Author results

2AM1
  • Download 2am1
  • View 2am1
Molmil generated image of 2am1
SP PROTEIN LIGAND 1
Descriptor:UDP-N-acetylmuramoylalanine-D-glutamyl-lysine-D-alanyl-D-alanine ligase, MurF protein, 2,4-DICHLORO-N-(3-CYANO-4,5,6,7-TETRAHYDRO-BENZOTHIOPHEN-2YL)-5-(MORPHOLINE-4-SULFONYL)-BENZAMIDE, ...
Authors:Longenecker, K.L., Stamper, G.F., Hajduk, P.J., Fry, E.H., Jakob, C.G., Harlan, J.E., Edalji, R., Bartley, D.M., Walter, K.A., Solomon, L.R.
Deposit date:2005-08-08
Release date:2006-01-24
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure of MurF from Streptococcus pneumoniae co-crystallized with a small molecule inhibitor exhibits interdomain closure
Protein Sci., 14, 2005
2AM2
  • Download 2am2
  • View 2am2
Molmil generated image of 2am2
SP PROTEIN LIGAND 2
Descriptor:UDP-N-acetylmuramoylalanine-D-glutamyl-lysine-D-alanyl-D-alanine ligase, MurF protein, 2-CHLORO-N-(3-CYANO-5,6-DIHYDRO-4H-CYCLOPENTA[B]THIOPHEN-2-YL)-5-DIETHYLSULFAMOYL-BENZAMIDE
Authors:Longenecker, K.L., Stamper, G.F., Hajduk, P.J., Fry, E.H., Jakob, C.G., Harlan, J.E., Edalji, R., Bartley, D.M., Walter, K.A., Solomon, L.R.
Deposit date:2005-08-08
Release date:2006-01-24
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structure of MurF from Streptococcus pneumoniae co-crystallized with a small molecule inhibitor exhibits interdomain closure
Protein Sci., 14, 2005
2G5P
  • Download 2g5p
  • View 2g5p
Molmil generated image of 2g5p
CRYSTAL STRUCTURE OF HUMAN DIPEPTIDYL PEPTIDASE IV (DPPIV) COMPLEXED WITH CYANOPYRROLIDINE (C5-PRO-PRO) INHIBITOR 21AC
Descriptor:Dipeptidyl peptidase 4, 4-{[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHOXY}-3-TERT-BUTYLBENZOIC ACID
Authors:Longenecker, K.L., Fry, E.H., Lake, M.R., Solomon, L.R., Pei, Z., Li, X.
Deposit date:2006-02-23
Release date:2006-07-04
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery, structure-activity relationship, and pharmacological evaluation of (5-substituted-pyrrolidinyl-2-carbonyl)-2-cyanopyrrolidines as potent dipeptidyl peptidase IV inhibitors.
J.Med.Chem., 49, 2006
2G5T
  • Download 2g5t
  • View 2g5t
Molmil generated image of 2g5t
CRYSTAL STRUCTURE OF HUMAN DIPEPTIDYL PEPTIDASE IV (DPPIV) COMPLEXED WITH CYANOPYRROLIDINE (C5-PRO-PRO) INHIBITOR 21AG
Descriptor:Dipeptidyl peptidase 4, 3-{[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHOXY}-4-CHLOROBENZOIC ACID
Authors:Longenecker, K.L., Fry, E.H., Lake, M.R., Solomon, L.R., Pei, Z., Li, X.
Deposit date:2006-02-23
Release date:2006-07-04
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery, structure-activity relationship, and pharmacological evaluation of (5-substituted-pyrrolidinyl-2-carbonyl)-2-cyanopyrrolidines as potent dipeptidyl peptidase IV inhibitors.
J.Med.Chem., 49, 2006
2G63
  • Download 2g63
  • View 2g63
Molmil generated image of 2g63
CRYSTAL STRUCTURE OF HUMAN DIPEPTIDYL PEPTIDASE IV (DPPIV) COMPLEXED WITH CYANOPYRROLIDINE (C5-PRO-PRO) INHIBITOR 24B
Descriptor:Dipeptidyl peptidase 4, METHYL 4-{[({[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHYL}AMINO)CARBONYL]AMINO}BENZOATE
Authors:Longenecker, K.L., Fry, E.H., Lake, M.R., Solomon, L.R., Pei, Z., Li, X.
Deposit date:2006-02-24
Release date:2006-07-04
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery, structure-activity relationship, and pharmacological evaluation of (5-substituted-pyrrolidinyl-2-carbonyl)-2-cyanopyrrolidines as potent dipeptidyl peptidase IV inhibitors.
