Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
Search by PDB author
1FKI
DownloadVisualize
BU of 1fki by Molmil
DESIGN, SYNTHESIS, AND KINETIC EVALUATION OF HIGH-AFFINITY FKBP LIGANDS, AND THE X-RAY CRYSTAL STRUCTURES OF THEIR COMPLEXES WITH FKBP12
Descriptor: (21S)-1AZA-4,4-DIMETHYL-6,19-DIOXA-2,3,7,20-TETRAOXOBICYCLO[19.4.0] PENTACOSANE, FK506 BINDING PROTEIN
Authors:Holt, D.A, Luengo, J.I, Yamashita, D.S, Oh, H.-J, Konialian, A.L, Yen, H.-K, Rozamus, L.W, Brandt, M, Bossard, M.J, Levy, M.A, Eggleston, D.S, Stout, T.J, Liang, J, Schultz, L.W, Clardy, J.
Deposit date:1993-08-05
Release date:1994-01-31
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:DESIGN, SYNTHESIS, AND KINETIC EVALUATION OF HIGH-AFFINITY FKBP LIGANDS AND THE X-RAY CRYSTAL-STRUCTURES OF THEIR COMPLEXES WITH FKBP12.
J.Am.Chem.Soc., 115, 1993
1FKG
DownloadVisualize
BU of 1fkg by Molmil
DESIGN, SYNTHESIS, AND KINETIC EVALUATION OF HIGH-AFFINITY FKBP LIGANDS, AND THE X-RAY CRYSTAL STRUCTURES OF THEIR COMPLEXES WITH FKBP12
Descriptor: 1,3-DIPHENYL-1-PROPYL-1-(3,3-DIMETHYL-1,2-DIOXYPENTYL)-2-PIPERIDINE CARBOXYLATE, FK506 BINDING PROTEIN
Authors:Holt, D.A, Luengo, J.I, Yamashita, D.S, Oh, H.-J, Konialian, A.L, Yen, H.-K, Rozamus, L.W, Brandt, M, Bossard, M.J, Levy, M.A, Eggleston, D.S, Stout, T.J, Liang, J, Schultz, L.W, Clardy, J.
Deposit date:1993-08-05
Release date:1994-01-31
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2 Å)
Cite:DESIGN, SYNTHESIS, AND KINETIC EVALUATION OF HIGH-AFFINITY FKBP LIGANDS AND THE X-RAY CRYSTAL-STRUCTURES OF THEIR COMPLEXES WITH FKBP12.
J.Am.Chem.Soc., 115, 1993
1FKH
DownloadVisualize
BU of 1fkh by Molmil
DESIGN, SYNTHESIS, AND KINETIC EVALUATION OF HIGH-AFFINITY FKBP LIGANDS, AND THE X-RAY CRYSTAL STRUCTURES OF THEIR COMPLEXES WITH FKBP12
Descriptor: 1-CYCLOHEXYL-3-PHENYL-1-PROPYL-1-(3,3-DIMETHYL-1,2-DIOXYPENTYL)-2-PIPERIDINE CARBOXYLATE, FK506 BINDING PROTEIN
Authors:Holt, D.A, Luengo, J.I, Yamashita, D.S, Oh, H.-J, Konialian, A.L, Yen, H.-K, Rozamus, L.W, Brandt, M, Bossard, M.J, Levy, M.A, Eggleston, D.S, Stout, T.J, Liang, J, Schultz, L.W, Clardy, J.
Deposit date:1993-08-05
Release date:1994-01-31
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:DESIGN, SYNTHESIS, AND KINETIC EVALUATION OF HIGH-AFFINITY FKBP LIGANDS AND THE X-RAY CRYSTAL-STRUCTURES OF THEIR COMPLEXES WITH FKBP12.
