Author results

1QB1
  • Download 1qb1
  • View 1qb1
Molmil generated image of 1qb1
BOVINE TRYPSIN WITH 1-[2-[5-[AMINO(IMINO)METHYL]-2-HYDROXYPHENOXY]-6-[3-(4,5-DIHYDRO-1-METHYL-1H-IMIDAZOL-2-YL)PHENOXY]PYRIDIN-4-YL]PIPERIDINE-3-CARBOXYLIC ACID (ZK-806974)
Descriptor:PROTEIN (TRYPSIN), CALCIUM ION, 1-[2-[5-[AMINO(IMINO)METHYL]-2-HYDROXYPHENOXY]-6-[3-(4,5-DIHYDRO-1-METHYL-1H-IMIDAZOL-2-YL)PHENOXY] PYRIDIN-4-YL]PIPERIDINE-3-CARBOXYLIC ACID
Authors:Whitlow, M.
Deposit date:1999-04-28
Release date:2000-04-29
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystallographic analysis of potent and selective factor Xa inhibitors complexed to bovine trypsin.
Acta Crystallogr.,Sect.D, 55, 1999
1QB6
  • Download 1qb6
  • View 1qb6
Molmil generated image of 1qb6
BOVINE TRYPSIN 3,3'-[3,5-DIFLUORO-4-METHYL-2, 6-PYRIDINEDIYLBIS(OXY)]BIS(BENZENECARBOXIMIDAMIDE) (ZK-805623) COMPLEX
Descriptor:PROTEIN (TRYPSIN), CALCIUM ION, POTASSIUM ION, ...
Authors:Whitlow, M.
Deposit date:1999-04-29
Release date:2000-04-29
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystallographic analysis of potent and selective factor Xa inhibitors complexed to bovine trypsin.
Acta Crystallogr.,Sect.D, 55, 1999
1QBN
  • Download 1qbn
  • View 1qbn
Molmil generated image of 1qbn
BOVINE TRYPSIN 2-[AMINO(IMINO)METHYL]-2-HYDROXYPHENOXY]-6-[3-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)PHENOXY]PYRIDINE-4-CARBOXYLIC ACID (ZK-806688) COMPLEX
Descriptor:PROTEIN (TRYPSIN), CALCIUM ION, 2-[AMINO(IMINO)METHYL]-2-HYDROXYPHENOXY]-6-[3-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)PHENOXY]PYRIDINE-4-CARBOXYLIC ACID
Authors:Whitlow, M.
Deposit date:1999-04-25
Release date:2000-05-03
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystallographic analysis of potent and selective factor Xa inhibitors complexed to bovine trypsin.
Acta Crystallogr.,Sect.D, 55, 1999
1QBO
  • Download 1qbo
  • View 1qbo
Molmil generated image of 1qbo
BOVINE TRYPSIN 7-[[6-[[1-(1-IMINOETHYL)PIPERIDIN-4-YL]OXY]-2-METHYL-BENZIMIDAZOL-1-YL]METHYL]NAPHTHALENE-2-CARBOXIMIDAMID ZK-806711 INHIBITOR COMPLEX
Descriptor:PROTEIN (TRYPSIN), CALCIUM ION, 7-[[6-[[1-(1-IMINOETHYL)PIPERIDIN-4-YL]OXY]-2-METHYL-BENZIMIDAZOL-1-YL]METHYL]NAPHTHALENE-2-CARBOXIMIDAMID
Authors:Whitlow, M.
Deposit date:1999-04-26
Release date:2000-05-03
Last modified:2014-03-12
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystallographic analysis of potent and selective factor Xa inhibitors complexed to bovine trypsin.
Acta Crystallogr.,Sect.D, 55, 1999
1IA1
  • Download 1ia1
  • View 1ia1
Molmil generated image of 1ia1
CANDIDA ALBICANS DIHYDROFOLATE REDUCTASE COMPLEXED WITH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE (NADPH) AND 5-(PHENYLSULFANYL)-2,4-QUINAZOLINEDIAMINE (GW997)
Descriptor:DIHYDROFOLATE REDUCTASE, PHOSPHATE ION, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Whitlow, M., Howard, A.J., Kuyper, L.F.
