2PE1
 
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHOINOSITIDE-DEPENDENT PROTEIN KINASE 1 (PDK1) {2-Oxo-3-[1-(1H-pyrrol-2-yl)-eth-(Z)-ylidene]-2,3-dihydro-1H-indol-5-yl}-urea {BX-517} COMPLEX | | Descriptor: | 1-{2-OXO-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-INDOL-5-YL}UREA, 3-phosphoinositide-dependent protein kinase 1, GLYCEROL, ... | | Authors: | Whitlow, M, Adler, M. | | Deposit date: | 2007-04-01 | | Release date: | 2007-06-12 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Indolinone based phosphoinositide-dependent kinase-1 (PDK1) inhibitors. Part 1: Design, synthesis and biological activity.
Bioorg.Med.Chem.Lett., 17, 2007
|
|
1Z5M
 | |
1PGX
 | |
1AQN
 | | SUBTILISIN MUTANT 8324 | | Descriptor: | CALCIUM ION, ISOPROPYL ALCOHOL, SUBTILISIN 8324, ... | | Authors: | Whitlow, M, Howard, A.J, Wood, J.F. | | Deposit date: | 1997-07-31 | | Release date: | 1998-01-14 | | Last modified: | 2021-11-03 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Large increases in general stabilityfor subtilisin BPN' through incremental changes in the free energy of unfolding
To be published
|
|
2PJ4
 | | CRYSTAL STRUCTURE OF ACTIVATED PORCINE PANCREATIC CARBOXYPEPTIDASE B [((R)-Benzyloxycarbonylamino-cyclohexyl-methyl)-hydroxy-phosphinoyloxy]-(3-guanidino-phenyl)-acetic acid COMPLEX | | Descriptor: | (5R,6R,8S)-8-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-5-CYCLOHEXYL-6-HYDROXY-3-OXO-1-PHENYL-2,7-DIOXA-4-AZA-6-PHOSPHANONAN-9-OIC ACID 6-OXIDE, Carboxypeptidase B, ZINC ION | | Authors: | Adler, M, Whitlow, M. | | Deposit date: | 2007-04-15 | | Release date: | 2008-01-22 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structures of potent selective peptide mimetics bound to carboxypeptidase B.
Acta Crystallogr.,Sect.D, 64, 2008
|
|
2PJ9
 | | CRYSTAL STRUCTURE OF ACTIVATED PORCINE PANCREATIC CARBOXYPEPTIDASE B 2-(3-Aminomethyl-phenyl)-3-{[(R)-1-(benzo[1,2,5]thiadiazole-4-sulfonylamino)-2-methyl-propyl]-hydroxy-phosphinoyl}-propionic acid COMPLEX | | Descriptor: | (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(S)-{(1R)-1-[(2,1,3-BENZOTHIADIAZOL-4-YLSULFONYL)AMINO]-2-METHYLPROPYL}(HYDROXY)PHOSPHORYL]PROPANOIC ACID, Carboxypeptidase B, ZINC ION | | Authors: | Adler, M, Whitlow, M. | | Deposit date: | 2007-04-15 | | Release date: | 2008-01-22 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Structures of potent selective peptide mimetics bound to carboxypeptidase B.
Acta Crystallogr.,Sect.D, 64, 2008
|
|
2PJ1
 | | CRYSTAL STRUCTURE OF ACTIVATED PORCINE PANCREATIC CARBOXYPEPTIDASE B (3-Aminomethyl-phenyl)-[((R)-1-benzyloxycarbonylamino-2-methyl-propyl)-hydroxy-phosphinoyloxy]-acetic acid COMPLEX | | Descriptor: | (5R,6S,8S)-8-[3-(AMINOMETHYL)PHENYL]-6-HYDROXY-5-ISOPROPYL-3-OXO-1-PHENYL-2,7-DIOXA-4-AZA-6-PHOSPHANONAN-9-OIC ACID 6-OXIDE, Carboxypeptidase B, ZINC ION | | Authors: | Adler, M, Whitlow, M. | | Deposit date: | 2007-04-15 | | Release date: | 2008-01-22 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Structures of potent selective peptide mimetics bound to carboxypeptidase B.
Acta Crystallogr.,Sect.D, 64, 2008
|
|
2AEI
 | | Crystal structure of a ternary complex of factor VIIa/tissue factor and 2-[[6-[3-(aminoiminomethyl)phenoxy]-3,5-difluro-4-[(1-methyl-3-phenylpropyl)amino]-2-pyridinyl]oxy]-benzoic acid | | Descriptor: | 2-({6-{3-[AMINO(IMINO)METHYL]PHENOXY}-3,5-DIFLUORO-4-[(1-METHYL-3-PHENYLPROPYL)AMINO]-2-PYRIDINYL}OXY)BENZOIC ACID, CACODYLATE ION, CALCIUM ION, ... | | Authors: | Adler, M, Whitlow, M. | | Deposit date: | 2005-07-22 | | Release date: | 2006-08-01 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | The discovery of fluoropyridine-based inhibitors of the Factor VIIa/TF complex.