J.Am.Chem.Soc., 115, 1993
1ZYS
DownloadVisualize
BU of 1zys by Molmil
Co-crystal structure of Checkpoint Kinase Chk1 with a pyrrolo-pyridine inhibitor
Descriptor: N-{5-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-PYRROLO[2,3-B]PYRIDIN-3-YL}NICOTINAMIDE, SULFATE ION, Serine/threonine-protein kinase Chk1, ...
Authors:Stavenger, R.A, Zhao, B, Zhou, B.-B.S, Brown, M.J, Lee, D, Holt, D.A.
Deposit date:2005-06-10
Release date:2006-06-13
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Pyrrolo[2,3-b]pyridines Inhibit the Checkpoint Kinase Chk1
To be Published
1EYM
DownloadVisualize
BU of 1eym by Molmil
FK506 BINDING PROTEIN MUTANT, HOMODIMERIC COMPLEX
Descriptor: FK506 BINDING PROTEIN
Authors:Rollins, C.T, Rivera, V.M, Woolfson, D.N, Keenan, T, Hatada, M, Adams, S.E, Andrade, L.J, Yaeger, D, van Schravendijk, M.R, Holt, D.A, Gilman, M, Clackson, T.
Deposit date:2000-05-07
Release date:2000-08-09
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2 Å)
Cite:A ligand-reversible dimerization system for controlling protein-protein interactions.
Proc.Natl.Acad.Sci.USA, 97, 2000
1BL4
DownloadVisualize
BU of 1bl4 by Molmil
FKBP MUTANT F36V COMPLEXED WITH REMODELED SYNTHETIC LIGAND
Descriptor: PROTEIN (FK506 BINDING PROTEIN), {3-[3-(3,4-DIMETHOXY-PHENYL)-1-(1-{1-[2-(3,4,5-TRIMETHOXY-PHENYL)-BUTYRYL]-PIPERIDIN-2YL}-VINYLOXY)-PROPYL]-PHENOXY}-ACETIC ACID
Authors:Hatada, M.H, Clackson, T, Yang, W, Rozamus, L.W, Amara, J, Rollins, C.T, Stevenson, L.F, Magari, S.R, Wood, S.A, Courage, N.L, Lu, X, Cerasoli Junior, F, Gilman, M, Holt, D.
Deposit date:1998-07-23
Release date:1998-09-02
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Redesigning an FKBP-ligand interface to generate chemical dimerizers with novel specificity.
Proc.Natl.Acad.Sci.USA, 95, 1998
4JNC
DownloadVisualize
BU of 4jnc by Molmil
Soluble Epoxide Hydrolase complexed with a carboxamide inhibitor
Descriptor: 1-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]-N-[2-(trifluoromethyl)benzyl]piperidine-4-carboxamide, Bifunctional epoxide hydrolase 2
Authors:Shewchuk, L.M.
Deposit date:2013-03-15
Release date:2013-06-05
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Discovery of 1-(1,3,5-triazin-2-yl)piperidine-4-carboxamides as inhibitors of soluble epoxide hydrolase.
Bioorg.Med.Chem.Lett., 23, 2013
4YFF
DownloadVisualize
BU of 4yff by Molmil
TNNI3K complexed with inhibitor 2
Descriptor: 3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-(morpholin-4-yl)benzenesulfonamide, Serine/threonine-protein kinase TNNI3K
Authors:Shewchuk, L.M, Wang, L, Lawhorn, B.G.
Deposit date:2015-02-25
Release date:2015-09-23
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (3.07 Å)
Cite:Identification of Purines and 7-Deazapurines as Potent and Selective Type I Inhibitors of Troponin I-Interacting Kinase (TNNI3K).
J.Med.Chem., 58, 2015
4YHT
DownloadVisualize
BU of 4yht by Molmil
bRaf complexed with an inhibitor
Descriptor: 3-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-(morpholin-4-yl)benzenesulfonamide, GLYCEROL, Serine/threonine-protein kinase B-raf
Authors:Shewchuk, L.M, Lawhorn, B.G.
Deposit date:2015-02-27
Release date:2016-03-16
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (3.05 Å)
Cite:GSK114: A selective inhibitor for elucidating the biological role of TNNI3K.
