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1ZTK
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BU of 1ztk by Molmil
Crystal Structure of the Catalytic Domain of Coagulation Factor XI in Complex with 2-(5-Amino-6-oxo-2-m-tolyl-6H-pyrimidin-1-yl)-N-[4-guanidino-1-(thiazole-2-carbonyl)-butyl]-acetamide
Descriptor: 2-(5-AMINO-6-OXO-2-M-TOLYL-6H-PYRIMIDIN-1-YL)-N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-ACETAMIDE, Coagulation factor XI, SULFATE ION
Authors:Nagafuji, P, Jin, L, Rynkiewicz, M, Quinn, J, Bibbins, F, Meyers, H, Babine, R.E, Strickler, J.E, Abdel-Meguid, S.S.
Deposit date:2005-05-27
Release date:2006-05-09
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Pyrimidinone Inhibitors of a Thrombolytic Protease
To be Published
1AYW
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BU of 1ayw by Molmil
CRYSTAL STRUCTURE OF CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT BENZYLOXYBENZOYLCARBOHYDRAZIDE INHIBITOR
Descriptor: 1-(N-BENZYLOXYCARBONYL-L-LEUCINYL)-5-(3-BENZYLOXY BENZOYL)CARBOHYDRAZIDE, CATHEPSIN K
Authors:Zhao, B, Smith, W.W, Janson, C.A, Abdel-Meguid, S.S.
Deposit date:1997-11-10
Release date:1998-11-25
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Design of potent and selective human cathepsin K inhibitors that span the active site.
Proc.Natl.Acad.Sci.USA, 94, 1997
1ATK
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CRYSTAL STRUCTURE OF THE CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH THE COVALENT INHIBITOR E-64
Descriptor: CATHEPSIN K, N-[N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-BUTYL]-GUANIDINE
Authors:Zhao, B, Smith, W.W, Janson, C.A, Abdel-Meguid, S.S.
Deposit date:1996-12-19
Release date:1998-02-04
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystal structure of human osteoclast cathepsin K complex with E-64.
Nat.Struct.Biol., 4, 1997
1BDR
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HIV-1 (2: 31, 33-37) PROTEASE COMPLEXED WITH INHIBITOR SB203386
Descriptor: (2R,4S,5S,1'S)-2-PHENYLMETHYL-4-HYDROXY-5-(TERT-BUTOXYCARBONYL)AMINO-6-PHENYL HEXANOYL-N-(1'-IMIDAZO-2-YL)-2'-METHYLPROPANAMIDE, HIV-1 PROTEASE
Authors:Swairjo, M.A, Abdel-Meguid, S.S.
Deposit date:1998-05-10
Release date:1998-10-14
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structural role of the 30's loop in determining the ligand specificity of the human immunodeficiency virus protease.
Biochemistry, 37, 1998
1BDQ
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HIV-1 (2:31-37, 47, 82) PROTEASE COMPLEXED WITH INHIBITOR SB203386
Descriptor: (2R,4S,5S,1'S)-2-PHENYLMETHYL-4-HYDROXY-5-(TERT-BUTOXYCARBONYL)AMINO-6-PHENYL HEXANOYL-N-(1'-IMIDAZO-2-YL)-2'-METHYLPROPANAMIDE, HIV-1 PROTEASE
Authors:Swairjo, M.A, Abdel-Meguid, S.S.
Deposit date:1998-05-10
Release date:1998-08-12
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structural role of the 30's loop in determining the ligand specificity of the human immunodeficiency virus protease.
Biochemistry, 37, 1998
1BDL
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BU of 1bdl by Molmil
HIV-1 (2:31-37) PROTEASE COMPLEXED WITH INHIBITOR SB203386
Descriptor: (2R,4S,5S,1'S)-2-PHENYLMETHYL-4-HYDROXY-5-(TERT-BUTOXYCARBONYL)AMINO-6-PHENYL HEXANOYL-N-(1'-IMIDAZO-2-YL)-2'-METHYLPROPANAMIDE, HIV-1 PROTEASE
Authors:Swairjo, M.A, Abdel-Meguid, S.S.
Deposit date:1998-05-10
Release date:1998-08-12
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structural role of the 30's loop in determining the ligand specificity of the human immunodeficiency virus protease.
Biochemistry, 37, 1998
1AYV
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CRYSTAL STRUCTURE OF CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT THIAZOLHYDRAZIDE INHIBITOR
Descriptor: CATHEPSIN K, N-[2-[1-(N-BENZYLOXYCARBONYLAMINO)-3-METHYLBUTYL]THIAZOL-4-YLCARBONYL]-N'-(BENZYLOXYCARBONYL-L-LEUCINYL)HYDRAZIDE
Authors:Zhao, B, Smith, W.W, Janson, C.A, Abdel-Meguid, S.S.
