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1TMB
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BU of 1tmb by Molmil
MOLECULAR BASIS FOR THE INHIBITION OF HUMAN ALPHA-THROMBIN BY THE MACROCYCLIC PEPTIDE CYCLOTHEONAMIDE A
Descriptor: ALPHA-THROMBIN (LARGE SUBUNIT), ALPHA-THROMBIN (SMALL SUBUNIT), HIRUGEN, ...
Authors:Qiu, X, Padmanabhan, K.P, Maryanoff, B.E, Tulinsky, A.
Deposit date:1993-05-27
Release date:1994-01-31
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Molecular basis for the inhibition of human alpha-thrombin by the macrocyclic peptide cyclotheonamide A.
Proc.Natl.Acad.Sci.USA, 90, 1993
1DOJ
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BU of 1doj by Molmil
Crystal structure of human alpha-thrombin*RWJ-51438 complex at 1.7 A
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, ALPHA-THROMBIN, HIRUGEN, ...
Authors:Recacha, R, Costanzo, M.J, Maryanoff, B.E, Carson, M, DeLucas, L, Chattopadhyay, D.
Deposit date:1999-12-21
Release date:2000-11-03
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structure of human alpha-thrombin complexed with RWJ-51438 at 1.7 A: unusual perturbation of the 60A-60I insertion loop.
Acta Crystallogr.,Sect.D, 56, 2000
1EOU
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BU of 1eou by Molmil
CRYSTAL STRUCTURE OF HUMAN CARBONIC ANHYDRASE II COMPLEXED WITH AN ANTICONVULSANT SUGAR SULFAMATE
Descriptor: CARBONIC ANHYDRASE II (CA II), SULFAMIC ACID 2,3-O-(1-METHYLETHYLIDENE)-4,5-O-SULFONYL-BETA-FRUCTOPYRANOSE ESTER, ZINC ION
Authors:Recacha, R, Costanzo, M.J, Maryanoff, B.E, Chattopadhyay, D.
Deposit date:2000-03-24
Release date:2002-02-13
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal structure of human carbonic anhydrase II complexed with an anti-convulsant sugar sulphamate.
Biochem.J., 361, 2002
1AY6
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BU of 1ay6 by Molmil
THROMBIN INHIBITOR FROM THEONALLA, CYCLOTHEANAMIDE-BASED MACROCYCLIC TRIPEPTIDE MOTIF
Descriptor: HIRUGEN, THROMBIN HEAVY CHAIN, THROMBIN LIGHT CHAIN, ...
Authors:Ganesh, V, Maryanoff, B.E, Tulinsky, A.
Deposit date:1997-11-14
Release date:1998-03-18
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Novel thrombin inhibitors that are based on a macrocyclic tripeptide motif
Bioorg.Med.Chem.Lett., 6, 1996
2HVX
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BU of 2hvx by Molmil
Discovery of Potent, Orally Active, Nonpeptide Inhibitors of Human Mast Cell Chymase by Using Structure-Based Drug Design
Descriptor: Chymase, [(1S)-1-(5-CHLORO-1-BENZOTHIEN-3-YL)-2-(2-NAPHTHYLAMINO)-2-OXOETHYL]PHOSPHONIC ACID
Authors:Greco, M.N, Hawkins, M.J, Powell, E.T, Almond, H.R, de Garavilla, L, Wang, Y, Minor, L.A, Wells, G.I, Di Cera, E, Cantwell, A.M, Savvides, S.N, Damiano, B.P, Maryanoff, B.E.
Deposit date:2006-07-31
Release date:2007-06-12
Last modified:2021-10-20
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Discovery of potent, selective, orally active, nonpeptide inhibitors of human mast cell chymase.
J.Med.Chem., 50, 2007
1A4W
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BU of 1a4w by Molmil
CRYSTAL STRUCTURES OF THROMBIN WITH THIAZOLE-CONTAINING INHIBITORS: PROBES OF THE S1' BINDING SITE
Descriptor: ALPHA-THROMBIN (LARGE SUBUNIT), ALPHA-THROMBIN (SMALL SUBUNIT), HIRUGEN, ...
Authors:Matthews, J.H, Krishnan, R, Costanzo, M.J, Maryanoff, B.E, Tulinsky, A.
Deposit date:1998-02-06
Release date:1998-04-29
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal structures of thrombin with thiazole-containing inhibitors: probes of the S1' binding site.
