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3E8U
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BU of 3e8u by Molmil
Crystal structure and thermodynamic analysis of diagnostic Fab 106.3 complexed with BNP 5-13 (C10A) reveal basis of selective molecular recognition
Descriptor: BNP peptide epitope, Fab 106.3 heavy chain, Fab 106.3 light chain
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
2AM1
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BU of 2am1 by Molmil
sp protein ligand 1
Descriptor: 2,4-DICHLORO-N-(3-CYANO-4,5,6,7-TETRAHYDRO-BENZOTHIOPHEN-2YL)-5-(MORPHOLINE-4-SULFONYL)-BENZAMIDE, GLYCEROL, UDP-N-acetylmuramoylalanine-D-glutamyl-lysine-D-alanyl-D-alanine ligase, ...
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
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BU of 2am2 by Molmil
sp protein ligand 2
Descriptor: 2-CHLORO-N-(3-CYANO-5,6-DIHYDRO-4H-CYCLOPENTA[B]THIOPHEN-2-YL)-5-DIETHYLSULFAMOYL-BENZAMIDE, UDP-N-acetylmuramoylalanine-D-glutamyl-lysine-D-alanyl-D-alanine ligase, MurF protein
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:2023-11-15
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
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BU of 2g5p by Molmil
Crystal structure of human dipeptidyl peptidase IV (DPPIV) complexed with cyanopyrrolidine (C5-pro-pro) inhibitor 21ac
Descriptor: 4-{[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHOXY}-3-TERT-BUTYLBENZOIC ACID, Dipeptidyl peptidase 4
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
2G63
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BU of 2g63 by Molmil
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
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BU of 2gbc by Molmil
Native DPP-IV (CD26) from Rat
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Dipeptidyl peptidase 4
Authors:Longenecker, K.L, Jakob, C.G, Fry, E.H, Wilk, S.
Deposit date:2006-03-10
Release date:2006-07-04
Last modified:2020-07-29
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
2GBG
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BU of 2gbg by Molmil
rat DPP-IV with alkynyl cyanopyrrolidine #2
Descriptor: (1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-PROP-1-YN-1-YLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE, Dipeptidyl peptidase 4, SULFATE ION
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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BU of 2gbi by Molmil
rat DPP-IV with xanthine inhibitor 4
Descriptor: 2-({8-[(3R)-3-AMINOPIPERIDIN-1-YL]-1,3-DIMETHYL-2,6-DIOXO-1,2,3,6-TETRAHYDRO-7H-PURIN-7-YL}METHYL)BENZONITRILE, Dipeptidyl peptidase 4
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
2G5T
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BU of 2g5t by Molmil
Crystal structure of human dipeptidyl peptidase IV (DPPIV) complexed with cyanopyrrolidine (C5-pro-pro) inhibitor 21ag
Descriptor: 3-{[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHOXY}-4-CHLOROBENZOIC ACID, Dipeptidyl peptidase 4
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
2GBF
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BU of 2gbf by Molmil
rat dpp-IV with alkynyl cyanopyrrolidine #1
Descriptor: (1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE, Dipeptidyl peptidase 4
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
2H96
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BU of 2h96 by Molmil
Discovery of Potent, Highly Selective, and Orally Bioavailable Pyridine Carboxamide C-jun NH2-terminal Kinase Inhibitors
Descriptor: 5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPYRIDINE-2-CARBOXAMIDE, C-jun-amino-terminal kinase-interacting protein 1, GLYCEROL, ...
Authors:Abad-Zapatero, C.
Deposit date:2006-06-09
Release date:2006-07-25
Last modified:2023-08-30
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
2NO3
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BU of 2no3 by Molmil
Novel 4-anilinopyrimidines as potent JNK1 Inhibitors
Descriptor: 2-({2-[(3-HYDROXYPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)BENZAMIDE, C-JUN-AMINO-TERMINAL KINASE-INTERACTING protein 1, Mitogen-activated protein kinase 8, ...
Authors:Abad-Zapatero, C.
