BU of 1aht by Molmil
CRYSTAL STRUCTURE OF HUMAN ALPHA-THROMBIN COMPLEXED WITH HIRUGEN AND P-AMIDINOPHENYLPYRUVATE AT 1.6 ANGSTROMS RESOLUTION
Descriptor: (2S)-3-(4-carbamimidoylphenyl)-2-hydroxypropanoic acid, ALPHA-THROMBIN (LARGE SUBUNIT), ALPHA-THROMBIN (SMALL SUBUNIT), ...
Authors:Chen, Z.
Deposit date:1995-03-17
Release date:1996-03-17
Last modified:2011-11-16
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Crystal structure of human alpha-thrombin complexed with hirugen and p-amidinophenylpyruvate at 1.6 A resolution.
Arch.Biochem.Biophys., 322, 1995
1HSH
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BU of 1hsh by Molmil
CRYSTAL STRUCTURE AT 1.9 ANGSTROMS RESOLUTION OF HUMAN IMMUNODEFICIENCY VIRUS (HIV) II PROTEASE COMPLEXED WITH L-735,524, AN ORALLY BIOAVAILABLE INHIBITOR OF THE HIV PROTEASES
Descriptor: HIV-II PROTEASE, N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE
Authors:Chen, Z.
Deposit date:1995-03-31
Release date:1996-04-03
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal structure at 1.9-A resolution of human immunodeficiency virus (HIV) II protease complexed with L-735,524, an orally bioavailable inhibitor of the HIV proteases.
J.Biol.Chem., 269, 1994
1HSI
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BU of 1hsi by Molmil
CRYSTAL STRUCTURE AT 1.9 ANGSTROMS RESOLUTION OF HUMAN IMMUNODEFICIENCY VIRUS (HIV) II PROTEASE COMPLEXED WITH L-735,524, AN ORALLY BIOAVAILABLE INHIBITOR OF THE HIV PROTEASES
Descriptor: HIV-2 PROTEASE
Authors:Chen, Z.
Deposit date:1995-03-31
Release date:1996-04-03
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Crystal structure at 1.9-A resolution of human immunodeficiency virus (HIV) II protease complexed with L-735,524, an orally bioavailable inhibitor of the HIV proteases.
J.Biol.Chem., 269, 1994
1HSG
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BU of 1hsg by Molmil
CRYSTAL STRUCTURE AT 1.9 ANGSTROMS RESOLUTION OF HUMAN IMMUNODEFICIENCY VIRUS (HIV) II PROTEASE COMPLEXED WITH L-735,524, AN ORALLY BIOAVAILABLE INHIBITOR OF THE HIV PROTEASES
Descriptor: HIV-1 PROTEASE, N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE
Authors:Chen, Z.
Deposit date:1995-03-31
Release date:1996-04-03
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal structure at 1.9-A resolution of human immunodeficiency virus (HIV) II protease complexed with L-735,524, an orally bioavailable inhibitor of the HIV proteases.
J.Biol.Chem., 269, 1994
1C6X
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BU of 1c6x by Molmil
ALTERNATE BINDING SITE FOR THE P1-P3 GROUP OF A CLASS OF POTENT HIV-1 PROTEASE INHIBITORS AS A RESULT OF CONCERTED STRUCTURAL CHANGE IN 80'S LOOP.
Descriptor: N-[2(S)-CYCLOPENTYL-1(R)-HYDROXY-3(R)METHYL]-5-[(2(S)-TERTIARY-BUTYLAMINO-CARBONYL)-4-(N1-(2)-(N-METHYLPIPERAZINYL)-3-CHLORO-PYRAZINYL-5-CARBONYL)-PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYL-PENTANAMIDE, PROTEIN (PROTEASE)
Authors:Munshi, S.
Deposit date:1999-12-28
Release date:2000-12-28
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:An alternate binding site for the P1-P3 group of a class of potent HIV-1 protease inhibitors as a result of concerted structural change in the 80s loop of the protease.
Acta Crystallogr.,Sect.D, 56, 2000
1C6Y
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BU of 1c6y by Molmil
ALTERNATE BINDING SITE FOR THE P1-P3 GROUP OF A CLASS OF POTENT HIV-1 PROTEASE INHIBITORS AS A RESULT OF CONCERTED STRUCTURAL CHANGE IN 80'S LOOP.