Biophys.J., 71, 1996
1KYN
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BU of 1kyn by Molmil
Cathepsin-G
Descriptor: (2-NAPHTHALEN-2-YL-1-NAPHTHALEN-1-YL-2-OXO-ETHYL)-PHOSPHONIC ACID, cathepsin G
Authors:Greco, M.N, Hawkins, M.J, Powell, E.T, Almond Jr, H.R, Corcoran, T.W, De Garavilla, L, Kauffman, J.A, Recacha, R, Chattopadhyay, D, Andrade-Gordon, P, Maryanoff, B.E.
Deposit date:2002-02-05
Release date:2002-05-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:Nonpeptide inhibitors of cathepsin G: optimization of a novel beta-ketophosphonic acid lead by structure-based drug design.
J.Am.Chem.Soc., 124, 2002
2OW3
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BU of 2ow3 by Molmil
Glycogen synthase kinase-3 beta in complex with bis-(indole)maleimide pyridinophane inhibitor
Descriptor: BIS-(INDOLE)MALEIMIDE PYRIDINOPHANE, Glycogen synthase kinase-3 beta
Authors:Zhang, H.C, Bonaga, L.V, Ye, H, Derian, C.K, Damiano, B.P, Maryanoff, B.E.
Deposit date:2007-02-15
Release date:2008-02-19
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Novel bis(indolyl)maleimide pyridinophanes that are potent, selective inhibitors of glycogen synthase kinase-3.
Bioorg.Med.Chem.Lett., 17, 2007
1T32
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BU of 1t32 by Molmil
A Dual Inhibitor of the Leukocyte Proteases Cathepsin G and Chymase with Therapeutic Efficacy in Animals Models of Inflammation
Descriptor: 2-[3-({METHYL[1-(2-NAPHTHOYL)PIPERIDIN-4-YL]AMINO}CARBONYL)-2-NAPHTHYL]-1-(1-NAPHTHYL)-2-OXOETHYLPHOSPHONIC ACID, Cathepsin G, SULFATE ION
Authors:de Garavilla, L, Greco, M.N, Giardino, E.C, Wells, G.I, Haertlein, B.J, Kauffman, J.A, Corcoran, T.W, Derian, C.K, Eckardt, A.J, Abraham, W.M, Sukumar, N, Chen, Z, Pineda, A.O, Mathews, F.S, Di Cera, E, Andrade-Gordon, P, Damiano, B.P, Maryanoff, B.E.
Deposit date:2004-04-23
Release date:2005-03-01
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:A novel, potent dual inhibitor of the leukocyte proteases cathepsin G and chymase: molecular mechanisms and anti-inflammatory activity in vivo.
J.Biol.Chem., 280, 2005
1T31
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BU of 1t31 by Molmil
A Dual Inhibitor of the Leukocyte Proteases Cathepsin G and Chymase with Therapeutic Efficacy in Animals Models of Inflammation
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-[3-({METHYL[1-(2-NAPHTHOYL)PIPERIDIN-4-YL]AMINO}CARBONYL)-2-NAPHTHYL]-1-(1-NAPHTHYL)-2-OXOETHYLPHOSPHONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:de Garavilla, L, Greco, M.N, Giardino, E.C, Wells, G.I, Haertlein, B.J, Kauffman, J.A, Corcoran, T.W, Derian, C.K, Eckardt, A.J, Abraham, W.M, Sukumar, N, Chen, Z, Pineda, A.O, Mathews, F.S, Di Cera, E, Andrade-Gordon, P, Damiano, B.P, Maryanoff, B.E, Pereira, P.J.B, Wang, Z.M, Rubin, H, Huber, R, Bode, W, Schechter, N.M, Strobl, S.
Deposit date:2004-04-23
Release date:2005-03-01
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:A novel, potent dual inhibitor of the leukocyte proteases cathepsin G and chymase: molecular mechanisms and anti-inflammatory activity in vivo.
J.Biol.Chem., 280, 2005
1TBZ
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BU of 1tbz by Molmil
HUMAN THROMBIN WITH ACTIVE SITE N-METHYL-D PHENYLALANYL-N-[5-(AMINOIMINOMETHYL)AMINO]-1-{{BENZOTHIAZOLYL)CARBONYL] BUTYL]-L-PROLINAMIDE TRIFLUROACETATE AND EXOSITE-HIRUGEN
Descriptor: ALPHA-THROMBIN, D-phenylalanyl-N-{(1S)-1-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]-4-carbamimidamidobutyl}-L-prolinamide, HIRUGEN, ...