Deposit date:2006-10-24
Release date:2007-04-17
Last modified:2023-08-30
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
2FIE
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BU of 2fie by Molmil
Structure of human liver FBPase complexed with potent benzoxazole allosteric inhibitors
Descriptor: 2,5-DICHLORO-N-[5-METHOXY-7-(6-METHOXYPYRIDIN-3-YL)-1,3-BENZOXAZOL-2-YL]BENZENESULFONAMIDE, Fructose-1,6-bisphosphatase 1
Authors:Abad-Zapatero, C.
Deposit date:2005-12-29
Release date:2006-02-21
Last modified:2023-08-30
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
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BU of 2fix by Molmil
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:2023-08-30
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:Benzoxazole benzenesulfonamides as allosteric inhibitors of fructose-1,6-bisphosphatase.
Bioorg.Med.Chem.Lett., 16, 2006
2FHY
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BU of 2fhy by Molmil
Structure of human liver FPBase complexed with a novel benzoxazole as allosteric inhibitor
Descriptor: 2,5-DICHLORO-N-(5-CHLORO-1,3-BENZOXAZOL-2-YL)BENZENESULFONAMIDE, Fructose-1,6-bisphosphatase 1, MAGNESIUM ION
Authors:Abad-Zapatero, C.
Deposit date:2005-12-27
Release date:2006-02-21
Last modified:2024-02-14
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
2GMX
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BU of 2gmx by Molmil
Selective Aminopyridine-Based C-Jun N-terminal Kinase inhibitors with cellular activity
Descriptor: C-jun-amino-terminal kinase-interacting protein 1, Mitogen-activated protein kinase 8, N-(4-AMINO-5-CYANO-6-ETHOXYPYRIDIN-2-YL)-2-(4-BROMO-2,5-DIMETHOXYPHENYL)ACETAMIDE, ...
Authors:Abad-Zapatero, C.
Deposit date:2006-04-07
Release date:2006-06-06
Last modified:2023-08-30
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
3GJW
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BU of 3gjw by Molmil
PARP complexed with A968427
Descriptor: 7-(pyrrolidin-1-ylmethyl)pyrrolo[1,2-a]quinoxalin-4(5H)-one, Poly [ADP-ribose] polymerase 1
Authors:Park, C.H.
Deposit date:2009-03-09
Release date:2010-03-09
Last modified:2023-09-06
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
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BU of 3l3m by Molmil
PARP complexed with A927929
Descriptor: 2-{2-fluoro-4-[(2S)-piperidin-2-yl]phenyl}-1H-benzimidazole-7-carboxamide, Poly [ADP-ribose] polymerase 1
Authors:Park, C.H.
Deposit date:2009-12-17
Release date:2010-06-23
Last modified:2024-02-21
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
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BU of 3new by Molmil
p38-alpha complexed with Compound 10
Descriptor: 4-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one, Mitogen-activated protein kinase 14
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:2024-02-21
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
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BU of 3o17 by Molmil
Crystal Structure of JNK1-alpha1 isoform
Descriptor: C-Jun-amino-terminal kinase-interacting protein 1, JIP1, 10MER PEPTIDE, ...
Authors:Abad-Zapatero, C.
Deposit date:2010-07-20
Release date:2011-01-12
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (3 Å)
Cite:Crystal Structure of JNK1-alpha1 isoform
TO BE PUBLISHED
3O2M
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BU of 3o2m by Molmil
Crystal Structure of JNK1-alpha1 isoform complex with a biaryl tetrazol (A-82118)
Descriptor: C-Jun-amino-terminal kinase-interacting protein 1, JIP1, 10MER PEPTIDE, ...
Authors:Abad-Zapatero, C.
Deposit date:2010-07-22
Release date:2011-01-12
Last modified:2024-02-21
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
2G01
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BU of 2g01 by Molmil
Pyrazoloquinolones as Novel, Selective JNK1 inhibitors
Descriptor: 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE, C-jun-amino-terminal kinase-interacting protein 1, Mitogen-activated protein kinase 8, ...
Authors:Abad-Zapatero, C.
Deposit date:2006-02-10
Release date:2006-04-18
Last modified:2023-08-30
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

217705

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