Author results

1MUI
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CRYSTAL STRUCTURE OF HIV-1 PROTEASE COMPLEXED WITH LOPINAVIR.
Descriptor:protease, N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE
Authors:Stoll, V., Qin, W., Stewart, K.D., Jakob, C., Park, C., Walter, K., Simmer, R.L., Helfrich, R., Bussiere, D., Kao, J., Kempf, D., Sham, H.L., Norbeck, D.W.
Deposit date:2002-09-23
Release date:2002-10-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:X-ray Crystallographic Structure of ABT-378 (Lopinavir) Bound to HIV-1 Protease
BIOORG.MED.CHEM., 10, 2002
1QAM
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THE STRUCTURE OF THE RRNA METHYLTRANSFERASE ERMC': IMPLICATIONS FOR THE REACTION MECHANISM
Descriptor:ERMC' METHYLTRANSFERASE, ACETATE ION
Authors:Schluckebier, G., Zhong, P., Stewart, K.D., Kavanaugh, T.J., Abad-Zapatero, C.
Deposit date:1999-03-25
Release date:2000-03-29
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:The 2.2 A structure of the rRNA methyltransferase ErmC' and its complexes with cofactor and cofactor analogs: implications for the reaction mechanism.
J.Mol.Biol., 289, 1999
1QAN
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THE STRUCTURE OF THE RRNA METHYLTRANSFERASE ERMC': IMPLICATIONS FOR THE REACTION MECHANISM
Descriptor:ERMC' METHYLTRANSFERASE, ACETATE ION, S-ADENOSYL-L-HOMOCYSTEINE
Authors:Schluckebier, G., Zhong, P., Stewart, K.D., Kavanaugh, T.J., Abad-Zapatero, C.
Deposit date:1999-03-26
Release date:2000-03-29
Last modified:2017-10-04
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:The 2.2 A structure of the rRNA methyltransferase ErmC' and its complexes with cofactor and cofactor analogs: implications for the reaction mechanism.
J.Mol.Biol., 289, 1999
1QAO
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THE STRUCTURE OF THE RRNA METHYLTRANSFERASE ERMC': IMPLICATIONS FOR THE REACTION MECHANISM
Descriptor:ERMC' METHYLTRANSFERASE, S-ADENOSYLMETHIONINE
Authors:Schluckebier, G., Zhong, P., Stewart, K.D., Kavanaugh, T.J., Abad-Zapatero, C.
Deposit date:1999-03-26
Release date:2000-03-29
Last modified:2017-10-04
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:The 2.2 A structure of the rRNA methyltransferase ErmC' and its complexes with cofactor and cofactor analogs: implications for the reaction mechanism.
J.Mol.Biol., 289, 1999
1QAQ
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THE STRUCTURE OF THE RRNA METHYLTRANSFERASE ERMC': IMPLICATIONS FOR THE REACTION MECHANISM
Descriptor:ERMC' RRNA METHYLTRANSFERASE, SINEFUNGIN
Authors:Schluckebier, G., Zhong, P., Stewart, K.D., Kavanaugh, T.J., Abad-Zapatero, C.
Deposit date:1999-03-28
Release date:2000-03-29
Last modified:2017-10-04
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:The 2.2 A structure of the rRNA methyltransferase ErmC' and its complexes with cofactor and cofactor analogs: implications for the reaction mechanism.
J.Mol.Biol., 289, 1999
1XOE
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N9 TERN INFLUENZA NEURAMINIDASE COMPLEXED WITH (2R,4R,5R)-5-(1-ACETYLAMINO-3-METHYL-BUTYL-PYRROLIDINE-2, 4-DICAROBYXYLIC ACID 4-METHYL ESTERDASE COMPLEXED WITH
Descriptor:Neuraminidase, N-ACETYL-D-GLUCOSAMINE, BETA-D-MANNOSE, ...
Authors:Wang, G.T., Wang, S., Gentles, R., Sowin, T., Maring, C.J., Kempf, D.J., Kati, W.M., Stoll, V., Stewart, K.D., Laver, G.
Deposit date:2004-10-06
Release date:2005-01-11
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Design, synthesis, and structural analysis of inhibitors of influenza neuraminidase containing a 2,3-disubstituted tetrahydrofuran-5-carboxylic acid core.
Bioorg.Med.Chem.Lett., 15, 2005
1XOG
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N9 TERN INFLUENZA NEURAMINIDASE COMPLEXED WITH A 2,5-DISUBSTITUTED TETRAHYDROFURAN-5-CARBOXYLIC ACID
Descriptor:Neuraminidase, N-ACETYL-D-GLUCOSAMINE, BETA-D-MANNOSE, ...