Authors:Matthews, J.H, Krishnan, R, Costanzo, M.J, Maryanoff, B.E, Tulinsky, A.
Deposit date:1998-02-05
Release date:1998-05-27
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal structures of thrombin with thiazole-containing inhibitors: probes of the S1' binding site.
Biophys.J., 71, 1996
1NC6
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BU of 1nc6 by Molmil
Potent, small molecule inhibitors of human mast cell tryptase. Anti-asthmatic action of a dipeptide-based transition state analogue containing benzothiazole ketone
Descriptor: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE, CALCIUM ION, SULFATE ION, ...
Authors:Costanzo, M.J, Yabut, S.C, Almond Jr, H.R, Andrade-Gordon, P, Corcoran, T.W, de Garavilla, L, Kauffman, J.A, Abraham, W.M, Recacha, R, Chattopadhyay, D, Maryanoff, B.E.
Deposit date:2002-12-04
Release date:2003-09-23
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Potent, Small-Molecule Inhibitors of Human Mast Cell Tryptase. Antiasthmatic Action of a Dipeptide-Based Transition-State Analogue Containing a Benzothiazole Ketone.
J.Med.Chem., 46, 2003
3N7O
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BU of 3n7o by Molmil
X-ray structure of human chymase in complex with small molecule inhibitor.
Descriptor: (S)-[(1S)-1-(5-chloro-1-benzothiophen-3-yl)-2-{[(E)-2-(3,4-difluorophenyl)ethenyl]amino}-2-oxoethyl]methylphosphinic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Chymase, ...
Authors:Abad, M.C, Kervinen, J, Crysler, C, Bayoumy, S, Spurlino, J, Deckman, I, Greco, M.N, Maryanoff, B.E, Degaravilla, L.
Deposit date:2010-05-27
Release date:2010-07-21
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Potency variation of small-molecule chymase inhibitors across species.
Biochem. Pharmacol., 80, 2010
3QAI
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BU of 3qai by Molmil
X-ray Structure of ketohexokinase in complex with a pyrimidopyrimidine analog 3
Descriptor: Ketohexokinase, N~8~-(cyclopropylmethyl)-2-(2,6-diazaspiro[3.3]hept-2-yl)-N~4~-[2-(methylsulfanyl)phenyl]pyrimido[5,4-d]pyrimidine-4,8-diamine, SULFATE ION
Authors:Abad, M.C.
Deposit date:2011-01-11
Release date:2012-01-18
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Inhibitors of Ketohexokinase: Discovery of Pyrimidinopyrimidines with Specific Substitution that Complements the ATP-Binding Site.
ACS Med Chem Lett, 2, 2011
3Q92
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BU of 3q92 by Molmil
X-ray Structure of ketohexokinase in complex with a pyrimidopyrimidine analog 1
Descriptor: Ketohexokinase, N~8~-(cyclopropylmethyl)-N~4~-[2-(methylsulfanyl)phenyl]-2-(piperazin-1-yl)pyrimido[5,4-d]pyrimidine-4,8-diamine, SULFATE ION
Authors:Abad, M.C.
Deposit date:2011-01-07
Release date:2012-01-18
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Inhibitors of Ketohexokinase: Discovery of Pyrimidinopyrimidines with Specific Substitution that Complements the ATP-Binding Site.
ACS Med Chem Lett, 2, 2011
3QA2
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BU of 3qa2 by Molmil
X-ray Structure of ketohexokinase in complex with a pyrimidopyrimidine analog 2
Descriptor: Ketohexokinase, N~8~-(cyclopropylmethyl)-N~4~-(2-methylphenyl)-2-(piperazin-1-yl)pyrimido[5,4-d]pyrimidine-4,8-diamine, SULFATE ION
Authors:Abad, M.C.
Deposit date:2011-01-10
Release date:2012-01-18
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.519 Å)
Cite:Inhibitors of Ketohexokinase: Discovery of Pyrimidinopyrimidines with Specific Substitution that Complements the ATP-Binding Site.
ACS Med Chem Lett, 2, 2011
3C27
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BU of 3c27 by Molmil
Cyanofluorophenylacetamides as Orally Efficacious Thrombin Inhibitors
Descriptor: Hirudin-3A, N-[2-(carbamimidamidooxy)ethyl]-2-{6-cyano-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-fluorophenyl}acetamide, Thrombin heavy chain, ...
Authors:Spurlino, J.C, McMillan, M, Lewandowski, F, Milligan, C.