Bioorg.Med.Chem.Lett., 15, 2005
|
|
1FJS
 | | CRYSTAL STRUCTURE OF THE INHIBITOR ZK-807834 (CI-1031) COMPLEXED WITH FACTOR XA | | Descriptor: | CALCIUM ION, CHLORIDE ION, COAGULATION FACTOR XA, ... | | Authors: | Adler, M, Whitlow, M. | | Deposit date: | 2000-08-08 | | Release date: | 2000-10-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Preparation, characterization, and the crystal structure of the inhibitor ZK-807834 (CI-1031) complexed with factor Xa.
Biochemistry, 39, 2000
|
|
2P3U
 | |
2P3T
 | |
1MQ6
 | | Crystal Structure of 3-chloro-N-[4-chloro-2-[[(5-chloro-2-pyridinyl)amino]carbonyl]-6-methoxyphenyl]-4-[[(4,5-dihydro-2-oxazolyl)methylamino]methyl]-2-thiophenecarboxamide Complexed with Human Factor Xa | | Descriptor: | 3-CHLORO-N-[4-CHLORO-2-[[(5-CHLORO-2-PYRIDINYL)AMINO]CARBONYL]-6-METHOXYPHENYL]-4-[[(4,5-DIHYDRO-2-OXAZOLYL)METHYLAMINO]METHYL]-2-THIOPHENECARBOXAMIDE, CALCIUM ION, COAGULATION FACTOR X HEAVY CHAIN, ... | | Authors: | Adler, M, Whitlow, M. | | Deposit date: | 2002-09-13 | | Release date: | 2003-01-28 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal Structures of Two Potent Nonamidine Inhibitors Bound to Factor Xa
Biochemistry, 41, 2002
|
|
1MQ5
 | |
2ORQ
 | | Murine Inducible Nitric Oxide Synthase Oxygenase Domain (DELTA 114) 4-(imidazol-1-yl)phenol and piperonylamine Complex | | Descriptor: | 1-(1,3-BENZODIOXOL-5-YL)METHANAMINE, 4-(1H-IMIDAZOL-1-YL)PHENOL, Nitric oxide synthase, ... | | Authors: | Adler, M, Whitlow, M. | | Deposit date: | 2007-02-04 | | Release date: | 2007-04-17 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Design, Synthesis, and Activity of 2-Imidazol-1-ylpyrimidine Derived Inducible Nitric Oxide Synthase Dimerization Inhibitors
J.Med.Chem., 50, 2007
|
|
2ORR
 | | Murine Inducible Nitric Oxide Synthase Oxygenase Domain (Delta 114) 4-(Benzo[1,3]dioxol-5-yloxy)-2-(4-imidazol-1-yl-phenoxy)-pyrimidine Complex | | Descriptor: | 1,2-ETHANEDIOL, 4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H-IMIDAZOL-1-YL)PHENOXY]PYRIMIDINE, Nitric oxide synthase, ... | | Authors: | Adler, M, Whitlow, M. | | Deposit date: | 2007-02-04 | | Release date: | 2007-04-17 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design, Synthesis, and Activity of 2-Imidazol-1-ylpyrimidine Derived Inducible Nitric Oxide Synthase Dimerization Inhibitors
J.Med.Chem., 50, 2007
|
|
2ORT
 | | Murine Inducible Nitric Oxide Synthase Oxygenase Domain (Delta 114) 1-Benzo[1,3]dioxol-5-ylmethyl-3S-(4-imidazol-1-yl-phenoxy)-piperidine Complex | | Descriptor: | (3S)-1-(1,3-BENZODIOXOL-5-YLMETHYL)-3-[4-(1H-IMIDAZOL-1-YL)PHENOXY]PIPERIDINE, Nitric oxide synthase, inducible, ... | | Authors: | Adler, M, Whitlow, M. | | Deposit date: | 2007-02-04 | | Release date: | 2007-04-17 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Design, Synthesis, and Activity of 2-Imidazol-1-ylpyrimidine Derived Inducible Nitric Oxide Synthase Dimerization Inhibitors
J.Med.Chem., 50, 2007
|
|
3HHU
 | | Human heat-shock protein 90 (HSP90) in complex with {4-[3-(2,4-dihydroxy-5-isopropyl-phenyl)-5-thioxo- 1,5-dihydro-[1,2,4]triazol-4-yl]-benzyl}-carbamic acid ethyl ester {ZK 2819} | | Descriptor: | Heat shock protein HSP 90-alpha, ethyl (4-{3-[2,4-dihydroxy-5-(1-methylethyl)phenyl]-5-sulfanyl-4H-1,2,4-triazol-4-yl}benzyl)carbamate | | Authors: | Adler, M, Whitlow, M. | | Deposit date: | 2009-05-17 | | Release date: | 2009-07-14 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Potent triazolothione inhibitor of heat-shock protein-90.