Deposit date:2001-03-22
Release date:2001-04-11
Last modified:2017-10-04
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:X-ray Crystal Structures of Candida albicans Dihydrofolate Reductase: High Resolution Ternary Complexes in Which the Dihydronicotinamide Moiety of NADPH is Displaced by an inhibitor
J.Med.Chem., 44, 2001
1IA2
  • Download 1ia2
  • View 1ia2
Molmil generated image of 1ia2
CANDIDA ALBICANS DIHYDROFOLATE REDUCTASE COMPLEXED WITH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE (NADPH) AND 5-[(4-METHYLPHENYL)SULFANYL]-2,4-QUINAZOLINEDIAMINE (GW578)
Descriptor:DIHYDROFOLATE REDUCTASE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 5-[(4-METHYLPHENYL)SULFANYL]-2,4-QUINAZOLINEDIAMINE, ...
Authors:Whitlow, M., Howard, A.J., Kuyper, L.F.
Deposit date:2001-03-22
Release date:2001-04-11
Last modified:2017-10-04
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:X-ray Crystal Structures of Candida albicans Dihydrofolate Reductase: High Resolution Ternary Complexes in Which the Dihydronicotinamide Moiety of NADPH is Displaced by an inhibitor
J.Med.Chem., 44, 2001
1IA3
  • Download 1ia3
  • View 1ia3
Molmil generated image of 1ia3
CANDIDA ALBICANS DIHYDROFOLATE REDUCTASE COMPLEX IN WHICH THE DIHYDRONICOTINAMIDE MOIETY OF DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE (NADPH) IS DISPLACED BY 5-[(4-TERT-BUTYLPHENYL)SULFANYL]-2,4-QUINAZOLINEDIAMINE (GW995)
Descriptor:DIHYDROFOLATE REDUCTASE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 5-[4-TERT-BUTYLPHENYLSULFANYL]-2,4-QUINAZOLINEDIAMINE, ...
Authors:Whitlow, M., Howard, A.J., Kuyper, L.F.
Deposit date:2001-03-22
Release date:2001-04-11
Last modified:2017-10-04
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:X-ray Crystal Structures of Candida albicans Dihydrofolate Reductase: High Resolution Ternary Complexes in Which the Dihydronicotinamide Moiety of NADPH is Displaced by an inhibitor
J.Med.Chem., 44, 2001
1IA4
  • Download 1ia4
  • View 1ia4
Molmil generated image of 1ia4
CANDIDA ALBICANS DIHYDROFOLATE REDUCTASE COMPLEX IN WHICH THE DIHYDRONICOTINAMIDE MOIETY OF DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE (NADPH) IS DISPLACED BY 5-{[4-(4-MORPHOLINYL)PHENYL]SULFANYL}-2,4-QUINAZOLINEDIAMIN (GW2021)
Descriptor:DIHYDROFOLATE REDUCTASE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 5-(4-MORPHOLIN-4-YL-PHENYLSULFANYL)-2,4-QUINAZOLINEDIAMINE, ...
Authors:Whitlow, M., Howard, A.J., Kuyper, L.F.
Deposit date:2001-03-22
Release date:2001-04-11
Last modified:2017-10-04
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:X-ray Crystal Structures of Candida albicans Dihydrofolate Reductase: High Resolution Ternary Complexes in Which the Dihydronicotinamide Moiety of NADPH is Displaced by an inhibitor
J.Med.Chem., 44, 2001
1M78
  • Download 1m78
  • View 1m78
Molmil generated image of 1m78
CANDIDA ALBICANS DIHYDROFOLATE REDUCTASE COMPLEXED WITH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE (NADPH) AND 5-CHLORYL-2,4,6-QUINAZOLINETRIAMINE (GW1225)
Descriptor:DIHYDROFOLATE REDUCTASE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 5-CHLORYL-2,4,6-QUINAZOLINETRIAMINE
Authors:Whitlow, M., Howard, A.J., Kuyper, L.F.