J.Med.Chem., 49, 2006
2GBC
  • Download 2gbc
  • View 2gbc
Molmil generated image of 2gbc
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
  • Download 2gbf
  • View 2gbf
Molmil generated image of 2gbf
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
  • Download 2gbg
  • View 2gbg
Molmil generated image of 2gbg
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
  • Download 2gbi
  • View 2gbi
Molmil generated image of 2gbi
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
3E8U
  • Download 3e8u
  • View 3e8u
Molmil generated image of 3e8u
CRYSTAL STRUCTURE AND THERMODYNAMIC ANALYSIS OF DIAGNOSTIC FAB 106.3 COMPLEXED WITH BNP 5-13 (C10A) REVEAL BASIS OF SELECTIVE MOLECULAR RECOGNITION
Descriptor:Fab 106.3 heavy chain, Fab 106.3 light chain, BNP peptide epitope
Authors:Longenecker, K.L., Ruan, Q., Fry, E.H., Saldana, S.S., Brophy, S.E., Richardson, P.L., Tetin, S.Y.
Deposit date:2008-08-20
Release date:2009-07-07
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal structure and thermodynamic analysis of diagnostic mAb 106.3 complexed with BNP 5-13 (C10A).
Proteins, 76, 2009
2H96
  • Download 2h96
  • View 2h96
Molmil generated image of 2h96
DISCOVERY OF POTENT, HIGHLY SELECTIVE, AND ORALLY BIOAVAILABLE PYRIDINE CARBOXAMIDE C-JUN NH2-TERMINAL KINASE INHIBITORS
Descriptor:Mitogen-activated protein kinase 8, C-jun-amino-terminal kinase-interacting protein 1, SULFATE ION, ...
Authors:Abad-Zapatero, C.
Deposit date:2006-06-09
Release date:2006-07-25
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3 Å)
Cite:Discovery of potent, highly selective, and orally bioavailable pyridine carboxamide c-Jun NH2-terminal kinase inhibitors.
J.Med.Chem., 49, 2006
2FHY
  • Download 2fhy
  • View 2fhy
Molmil generated image of 2fhy
STRUCTURE OF HUMAN LIVER FPBASE COMPLEXED WITH A NOVEL BENZOXAZOLE AS ALLOSTERIC INHIBITOR
Descriptor:Fructose-1,6-bisphosphatase 1, MAGNESIUM ION, 2,5-DICHLORO-N-(5-CHLORO-1,3-BENZOXAZOL-2-YL)BENZENESULFONAMIDE
Authors:Abad-Zapatero, C.
Deposit date:2005-12-27
Release date:2006-02-21
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:Benzoxazole benzenesulfonamides are novel allosteric inhibitors of fructose-1,6-bisphosphatase with a distinct binding mode.
Bioorg.Med.Chem.Lett., 16, 2006
2FIE
  • Download 2fie
  • View 2fie
Molmil generated image of 2fie
STRUCTURE OF HUMAN LIVER FBPASE COMPLEXED WITH POTENT BENZOXAZOLE ALLOSTERIC INHIBITORS
Descriptor:Fructose-1,6-bisphosphatase 1, 2,5-DICHLORO-N-[5-METHOXY-7-(6-METHOXYPYRIDIN-3-YL)-1,3-BENZOXAZOL-2-YL]BENZENESULFONAMIDE
Authors:Abad-Zapatero, C.
Deposit date:2005-12-29
Release date:2006-02-21
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.81 Å)
Cite:Benzoxazole benzenesulfonamides as allosteric inhibitors of fructose-1,6-bisphosphatase.
Bioorg.Med.Chem.Lett., 16, 2006
2FIX
  • Download 2fix
  • View 2fix
Molmil generated image of 2fix
STRUCTURE OF HUMAN LIVER FBPASE COMPLEXED WITH POTENT BENZOXAZOLE ALLOSTERIC INHIBITIORS
Descriptor:Fructose-1,6-bisphosphatase 1, N-[7-(3-AMINOPHENYL)-5-METHOXY-1,3-BENZOXAZOL-2-YL]-2,5-DICHLOROBENZENESULFONAMIDE
Authors:Abad-Zapatero, C.
Deposit date:2005-12-30
Release date:2006-02-21
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:Benzoxazole benzenesulfonamides as allosteric inhibitors of fructose-1,6-bisphosphatase.
Bioorg.Med.Chem.Lett., 16, 2006
2GMX
  • Download 2gmx
  • View 2gmx
Molmil generated image of 2gmx
SELECTIVE AMINOPYRIDINE-BASED C-JUN N-TERMINAL KINASE INHIBITORS WITH CELLULAR ACTIVITY
Descriptor:Mitogen-activated protein kinase 8, C-jun-amino-terminal kinase-interacting protein 1, SULFATE ION, ...
Authors:Abad-Zapatero, C.