Chem.Biol.Drug Des., 74, 2009
|
|
2ORS
 | | Murine Inducible Nitric Oxide Synthase Oxygenase Domain (DELTA 114) 4-(Benzo[1,3]dioxol-5-yloxy)-2-(4-imidazol-1-yl-phenoxy)-6-methyl-pyrimidine Complex | | Descriptor: | 1,2-ETHANEDIOL, 4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H-IMIDAZOL-1-YL)PHENOXY]-6-METHYLPYRIMIDINE, Nitric oxide synthase, ... | | Authors: | Adler, M, Whitlow, M. | | Deposit date: | 2007-02-04 | | Release date: | 2007-04-17 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design, Synthesis, and Activity of 2-Imidazol-1-ylpyrimidine Derived Inducible Nitric Oxide Synthase Dimerization Inhibitors
J.Med.Chem., 50, 2007
|
|
2PIY
 | |
3IG6
 | | Low molecular weigth human Urokinase type Plasminogen activator 2-[6-(3'-Aminomethyl-biphenyl-3-yloxy)-4-(3-dimethylamino-pyrrolidin-1-yl)-3,5-difluoro-pyridin-2-yloxy]-4-dimethylamino-benzoic acid complex | | Descriptor: | 2-[(6-{[3'-(aminomethyl)biphenyl-3-yl]oxy}-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3,5-difluoropyridin-2-yl)oxy]-4-(dimethylamino)benzoic acid, PHOSPHATE ION, Urokinase-type plasminogen activator | | Authors: | Adler, M, Whitlow, M. | | Deposit date: | 2009-07-27 | | Release date: | 2009-10-13 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Identification of orally bioavailable, non-amidine inhibitors of Urokinase Plasminogen Activator (uPA)
Bioorg.Med.Chem.Lett., 19, 2009
|
|
3CHQ
 | | Crystal structure of leukotriene a4 hydrolase in complex with N5-[4-(phenylmethoxy)phenyl]-L-glutamine | | Descriptor: | (2S)-2-amino-5-oxo-5-[(4-phenylmethoxyphenyl)amino]pentanoic acid, IMIDAZOLE, Leukotriene A-4 hydrolase, ... | | Authors: | Thunnissen, M.M.G.M, Adler, M, Whitlow, M. | | Deposit date: | 2008-03-10 | | Release date: | 2008-04-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Synthesis of glutamic acid analogs as potent inhibitors of leukotriene A4 hydrolase.
Bioorg.Med.Chem., 16, 2008
|
|
3CHR
 | | Crystal structure of leukotriene A4 hydrolase in complex with 4-amino-N-[4-(phenylmethoxy)phenyl]-butanamide | | Descriptor: | 4-amino-N-[4-(benzyloxy)phenyl]butanamide, IMIDAZOLE, Leukotriene A-4 hydrolase, ... | | Authors: | Thunnissen, M.M.G.M, Adler, M, Whitlow, M. | | Deposit date: | 2008-03-10 | | Release date: | 2008-04-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Synthesis of glutamic acid analogs as potent inhibitors of leukotriene A4 hydrolase.
Bioorg.Med.Chem., 16, 2008
|
|
3CHO
 | | Crystal structure of leukotriene a4 hydrolase in complex with 2-amino-N-[4-(phenylmethoxy)phenyl]-acetamide | | Descriptor: | ACETATE ION, Leukotriene A-4 hydrolase, N-[4-(benzyloxy)phenyl]glycinamide, ... | | Authors: | Thunnissen, M.M.G.M, Adler, M, Whitlow, M. | | Deposit date: | 2008-03-10 | | Release date: | 2008-04-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Synthesis of glutamic acid analogs as potent inhibitors of leukotriene A4 hydrolase.
Bioorg.Med.Chem., 16, 2008
|
|
3CHS
 | | Crystal structure of leukotriene A4 hydrolase in complex with (2S)-2-amino-5-[[4-[(2S)-2-hydroxy-2-phenyl-ethoxy]phenyl]amino]-5-oxo-pentanoic acid | | Descriptor: | (2S)-2-amino-5-[[4-[(2S)-2-hydroxy-2-phenyl-ethoxy]phenyl]amino]-5-oxo-pentanoic acid, IMIDAZOLE, Leukotriene A-4 hydrolase, ... | | Authors: | Thunnissen, M.M.G.M, Adler, M, Whitlow, M. | | Deposit date: | 2008-03-10 | | Release date: | 2008-04-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Synthesis of glutamic acid analogs as potent inhibitors of leukotriene A4 hydrolase.
Bioorg.Med.Chem., 16, 2008
|
|
3CHP
 | | Crystal structure of leukotriene a4 hydrolase in complex with (3S)-3-amino-4-oxo-4-[(4-phenylmethoxyphenyl)amino]butanoic acid | | Descriptor: | (3S)-3-amino-4-oxo-4-[(4-phenylmethoxyphenyl)amino]butanoic acid, ACETATE ION, IMIDAZOLE, ... | | Authors: | Thunnissen, M.M.G.M, Adler, M, Whitlow, M. | | Deposit date: | 2008-03-10 | | Release date: | 2008-04-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Synthesis of glutamic acid analogs as potent inhibitors of leukotriene A4 hydrolase.
Bioorg.Med.Chem., 16, 2008
|
|