Deposit date:2008-01-24
Release date:2009-02-17
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.182 Å)
Cite:Cyanofluorophenylacetamides as Orally Efficacious Thrombin Inhibitors
To be Published
2ZA5
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BU of 2za5 by Molmil
Crystal Structure of human tryptase with potent non-peptide inhibitor
Descriptor: (5-(aminomethyl)-2H-spiro[benzofuran-3,4'-piperidine]-1'-yl)(5-(phenylethynyl)furan-2-yl)methanone, Tryptase beta 2
Authors:Spurlino, J.C, Barnakov, S.A, Lewandowski, F, Milligan, C.
Deposit date:2007-10-02
Release date:2008-02-26
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Potent, nonpeptide inhibitors of human mast cell tryptase. Synthesis and biological evaluation of novel spirocyclic piperidine amide derivatives
Bioorg.Med.Chem.Lett., 18, 2008
2RA0
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BU of 2ra0 by Molmil
X-ray Structure of FXa in complex with 7-fluoroindazole
Descriptor: 1-(3-amino-1,2-benzisoxazol-5-yl)-6-(4-{2-[(dimethylamino)methyl]-1H-imidazol-1-yl}-2-fluorophenyl)-7-fluoro-1H-indazole-3-carboxamide, Coagulation factor X
Authors:Abad, M.C.
Deposit date:2007-09-14
Release date:2008-01-29
Last modified:2021-10-20
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:7-fluoroindazoles as potent and selective inhibitors of factor xa.
J.Med.Chem., 51, 2008
2ZEC
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BU of 2zec by Molmil
Potent, Nonpeptide Inhibitors of Human Mast Cell Tryptase
Descriptor: 1-[1'-(3-phenylacryloyl)spiro[1-benzofuran-3,4'-piperidin]-5-yl]methanamine, Tryptase beta 2
Authors:Spurlino, J.C, Lewandowski, F, Milligan, C.
Deposit date:2007-12-08
Release date:2008-12-09
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.059 Å)
Cite:Potent, nonpeptide inhibitors of human mast cell tryptase. Synthesis and biological evaluation of novel spirocyclic piperidine amide derivatives
Bioorg.Med.Chem.Lett., 18, 2008
2ZEB
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BU of 2zeb by Molmil
Potent, Nonpeptide Inhibitors of Human Mast Cell Tryptase
Descriptor: 1-(1'-{[3-(methylsulfanyl)-2-benzothiophen-1-yl]carbonyl}spiro[1-benzofuran-3,4'-piperidin]-5-yl)methanamine, Tryptase beta 2
Authors:Spurlino, J.C, Lewandowski, F, Milligan, C.
Deposit date:2007-12-08
Release date:2008-12-09
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Potent, nonpeptide inhibitors of human mast cell tryptase. Synthesis and biological evaluation of novel spirocyclic piperidine amide derivatives
Bioorg.Med.Chem.Lett., 18, 2008
1A61
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THROMBIN COMPLEXED WITH A BETA-MIMETIC THIAZOLE-CONTAINING INHIBITOR
Descriptor: (1S,7S)-7-amino-7-benzyl-N-{(1S)-4-carbamimidamido-1-[(S)-hydroxy(1,3-thiazol-2-yl)methyl]butyl}-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide, ALPHA-THROMBIN (LARGE SUBUNIT), ALPHA-THROMBIN (SMALL SUBUNIT), ...
Authors:St Charles, R, Matthews, J.H, Zhang, E, Tulinsky, A, Kahn, M.
Deposit date:1998-03-05
Release date:1998-06-17
Last modified:2012-12-12
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Bound structures of novel P3-P1' beta-strand mimetic inhibitors of thrombin.
J.Med.Chem., 42, 1999
1A46
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BU of 1a46 by Molmil
THROMBIN COMPLEXED WITH HIRUGEN AND A BETA-STRAND MIMETIC INHIBITOR
Descriptor: (1S,7S)-7-amino-N-[(2R,3S)-7-amino-1-(cyclohexylamino)-2-hydroxy-1-oxoheptan-3-yl]-7-benzyl-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide, ALPHA-THROMBIN (LARGE SUBUNIT), ALPHA-THROMBIN (SMALL SUBUNIT), ...
Authors:St Charles, R, Matthews, J.H, Zhang, E, Tulinsky, A, Kahn, M.
Deposit date:1998-02-11
Release date:1998-05-27
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:Bound structures of novel P3-P1' beta-strand mimetic inhibitors of thrombin.
J.Med.Chem., 42, 1999

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