Deposit date:2002-07-19
Release date:2003-03-04
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:X-Ray Crystallographic Studies of Candida Albicans Dihydrofolate Reductase. High Resolution Structures of the Holoenzyme and an Inhibited Ternary Complex.
J.Biol.Chem., 272, 1997
1M79
  • Download 1m79
  • View 1m79
Molmil generated image of 1m79
CANDIDA ALBICANS DIHYDROFOLATE REDUCTASE COMPLEXED WITH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE (NADPH) AND 5-(4-METHOXYPHENOXY)-2,4-QUINAZOLINEDIAMINE (GW1466)
Descriptor:dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 5-(4-METHOXYPHENOXY)-2,4-QUINAZOLINEDIAMINE, ...
Authors:Whitlow, M., Howard, A.J., Kuyper, L.F.
Deposit date:2002-07-19
Release date:2003-03-04
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:X-Ray Crystallographic Studies of Candida Albicans Dihydrofolate Reductase. High Resolution Structures of the Holoenzyme and an Inhibited Ternary Complex
J.Biol.Chem., 272, 1997
1M7A
  • Download 1m7a
  • View 1m7a
Molmil generated image of 1m7a
CANDIDA ALBICANS DIHYDROFOLATE REDUCTASE COMPLEXED WITH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE (NADPH) AND 7-[2-METHOXY-1-(METHOXYMETHYL)ETHYL]-7H-PYRROLO[3,2-F] QUINAZOLINE-1,3-DIAMINE (GW557)
Descriptor:DIHYDROFOLATE REDUCTASE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 7-[2-METHOXY-1-(METHOXYMETHYL)ETHYL]-7H-PYRROLO[3,2-F] QUINAZOLINE-1,3-DIAMINE
Authors:Whitlow, M., Howard, A.J., Kuyper, L.F.
Deposit date:2002-07-19
Release date:2003-03-04
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:X-Ray Crystallographic Studies of Candida Albicans Dihydrofolate Reductase. High Resolution Structures of the Holoenzyme and an Inhibited Ternary Complex.
J.Biol.Chem., 272, 1997
1QA0
  • Download 1qa0
  • View 1qa0
Molmil generated image of 1qa0
BOVINE TRYPSIN 2-AMINOBENZIMIDAZOLE COMPLEX
Descriptor:TRYPSIN, CALCIUM ION, 2H-BENZOIMIDAZOL-2-YLAMINE
Authors:Whitlow, M.
Deposit date:1999-04-09
Release date:2000-04-10
Last modified:2017-10-04
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystallographic analysis of potent and selective factor Xa inhibitors complexed to bovine trypsin.
Acta Crystallogr.,Sect.D, 55, 1999
1QB9
  • Download 1qb9
  • View 1qb9
Molmil generated image of 1qb9
BOVINE TRYPSIN 7-[[2-[[1-(1-IMINOETHYL)PIPERIDIN-4-YL]OXY]-9H-CARBOZOL-9-YL] METHYL]NAPHTHALENE-2-CARBOXIMIDAMIDE (ZK-806450) COMPLEX
Descriptor:PROTEIN (TRYPSIN), CALCIUM ION, POTASSIUM ION, ...
Authors:Whitlow, M.
Deposit date:1999-04-30
Release date:2000-04-30
Last modified:2014-03-12
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystallographic analysis of potent and selective factor Xa inhibitors complexed to bovine trypsin.
Acta Crystallogr.,Sect.D, 55, 1999
1AI9
  • Download 1ai9
  • View 1ai9
Molmil generated image of 1ai9
CANDIDA ALBICANS DIHYDROFOLATE REDUCTASE
Descriptor:DIHYDROFOLATE REDUCTASE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Whitlow, M., Howard, A.J., Stewart, D.
Deposit date:1997-05-01
Release date:1997-11-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:X-ray crystallographic studies of Candida albicans dihydrofolate reductase. High resolution structures of the holoenzyme and an inhibited ternary complex.