Authors:Wang, G.T., Wang, S., Gentles, R., Sowin, T., Maring, C.J., Kempf, D.J., Kati, W.M., Stoll, V., Stewart, K.D., Laver, G.
Deposit date:2004-10-06
Release date:2005-01-11
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Design, synthesis, and structural analysis of inhibitors of influenza neuraminidase containing a 2,3-disubstituted tetrahydrofuran-5-carboxylic acid core.
Bioorg.Med.Chem.Lett., 15, 2005
2A4F
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SYNTHESIS AND ACTIVITY OF N-AXYL AZACYCLIC UREA HIV-1 PROTEASE INHIBITORS WITH HIGH POTENCY AGAINST MULTIPLE DRUG RESISTANT VIRAL STRAINS.
Descriptor:Pol polyprotein, (5R,6R)-5-BENZYL-6-HYDROXY-2,4-BIS(4-HYDROXY-3-METHOXYBENZYL)-1-[3-(4-HYDROXYPHENYL)PROPANOYL]-1,2,4-TRIAZEPAN-3-ONE
Authors:Zhao, C., Sham, H., Sun, M., Lin, S., Stoll, V., Stewart, K.D., Mo, H., Vasavanonda, S., Saldivar, A., McDonald, E.
Deposit date:2005-06-28
Release date:2005-09-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Synthesis and activity of N-acyl azacyclic urea HIV-1 protease inhibitors with high potency against multiple drug resistant viral strains
Bioorg.Med.Chem.Lett., 15, 2005
2I3Z
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RAT DPP-IV WITH XANTHINE MIMETIC INHIBITOR #7
Descriptor:Dipeptidyl peptidase 4 (Dipeptidyl peptidase IV) (DPP IV), 2-[(3S)-3-AMINOPIPERIDIN-1-YL]-1-(2-CYANOBENZYL)-5-METHYL-4,6-DIOXO-3,4,5,6-TETRAHYDROPYRROLO[3,4-D]IMIDAZOL-1-IUM
Authors:Kurukulasuriya, R., Rohde, J.J., Szczepankiewicz, B.G., Basha, F., Lai, C., Winn, M., Stewart, K.D., Longenecker, K.L., Lubben, T.W., Ballaron, S.J., Sham, H.L., VonGeldern, T.W.
Deposit date:2006-08-21
Release date:2006-12-12
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Xanthine mimetics as potent dipeptidyl peptidase IV inhibitors.
Bioorg.Med.Chem.Lett., 16, 2006
2OQI
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HUMAN DIPEPTIDYL PEPTIDASE IV (DPP4) WITH PIPERIDINONE-CONSTRAINED PHENETHYLAMINE
Descriptor:Dipeptidyl peptidase 4 (Dipeptidyl peptidase IV) (DPP IV) (T-cell activation antigen CD26) (TP103) (Adenosine deaminase complexing protein 2) (ADABP), (4R,5R)-5-AMINO-1-[2-(1,3-BENZODIOXOL-5-YL)ETHYL]-4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-2-ONE
Authors:Pei, Z., Li, X., von Geldern, T.W., Longenecker, K.L., Pireh, D., Stewart, K.D., Backes, B.J., Lai, C., Lubben, T.H., Ballaron, S.J., Beno, D.W., Kempf-Grote, A.J., Sham, H.L., Trevillyan, J.M.
Deposit date:2007-01-31
Release date:2007-04-03
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Discovery and Structure-Activity Relationships of Piperidinone- and Piperidine-Constrained Phenethylamines as Novel, Potent, and Selective Dipeptidyl Peptidase IV Inhibitors.
J.Med.Chem., 50, 2007
2OQV
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HUMAN DIPEPTIDYL PEPTIDASE IV (DPP4) WITH PIPERIDINE-CONSTRAINED PHENETHYLAMINE
Descriptor:Dipeptidyl peptidase 4 (Dipeptidyl peptidase IV) (DPP IV), (3R,4R)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-3-AMINE
Authors:Pei, Z., Li, X., von Geldern, T.W., Longenecker, K.L., Pireh, D., Stewart, K.D.
Deposit date:2007-02-01
Release date:2007-04-24
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Discovery and Structure-Activity Relationships of Piperidinone- and Piperidine-Constrained Phenethylamines as Novel, Potent, and Selective Dipeptidyl Peptidase IV Inhibitors.