Descriptor: N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE, PROTEIN (PROTEASE)
Authors:Munshi, S.
Deposit date:1999-12-28
Release date:2000-12-28
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:An alternate binding site for the P1-P3 group of a class of potent HIV-1 protease inhibitors as a result of concerted structural change in the 80s loop of the protease.
Acta Crystallogr.,Sect.D, 56, 2000
2BPW
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BU of 2bpw by Molmil
HIV-1 protease-inhibitor complex
Descriptor: 1-[2-HYDROXY-4-(2-HYDROXY-5-METHYL-CYCLOPENTYLCARBAMOYL)5-PHENYL-PENTYL]-4-(3-PYRIDIN-3-YL-PROPIONYL)-PIPERAZINE-2-CARB OXYLIC ACID TERT-BUTYLAMIDE, HIV-1 PROTEASE
Authors:Munshi, S, Chen, Z.
Deposit date:1998-01-22
Release date:1999-02-23
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Rapid X-ray diffraction analysis of HIV-1 protease-inhibitor complexes: inhibitor exchange in single crystals of the bound enzyme.
Acta Crystallogr.,Sect.D, 54, 1998
2BPY
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BU of 2bpy by Molmil
HIV-1 protease-inhibitor complex
Descriptor: HIV-1 PROTEASE, N-[2(S)-CYCLOPENTYL-1(R)-HYDROXY-3(R)METHYL]-5-[(2(S)-TERTIARY-BUTYLAMINO-CARBONYL)-4-(N1-(2)-(N-METHYLPIPERAZINYL)-3-CHLORO-PYRAZINYL-5-CARBONYL)-PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYL-PENTANAMIDE
Authors:Munshi, S, Chen, Z.
Deposit date:1998-01-22
Release date:1999-02-23
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Rapid X-ray diffraction analysis of HIV-1 protease-inhibitor complexes: inhibitor exchange in single crystals of the bound enzyme.
Acta Crystallogr.,Sect.D, 54, 1998
2BPV
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BU of 2bpv by Molmil
HIV-1 protease-inhibitor complex
Descriptor: 1-[2-HYDROXY-4-(2-HYDROXY-5-METHYL-CYCLOPENTYLCARBAMOYL)5-PHENYL-PENTYL]-4-(3-PYRIDIN-3-YL-PROPIONYL)-PIPERAZINE-2-CARB OXYLIC ACID TERT-BUTYLAMIDE, HIV-1 PROTEASE
Authors:Munshi, S, Chen, Z.
Deposit date:1998-01-22
Release date:1999-02-23
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Rapid X-ray diffraction analysis of HIV-1 protease-inhibitor complexes: inhibitor exchange in single crystals of the bound enzyme.
Acta Crystallogr.,Sect.D, 54, 1998
2BPZ
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BU of 2bpz by Molmil
HIV-1 protease-inhibitor complex
Descriptor: HIV-1 PROTEASE, N-[2(S)-CYCLOPENTYL-1(R)-HYDROXY-3(R)METHYL]-5-[(2(S)-TERTIARY-BUTYLAMINO-CARBONYL)-4-(N1-(2)-(N-METHYLPIPERAZINYL)-3-CHLORO-PYRAZINYL-5-CARBONYL)-PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYL-PENTANAMIDE
Authors:Munshi, S, Chen, Z.
Deposit date:1998-01-22
Release date:1999-02-23
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Rapid X-ray diffraction analysis of HIV-1 protease-inhibitor complexes: inhibitor exchange in single crystals of the bound enzyme.
Acta Crystallogr.,Sect.D, 54, 1998
2BPX
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BU of 2bpx by Molmil
HIV-1 protease-inhibitor complex
Descriptor: HIV-1 PROTEASE, N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE
Authors:Munshi, S, Chen, Z.
Deposit date:1998-01-22
Release date:1999-02-23
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Rapid X-ray diffraction analysis of HIV-1 protease-inhibitor complexes: inhibitor exchange in single crystals of the bound enzyme.
Acta Crystallogr.,Sect.D, 54, 1998

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