Deposit date:2006-04-07
Release date:2006-06-06
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:Aminopyridine-Based c-Jun N-Terminal Kinase Inhibitors with Cellular Activity and Minimal Cross-Kinase Activity.
J.Med.Chem., 49, 2006
2NO3
  • Download 2no3
  • View 2no3
Molmil generated image of 2no3
NOVEL 4-ANILINOPYRIMIDINES AS POTENT JNK1 INHIBITORS
Descriptor:Mitogen-activated protein kinase 8, C-JUN-AMINO-TERMINAL KINASE-INTERACTING protein 1, SULFATE ION, ...
Authors:Abad-Zapatero, C.
Deposit date:2006-10-24
Release date:2007-04-17
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Discovery of a new class of 4-anilinopyrimidines as potent c-Jun N-terminal kinase inhibitors: Synthesis and SAR studies.
Bioorg.Med.Chem.Lett., 17, 2007
2G01
  • Download 2g01
  • View 2g01
Molmil generated image of 2g01
PYRAZOLOQUINOLONES AS NOVEL, SELECTIVE JNK1 INHIBITORS
Descriptor:Mitogen-activated protein kinase 8, C-jun-amino-terminal kinase-interacting protein 1, SULFATE ION, ...
Authors:Abad-Zapatero, C.
Deposit date:2006-02-10
Release date:2006-04-18
Last modified:2018-03-14
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:Synthesis and SAR of 1,9-dihydro-9-hydroxypyrazolo[3,4-b]quinolin-4-ones as novel, selective c-Jun N-terminal kinase inhibitors.
Bioorg.Med.Chem.Lett., 16, 2006
3GJW
  • Download 3gjw
  • View 3gjw
Molmil generated image of 3gjw
PARP COMPLEXED WITH A968427
Descriptor:Poly [ADP-ribose] polymerase 1, 7-(pyrrolidin-1-ylmethyl)pyrrolo[1,2-a]quinoxalin-4(5H)-one
Authors:Park, C.H.
Deposit date:2009-03-09
Release date:2010-03-09
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Synthesis and SAR of novel tricyclic quinoxalinone inhibitors of poly(ADP-ribose)polymerase-1 (PARP-1)
Bioorg.Med.Chem.Lett., 19, 2009
3L3M
  • Download 3l3m
  • View 3l3m
Molmil generated image of 3l3m
PARP COMPLEXED WITH A927929
Descriptor:Poly [ADP-ribose] polymerase 1, 2-{2-fluoro-4-[(2S)-piperidin-2-yl]phenyl}-1H-benzimidazole-7-carboxamide
Authors:Park, C.H.
Deposit date:2009-12-17
Release date:2010-06-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Optimization of phenyl-substituted benzimidazole carboxamide poly(ADP-ribose) polymerase inhibitors: identification of (S)-2-(2-fluoro-4-(pyrrolidin-2-yl)phenyl)-1H-benzimidazole-4-carboxamide (A-966492), a highly potent and efficacious inhibitor.
J.Med.Chem., 53, 2010
3NEW
  • Download 3new
  • View 3new
Molmil generated image of 3new
P38-ALPHA COMPLEXED WITH COMPOUND 10
Descriptor:Mitogen-activated protein kinase 14, 4-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one
Authors:Goedken, E.R., Comess, K.M., Sun, C., Argiriadi, M., Jia, Y., Quinn, C.M., Banach, D.L., Marcotte, D., Borhani, D.
Deposit date:2010-06-09
Release date:2010-12-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.51 Å)
Cite:Discovery and Characterization of Non-ATP Site Inhibitors of the Mitogen Activated Protein (MAP) Kinases.
Acs Chem.Biol., 6, 2011
3O17
  • Download 3o17
  • View 3o17
Molmil generated image of 3o17
CRYSTAL STRUCTURE OF JNK1-ALPHA1 ISOFORM
Descriptor:Mitogen-activated protein kinase 8, C-Jun-amino-terminal kinase-interacting protein 1, JIP1, ...
Authors:Abad-Zapatero, C.
Deposit date:2010-07-20
Release date:2011-01-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3 Å)
Cite:Crystal Structure of JNK1-alpha1 isoform
TO BE PUBLISHED
3O2M
  • Download 3o2m
  • View 3o2m
Molmil generated image of 3o2m
CRYSTAL STRUCTURE OF JNK1-ALPHA1 ISOFORM COMPLEX WITH A BIARYL TETRAZOL (A-82118)
Descriptor:Mitogen-activated protein kinase 8, C-Jun-amino-terminal kinase-interacting protein 1, JIP1, ...
Authors:Abad-Zapatero, C.
Deposit date:2010-07-22
Release date:2011-01-12
Last modified:2011-09-14
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Discovery and characterization of non-ATP site inhibitors of the mitogen activated protein (MAP) kinases.
Acs Chem.Biol., 6, 2011