J.Med.Chem., 50, 2007
4IQ6
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GSK-3BETA WITH INHIBITOR 6-CHLORO-N-CYCLOHEXYL-4-(1H-PYRROLO[2,3-B]PYRIDIN-3-YL)PYRIDIN-2-AMINE
Descriptor:Glycogen synthase kinase-3 beta, 6-chloro-N-cyclohexyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
Authors:Tong, Y., Stewart, K.D., Florjancic, A.S., Harlan, J.E., Merta, P.J., Przytulinska, M., Soni, N., Swinger, K.S., Zhu, H., Johnson, E.F., Shoemaker, A.R., Penning, T.D.
Deposit date:2013-01-10
Release date:2013-04-24
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (3.12 Å)
Cite:Azaindole-Based Inhibitors of Cdc7 Kinase: Impact of the Pre-DFG Residue, Val 195.
ACS Med Chem Lett, 4, 2013
2KP8
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LIGAND BOUND TO A MODEL PEPTIDE THAT MIMICS THE OPEN FUSOGENIC FORM
Descriptor:Model peptide, 5-{[(4'-methoxybiphenyl-4-yl)methyl][(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}benzene-1,2,4-tricarboxylic acid
Authors:Olejniczak, E.T.
Deposit date:2009-10-09
Release date:2010-01-19
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:Non-peptide entry inhibitors of HIV-1 that target the gp41 coiled coil pocket.
Bioorg.Med.Chem.Lett., 2009
2OAG
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CRYSTAL STRUCTURE OF HUMAN DIPEPTIDYL PEPTIDASE IV (DPPIV) WITH PYRROLIDINE-CONSTRAINED PHENETHYLAMINE 29G
Descriptor:Dipeptidyl peptidase 4, (3R,4S)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE
Authors:Backes, B.J., Longenecker, K.L., Hamilton, G.L., Stewart, K.D., Lai, C., Kopecka, H.
Deposit date:2006-12-15
Release date:2007-09-11
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Pyrrolidine-constrained phenethylamines: The design of potent, selective, and pharmacologically efficacious dipeptidyl peptidase IV (DPP4) inhibitors from a lead-like screening hit.
Bioorg.Med.Chem.Lett., 17, 2007
1PRO
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HIV-1 PROTEASE DIMER COMPLEXED WITH A-98881
Descriptor:HIV-1 PROTEASE, (5R,6R)-2,4-BIS-(4-HYDROXY-3-METHOXYBENZYL)-1,5-DIBENZYL-3-OXO-6-HYDROXY-1,2,4-TRIAZACYCLOHEPTANE
Authors:Park, C.H., Kong, X.P., Dealwis, C.G.
Deposit date:1995-07-18
Release date:1996-08-17
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:A novel, picomolar inhibitor of human immunodeficiency virus type 1 protease.
J.Med.Chem., 39, 1996
2E9N
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STRUCTURE OF H-CHK1 COMPLEXED WITH A767085
Descriptor:Serine/threonine-protein kinase Chk1, 3-(4'-HYDROXYBIPHENYL-4-YL)-N-(4-HYDROXYCYCLOHEXYL)-1,4-DIHYDROINDENO[1,2-C]PYRAZOLE-6-CARBOXAMIDE
Authors:Park, C.
Deposit date:2007-01-26
Release date:2008-01-29
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery of 1,4-dihydroindeno[1,2-c]pyrazoles as a novel class of potent and selective checkpoint kinase 1 inhibitors.
Bioorg.Med.Chem., 15, 2007
2E9O
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STRUCTURE OF H-CHK1 COMPLEXED WITH AA582939
Descriptor:Serine/threonine-protein kinase Chk1, 4-(6-{[(4-METHYLCYCLOHEXYL)AMINO]METHYL}-1,4-DIHYDROINDENO[1,2-C]PYRAZOL-3-YL)BENZOIC ACID
Authors:Park, C.
Deposit date:2007-01-26
Release date:2008-01-29
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Discovery of 1,4-dihydroindeno[1,2-c]pyrazoles as a novel class of potent and selective checkpoint kinase 1 inhibitors.
Bioorg.Med.Chem., 15, 2007
2E9P
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STRUCTURE OF H-CHK1 COMPLEXED WITH A771129
Descriptor:Serine/threonine-protein kinase Chk1, 1-(5-CHLORO-2-METHOXYPHENYL)-3-{6-[2-(DIMETHYLAMINO)-1-METHYLETHOXY]PYRAZIN-2-YL}UREA
Authors:Park, C.
Deposit date:2007-01-26
Release date:2008-01-29
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structure-Based Design, Synthesis and Biological Evaluation of Potent and Selective Macrocyclic Chk1 Inhibitors
To be Published
2E9U
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STRUCTURE OF H-CHK1 COMPLEXED WITH A780125
Descriptor:Serine/threonine-protein kinase Chk1, 18-CHLORO-11,12,13,14-TETRAHYDRO-1H,10H-8,4-(AZENO)-9,15,1,3,6-BENZODIOXATRIAZACYCLOHEPTADECIN-2-ONE
Authors:Park, C.