Deposit date:1997-11-10
Release date:1998-11-25
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Design of potent and selective human cathepsin K inhibitors that span the active site.
Proc.Natl.Acad.Sci.USA, 94, 1997
1AU3
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BU of 1au3 by Molmil
CRYSTAL STRUCTURE OF THE CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT PYRROLIDINONE INHIBITOR
Descriptor: 1-[N[(PHENYLMETHOXY)CARBONYL]-L-LEUCYL-4-[[N/N-[(PHENYLMETHOXY)CARBONYL]-/NL-LEUCYL]AMINO]-3-PYRROLIDINONE/N, CATHEPSIN K
Authors:Zhao, B, Smith, W.W, Janson, C.A, Abdel-Meguid, S.S.
Deposit date:1997-09-10
Release date:1998-10-14
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Conformationally constrained 1,3-diamino ketones: a series of potent inhibitors of the cysteine protease cathepsin K.
J.Med.Chem., 41, 1998
1AYU
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BU of 1ayu by Molmil
CRYSTAL STRUCTURE OF CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT SYMMETRIC BISCARBOHYDRAZIDE INHIBITOR
Descriptor: 1,5-BIS(N-BENZYLOXYCARBONYL-L-LEUCINYL)CARBOHYDRAZIDE, CATHEPSIN K
Authors:Zhao, B, Smith, W.W, Janson, C.A, Abdel-Meguid, S.S.
Deposit date:1997-11-10
Release date:1998-11-25
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Design of potent and selective human cathepsin K inhibitors that span the active site.
Proc.Natl.Acad.Sci.USA, 94, 1997
1AU4
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BU of 1au4 by Molmil
CRYSTAL STRUCTURE OF THE CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT PYRROLIDINONE INHIBITOR
Descriptor: 4-[[N-[(PHENYLMETHOXY)CARBONYL]-/NL/N-LEUCYL]AMINO]-1[(2S)-2-[[[4-(PYRIDINYLMETHOXY)CARBONYL]AMINO]-4-METHYLPENT/NYL]-3-PYRROLIDINONE/N, CATHEPSIN K
Authors:Zhao, B, Smith, W.W, Janson, C.A, Abdel-Meguid, S.S.
Deposit date:1997-09-10
Release date:1998-10-14
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Conformationally constrained 1,3-diamino ketones: a series of potent inhibitors of the cysteine protease cathepsin K.
J.Med.Chem., 41, 1998
1QE0
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BU of 1qe0 by Molmil
CRYSTAL STRUCTURE OF APO S. AUREUS HISTIDYL-TRNA SYNTHETASE
Descriptor: Histidine--tRNA ligase
Authors:Qiu, X, Janson, C.A, Blackburn, M.N, Chohan, I.K, Hibbs, M, Abdel-Meguid, S.S.
Deposit date:1999-07-12
Release date:2000-07-12
Last modified:2017-06-28
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Cooperative structural dynamics and a novel fidelity mechanism in histidyl-tRNA synthetases.
Biochemistry, 38, 1999
1HOS
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BU of 1hos by Molmil
INHIBITION OF HUMAN IMMUNODEFICIENCY VIRUS-1 PROTEASE BY A C2-SYMMETRIC PHOSPHINATE SYNTHESIS AND CRYSTALLOGRAPHIC ANALYSIS
Descriptor: (2-PHENYL-1-CARBOBENZYL-OXYVALYL-AMINO)-ETHYL-PHOSPHINIC ACID, HIV-1 PROTEASE
Authors:Abdel-Meguid, S, Zhao, B.
Deposit date:1993-04-06
Release date:1993-10-31
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Inhibition of human immunodeficiency virus-1 protease by a C2-symmetric phosphinate. Synthesis and crystallographic analysis.
Biochemistry, 32, 1993
1SBG
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BU of 1sbg by Molmil
AN ORALLY-BIOAVAILABLE HIV-1 PROTEASE INHIBITOR CONTAINING AN IMIDAZOLE-DERIVED PEPTIDE BOND REPLACEMENT. CRYSTALLOGRAPHIC AND PHARMACOKINETIC ANALYSIS
Descriptor: (2R,4S,5S,1'S)-2-PHENYLMETHYL-4-HYDROXY-5-(TERT-BUTOXYCARBONYL)AMINO-6-PHENYL HEXANOYL-N-(1'-IMIDAZO-2-YL)-2'-METHYLPROPANAMIDE, HIV-1 PROTEASE
Authors:Abdel-Meguid, S, Zhao, B.
Deposit date:1994-05-24
Release date:1994-10-15
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:An orally bioavailable HIV-1 protease inhibitor containing an imidazole-derived peptide bond replacement: crystallographic and pharmacokinetic analysis.