J.Biol.Chem., 272, 1997
1AOE
  • Download 1aoe
  • View 1aoe
Molmil generated image of 1aoe
CANDIDA ALBICANS DIHYDROFOLATE REDUCTASE COMPLEXED WITH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE (NADPH) AND 1,3-DIAMINO-7-(1-ETHYEPROPYE)-7H-PYRRALO-[3,2-F]QUINAZOLINE (GW345)
Descriptor:DIHYDROFOLATE REDUCTASE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 7-(1-ETHYL-PROPYL)-7H-PYRROLO-[3,2-F]QUINAZOLINE-1,3-DIAMINE
Authors:Whitlow, M., Howard, A.J., Stewart, D.
Deposit date:1997-07-02
Release date:1998-01-07
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:X-ray crystallographic studies of Candida albicans dihydrofolate reductase. High resolution structures of the holoenzyme and an inhibited ternary complex.
J.Biol.Chem., 272, 1997
1FLR
  • Download 1flr
  • View 1flr
Molmil generated image of 1flr
4-4-20 FAB FRAGMENT
Descriptor:4-4-20 (IG*G2A=KAPPA=) FAB FRAGMENT, 2-(6-HYDROXY-3-OXO-3H-XANTHEN-9-YL)-BENZOIC ACID
Authors:Whitlow, M.
Deposit date:1995-01-19
Release date:1995-09-15
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:1.85 A structure of anti-fluorescein 4-4-20 Fab.
Protein Eng., 8, 1995
1XIS
  • Download 1xis
  • View 1xis
Molmil generated image of 1xis
A METAL-MEDIATED HYDRIDE SHIFT MECHANISM FOR XYLOSE ISOMERASE BASED ON THE 1.6 ANGSTROMS STREPTOMYCES RUBIGINOSUS STRUCTURES WITH XYLITOL AND D-XYLOSE
Descriptor:XYLOSE ISOMERASE, MANGANESE (II) ION
Authors:Whitlow, M., Howard, A.J.
Deposit date:1991-03-25
Release date:1992-07-15
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:A metal-mediated hydride shift mechanism for xylose isomerase based on the 1.6 A Streptomyces rubiginosus structures with xylitol and D-xylose.
Proteins, 9, 1991
2XIS
  • Download 2xis
  • View 2xis
Molmil generated image of 2xis
A METAL-MEDIATED HYDRIDE SHIFT MECHANISM FOR XYLOSE ISOMERASE BASED ON THE 1.6 ANGSTROMS STREPTOMYCES RUBIGINOSUS STRUCTURES WITH XYLITOL AND D-XYLOSE
Descriptor:XYLOSE ISOMERASE, D-XYLITOL, MAGNESIUM ION
Authors:Whitlow, M., Howard, A.J.
Deposit date:1991-03-25
Release date:1992-07-15
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:A metal-mediated hydride shift mechanism for xylose isomerase based on the 1.6 A Streptomyces rubiginosus structures with xylitol and D-xylose.
Proteins, 9, 1991
3XIS
  • Download 3xis
  • View 3xis
Molmil generated image of 3xis
A METAL-MEDIATED HYDRIDE SHIFT MECHANISM FOR XYLOSE ISOMERASE BASED ON THE 1.6 ANGSTROMS STREPTOMYCES RUBIGINOSUS STRUCTURES WITH XYLITOL AND D-XYLOSE
Descriptor:XYLOSE ISOMERASE, XYLOPYRANOSE, D-XYLOSE (LINEAR FORM), ...
Authors:Whitlow, M., Howard, A.J.
Deposit date:1991-03-25
Release date:1992-07-15
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:A metal-mediated hydride shift mechanism for xylose isomerase based on the 1.6 A Streptomyces rubiginosus structures with xylitol and D-xylose.
Proteins, 9, 1991
4XIS
  • Download 4xis
  • View 4xis
Molmil generated image of 4xis
A METAL-MEDIATED HYDRIDE SHIFT MECHANISM FOR XYLOSE ISOMERASE BASED ON THE 1.6 ANGSTROMS STREPTOMYCES RUBIGINOSUS STRUCTURES WITH XYLITOL AND D-XYLOSE
Descriptor:XYLOSE ISOMERASE, D-XYLOSE (LINEAR FORM), XYLOPYRANOSE, ...