Deposit date:2007-01-27
Release date:2008-01-29
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-Based Design, Synthesis and Biological Evaluation of Potent Selective Macrocyclic Chk1 Inhibitors
To be Published
2E9V
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STRUCTURE OF H-CHK1 COMPLEXED WITH A859017
Descriptor:Serine/threonine-protein kinase Chk1, 18-CHLORO-2-OXO-17-[(PYRIDIN-4-YLMETHYL)AMINO]-2,3,11,12,13,14-HEXAHYDRO-1H,10H-4,8-(AZENO)-9,15,1,3,6-BENZODIOXATRIAZACYCLOHEPTADECINE-7-CARBONITRILE
Authors:Park, C.
Deposit date:2007-01-27
Release date:2008-01-29
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-Based Design, Synthesis and Biological Evaluation of Potent Selective Macrocyclic Chk1 Inhibitors
To be Published
2GBC
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NATIVE DPP-IV (CD26) FROM RAT
Descriptor:Dipeptidyl peptidase 4, N-ACETYL-D-GLUCOSAMINE, 2-(ACETYLAMINO)-2-DEOXY-A-D-GLUCOPYRANOSE
Authors:Longenecker, K.L., Jakob, C.G., Fry, E.H., Wilk, S.
Deposit date:2006-03-10
Release date:2006-07-04
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Crystal Structures of DPP-IV (CD26) from Rat Kidney Exhibit Flexible Accommodation of Peptidase-Selective Inhibitors.
Biochemistry, 45, 2006
2GBF
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RAT DPP-IV WITH ALKYNYL CYANOPYRROLIDINE #1
Descriptor:Dipeptidyl peptidase 4, (1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE
Authors:Longenecker, K.L., Jakob, C.G., Fry, E.H., Wilk, S.
Deposit date:2006-03-10
Release date:2006-07-04
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Crystal Structures of DPP-IV (CD26) from Rat Kidney Exhibit Flexible Accommodation of Peptidase-Selective Inhibitors.
Biochemistry, 45, 2006
2GBG
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RAT DPP-IV WITH ALKYNYL CYANOPYRROLIDINE #2
Descriptor:Dipeptidyl peptidase 4, SULFATE ION, (1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-PROP-1-YN-1-YLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE
Authors:Longenecker, K.L., Jakob, C.G., Fry, E.H., Wilk, S.
Deposit date:2006-03-10
Release date:2006-07-04
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (3 Å)
Cite:Crystal Structures of DPP-IV (CD26) from Rat Kidney Exhibit Flexible Accommodation of Peptidase-Selective Inhibitors.
Biochemistry, 45, 2006
2GBI
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RAT DPP-IV WITH XANTHINE INHIBITOR 4
Descriptor:Dipeptidyl peptidase 4, 2-({8-[(3R)-3-AMINOPIPERIDIN-1-YL]-1,3-DIMETHYL-2,6-DIOXO-1,2,3,6-TETRAHYDRO-7H-PURIN-7-YL}METHYL)BENZONITRILE
Authors:Longenecker, K.L., Jakob, C.G., Fry, E.H., Wilk, S.
Deposit date:2006-03-10
Release date:2006-07-04
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:Crystal Structures of DPP-IV (CD26) from Rat Kidney Exhibit Flexible Accommodation of Peptidase-Selective Inhibitors.
Biochemistry, 45, 2006
2I03
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CRYSTAL STRUCTURE OF HUMAN DIPEPTIDYL PEPTIDASE 4 (DPP IV) WITH POTENT ALKYNYL CYANOPYRROLIDINE (ABT-279)
Descriptor:Dipeptidyl peptidase 4, 2-[4-({2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN-1-YL]-2-OXOETHYL}AMINO)-4-METHYLPIPERIDIN-1-YL]ISONICOTINIC ACID
Authors:Longenecker, K.L., Madar, D.J.
Deposit date:2006-08-09
Release date:2006-12-12
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery of 2-[4-{{2-(2S,5R)-2-cyano-5-ethynyl-1-pyrrolidinyl]-2-oxoethyl]amino]- 4-methyl-1-piperidinyl]-4-pyridinecarboxylic acid (ABT-279): a very potent, selective, effective, and well-tolerated inhibitor of dipeptidyl peptidase-IV, useful for the treatment of diabetes.
J.Med.Chem., 49, 2006
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