Biochemistry, 33, 1994
4SBV
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BU of 4sbv by Molmil
The REFINEMENT OF SOUTHERN BEAN MOSAIC VIRUS IN RECIPROCAL SPACE
Descriptor: CALCIUM ION, SOUTHERN BEAN MOSAIC VIRUS COAT PROTEIN
Authors:Rossmann, M.G.
Deposit date:1985-04-01
Release date:1985-07-17
Last modified:2023-06-28
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Refined structure of southern bean mosaic virus at 2.9 A resolution.
J.Mol.Biol., 197, 1987
1HBV
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BU of 1hbv by Molmil
A CHECK ON RATIONAL DRUG DESIGN. CRYSTAL STRUCTURE OF A COMPLEX OF HIV-1 PROTEASE WITH A NOVEL GAMMA-TURN MIMETIC
Descriptor: 2-[3-BENZYL-5-(1-ALANYL-AMINOETHYL)-2,3,6,7-TETRAHYDRO-1H-AZEPIN-1-YL]-1-OXOPROPYL-VALINYL-VALINE-METHYLESTER, HIV-1 PROTEASE
Authors:Hoog, S, Abdel-Meguid, S.
Deposit date:1995-03-29
Release date:1995-07-10
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:A check on rational drug design: crystal structure of a complex of human immunodeficiency virus type 1 protease with a novel gamma-turn mimetic inhibitor.
J.Med.Chem., 38, 1995
1GDR
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BU of 1gdr by Molmil
MODEL FOR A DNA MEDIATED SYNAPTIC COMPLEX SUGGESTED BY CRYSTAL PACKING OF GAMMA DELTA RESOLVASE SUBUNITS
Descriptor: GAMMA DELTA-RESOLVASE
Authors:Rice, P.A, Steitz, T.A.
Deposit date:1993-08-31
Release date:1994-04-30
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:Model for a DNA-mediated synaptic complex suggested by crystal packing of gamma delta resolvase subunits.
EMBO J., 13, 1994
1HPS
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BU of 1hps by Molmil
RATIONAL DESIGN, SYNTHESIS AND CRYSTALLOGRAPHIC ANALYSIS OF A HYDROXYETHYLENE-BASED HIV-1 PROTEASE INHIBITOR CONTAINING A HETEROCYCLIC P1'-P2' AMIDE BOND ISOSTERE
Descriptor: 2-[(1R,3S,4S)-1-BENZYL-4-[N-(BENZYLOXYCARBONYL)-L-VALYL]AMINO-3-PHENYLPENTYL]-4(5)-(2-METHYLPROPIONYL)IMIDAZOLE, HIV-1 PROTEASE
Authors:Abdel-Meguid, S, Zhao, B.
Deposit date:1994-05-24
Release date:1994-08-31
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Rational design, synthesis, and crystallographic analysis of a hydroxyethylene-based HIV-1 protease inhibitor containing a heterocyclic P1'--P2' amide bond isostere.
J.Med.Chem., 37, 1994
1C14
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BU of 1c14 by Molmil
CRYSTAL STRUCTURE OF E COLI ENOYL REDUCTASE-NAD+-TRICLOSAN COMPLEX
Descriptor: ENOYL REDUCTASE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, TRICLOSAN
Authors:Qiu, X, Janson, C, Court, R, Smyth, M, Payne, D, Abdel-Meguid, S.
Deposit date:1999-07-20
Release date:2000-07-20
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2 Å)
Cite:Molecular basis for triclosan activity involves a flipping loop in the active site.
Protein Sci., 8, 1999
1BP4
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BU of 1bp4 by Molmil
USE OF PAPAIN AS A MODEL FOR THE STRUCTURE-BASED DESIGN OF CATHEPSIN K INHIBITORS. CRYSTAL STRUCTURES OF TWO PAPAIN INHIBITOR COMPLEXES DEMONSTRATE BINDING TO S'-SUBSITES.
Descriptor: N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-L-leucinamide, PAPAIN
Authors:Lalonde, J.M, Zhao, B, Smith, W.W, Janson, C.A, Desjarlais, R.L, Tomaszek, T.A, Carr, T.J, Thompson, S.K, Yamashita, D.S, Veber, D.F, Abdel-Mequid, S.S.
Deposit date:1998-08-12
Release date:1999-08-12
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Use of papain as a model for the structure-based design of cathepsin K inhibitors: crystal structures of two papain-inhibitor complexes demonstrate binding to S'-subsites.