Authors:Whitlow, M., Howard, A.J.
Deposit date:1991-03-25
Release date:1992-07-15
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:A metal-mediated hydride shift mechanism for xylose isomerase based on the 1.6 A Streptomyces rubiginosus structures with xylitol and D-xylose.
Proteins, 9, 1991
2PE0
  • Download 2pe0
  • View 2pe0
Molmil generated image of 2pe0
CRYSTAL STRUCTURE OF HUMAN PHOSPHOINOSITIDE-DEPENDENT PROTEIN KINASE 1 (PDK1) 5-HYDROXY-3-[1-(1H-PYRROL-2-YL)-ETH-(Z)-YLIDENE]-1,3-DIHYDRO-INDOL-2-ONE COMPLEX
Descriptor:3-phosphoinositide-dependent protein kinase 1, SULFATE ION, 5-HYDROXY-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-INDOL-2-ONE, ...
Authors:Whitlow, M., Adler, M.
Deposit date:2007-04-01
Release date:2007-06-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Indolinone based phosphoinositide-dependent kinase-1 (PDK1) inhibitors. Part 1: Design, synthesis and biological activity.
Bioorg.Med.Chem.Lett., 17, 2007
2PE1
  • Download 2pe1
  • View 2pe1
Molmil generated image of 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:3-phosphoinositide-dependent protein kinase 1, SULFATE ION, 1-{2-OXO-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-INDOL-5-YL}UREA, ...
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
2PE2
  • Download 2pe2
  • View 2pe2
Molmil generated image of 2pe2
CRYSTAL STRUCTURE OF HUMAN PHOSPHOINOSITIDE-DEPENDENT PROTEIN KINASE 1 (PDK1) 3-{5-[2-OXO-5-UREIDO-1,2-DIHYDRO-INDOL-(3Z)-YLIDENEMETHYL]-1H-PYRROL-3-YL}-N-(2-PIPERIDIN-1-YL-ETHYL)-BENZAMIDE COMPLEX
Descriptor:3-phosphoinositide-dependent protein kinase 1, SULFATE ION, 3-[5-({5-[(AMINOCARBONYL)AMINO]-2-OXO-2H-INDOL-3-YL}METHYL)-1H-PYRROL-3-YL]-N-(2-PIPERIDIN-1-YLETHYL)BENZAMIDE, ...
Authors:Whitlow, M., Adler, M.
Deposit date:2007-04-01
Release date:2007-06-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.13 Å)
Cite:Indolinone based phosphoinositide-dependent kinase-1 (PDK1) inhibitors. Part 2: Optimization of BX-517.
Bioorg.Med.Chem.Lett., 17, 2007
1S01
  • Download 1s01
  • View 1s01
Molmil generated image of 1s01
LARGE INCREASES IN GENERAL STABILITY FOR SUBTILISIN BPN(PRIME) THROUGH INCREMENTAL CHANGES IN THE FREE ENERGY OF UNFOLDING
Descriptor:Subtilisin BPN', CALCIUM ION, ISOPROPYL ALCOHOL
Authors:Whitlow, M., Howard, A.J., Wood, J.F.
Deposit date:1989-08-21
Release date:1990-10-15
Last modified:2018-02-14
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Large increases in general stability for subtilisin BPN' through incremental changes in the free energy of unfolding.
Biochemistry, 28, 1989
1AK9
  • Download 1ak9
  • View 1ak9
Molmil generated image of 1ak9
SUBTILISIN MUTANT 8321
Descriptor:SUBTILISIN 8321, CALCIUM ION, SODIUM ION, ...
Authors:Whitlow, M., Howard, A.J., Wood, J.F.
Deposit date:1997-05-30
Release date:1997-11-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Large increases in general stability for subtilisin BPN' through incremental changes in the free energy of unfolding.
Biochemistry, 28, 1989