J.Med.Chem., 41, 1998
1BQI
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BU of 1bqi by Molmil
USE OF PAPAIN AS A MODEL FOR THE STRUCTURE-BASED DESIGN OF CATHEPSIN K INHIBITORS. CRYSTAL STRUCTURES OF TWO PAPAIN INHIBITOR COMPLEXES DEMONSTRATE BINDING TO S'-SUBSITES.
Descriptor: CARBOBENZYLOXY-(L)-LEUCINYL-(L)LEUCINYL METHOXYMETHYLKETONE, PAPAIN
Authors:Lalonde, J.M, Zhao, B, Smith, W.W, Janson, C.A, Desjarlais, R.L, Tomaszek, T.A, Carr, T.J, Thompson, S.K, Yamashita, D.S, Veber, D.F, Abdel-Mequid, S.S.
Deposit date:1998-08-16
Release date:1999-08-16
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Use of papain as a model for the structure-based design of cathepsin K inhibitors: crystal structures of two papain-inhibitor complexes demonstrate binding to S'-subsites.
J.Med.Chem., 41, 1998
1GFW
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BU of 1gfw by Molmil
THE 2.8 ANGSTROM CRYSTAL STRUCTURE OF CASPASE-3 (APOPAIN OR CPP32)IN COMPLEX WITH AN ISATIN SULFONAMIDE INHIBITOR.
Descriptor: 1-METHYL-5-(2-PHENOXYMETHYL-PYRROLIDINE-1-SULFONYL)-1H-INDOLE-2,3-DIONE, CASPASE-3 (APOPAIN, P10), ...
Authors:Concha, N.O, Janson, C.A.
Deposit date:2000-06-16
Release date:2000-06-23
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Potent and selective nonpeptide inhibitors of caspases 3 and 7 inhibit apoptosis and maintain cell functionality.
J.Biol.Chem., 275, 2000
1SIV
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THREE-DIMENSIONAL STRUCTURE OF A SIV PROTEASE(SLASH)INHIBITOR COMPLEX. IMPLICATIONS FOR THE DESIGN OF HIV-1 AND HIV-2 PROTEASE INHIBITORS
Descriptor: SIV PROTEASE, methyl N-{(4S,5S)-5-[(L-alanyl-L-alanyl)amino]-4-hydroxy-6-phenylhexanoyl}-L-valyl-L-valinate
Authors:Zhao, B, Abdel-Meguid, S.
Deposit date:1993-08-24
Release date:1994-01-31
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Three-dimensional structure of a simian immunodeficiency virus protease/inhibitor complex. Implications for the design of human immunodeficiency virus type 1 and 2 protease inhibitors.
Biochemistry, 32, 1993
1AU0
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CRYSTAL STRUCTURE OF THE CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT SYMMETRIC DIACYLAMINOMETHYL KETONE INHIBITOR
Descriptor: 1,3-BIS[[N-[(PHENYLMETHOXY)CARBONYL]-L-LEUCYL]AMINO]-2-PROPANONE, CATHEPSIN K
Authors:Zhao, B, Smith, W.W, Janson, C.A, Abdel-Meguid, S.S.
Deposit date:1997-09-09
Release date:1998-10-14
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structure and Design of Potent and Selective Cathepsin K Inhibitors
J.Am.Chem.Soc., 119, 1997
1AU2
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CRYSTAL STRUCTURE OF THE CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT PROPANONE INHIBITOR
Descriptor: 1-[[(4-PHENOXYPHENYL)SULFONYL]AMINO]-3-[[N/N-(4-PYRIDINYLCARBONYL)-L-LEUCYL]AMINO]-2-PROPANOL, CATHEPSIN K
Authors:Zhao, B, Smith, W.W, Janson, C.A, Abdel-Meguid, S.S.
Deposit date:1997-09-10
Release date:1998-10-14
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structure and Design of Potent and Selective Cathepsin K Inhibitors
J.Am.Chem.Soc., 119, 1997
1ZOM
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Crystal Structure of the Catalytic Domain of Coagulation Factor XI in complex with a peptidomimetic Inhibitor
Descriptor: (S)-2-(3-((R)-1-(4-BROMOPHENYL)ETHYL)UREIDO)-N-((S)-1-((S)-5-GUANIDINO-1-OXO-1-(THIAZOL-2-YL)PENTAN-2-YLAMINO)-3-METHYL-1-OXOBUTAN-2-YL)-5-UREIDOPENTANAMIDE, Coagulation factor XI, SULFATE ION
Authors:Lin, J, Deng, H, Jin, L, Pandey, P, Rynkiewicz, M, Bibbins, F, Cantin, S, Quinn, J, Magee, S, Gorga, J.
Deposit date:2005-05-13
Release date:2006-05-23
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Design, synthesis, and biological evaluation of peptidomimetic inhibitors of factor XIa as novel anticoagulants.
J.Med.Chem., 49, 2006

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