Bioorg.Med.Chem.Lett., 26, 2016
4YFI
DownloadVisualize
BU of 4yfi by Molmil
TNNI3K complexed with inhibitor 1
Descriptor: N-methyl-3-(9H-purin-6-ylamino)benzenesulfonamide, Serine/threonine-protein kinase TNNI3K
Authors:Shewchuk, L.M, Wang, L, Lawhorn, B.G.
Deposit date:2015-02-25
Release date:2015-09-23
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Identification of Purines and 7-Deazapurines as Potent and Selective Type I Inhibitors of Troponin I-Interacting Kinase (TNNI3K).
J.Med.Chem., 58, 2015
6B5J
DownloadVisualize
BU of 6b5j by Molmil
TNNI3K complexed with a 4,6-diaminopyrimidine
Descriptor: N-methyl-3-[(6-{[4-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]benzene-1-sulfonamide, Serine/threonine-protein kinase TNNI3K
Authors:Shewchuk, L.M, Philp, J.
Deposit date:2017-09-29
Release date:2018-04-04
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.97 Å)
Cite:4,6-Diaminopyrimidines as Highly Preferred Troponin I-Interacting Kinase (TNNI3K) Inhibitors.
J. Med. Chem., 61, 2018
6BTN
DownloadVisualize
BU of 6btn by Molmil
BMP1 complexed with a reverse hydroxymate - compound 1
Descriptor: (3S)-6-cyclohexyl-3-{3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl}-N-hydroxyhexanamide, 1,2-ETHANEDIOL, Bone morphogenetic protein 1, ...
Authors:Gampe, R, Shewchuk, L.
Deposit date:2017-12-07
Release date:2018-08-08
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Reverse Hydroxamate Inhibitors of Bone Morphogenetic Protein 1.
ACS Med Chem Lett, 9, 2018
6BSM
DownloadVisualize
BU of 6bsm by Molmil
BMP1 complexed with a reverse hydroxamate - compound 4
Descriptor: Bone morphogenetic protein 1, N-({[(2R)-2-{[hydroxy(hydroxymethyl)amino]methyl}heptanoyl]amino}methyl)-7-methoxy-1-benzofuran-2-carboxamide, ZINC ION
Authors:Gampe, R, Shewchuk, L.
Deposit date:2017-12-04
Release date:2018-08-08
Method:X-RAY DIFFRACTION (2.33 Å)
Cite:Reverse Hydroxamate Inhibitors of Bone Morphogenetic Protein 1.
ACS Med Chem Lett, 9, 2018
6BTO
DownloadVisualize
BU of 6bto by Molmil
BMP1 complexed with (2~{S})-2-[[(1~{R},3~{S},4~{S})-2-[(2~{R})-2-[2-(oxidanylamino)-2-oxidanylidene-ethyl]heptanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]carbonylamino]-2-phenyl-ethanoic acid
Descriptor: (2~{S})-2-[[(1~{R},3~{S},4~{S})-2-[(2~{R})-2-[2-(oxidanylamino)-2-oxidanylidene-ethyl]heptanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]carbonylamino]-2-phenyl-ethanoic acid, 1,2-ETHANEDIOL, Bone morphogenetic protein 1, ...
Authors:Gampe, R, Shewchuk, L.
Deposit date:2017-12-07
Release date:2018-08-08
Last modified:2019-04-24
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Reverse Hydroxamate Inhibitors of Bone Morphogenetic Protein 1.
ACS Med Chem Lett, 9, 2018
6BTP
DownloadVisualize
BU of 6btp by Molmil
BMP1 complexed with a hydroxamate
Descriptor: (1R,3S,4S)-2-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl}-N-(3-methoxypyrazin-2-yl)-2-azabicyclo[2.2.1]heptane-3-carboxamide, Bone morphogenetic protein 1, THIOCYANATE ION, ...
Authors:Gampe, R, Shewchuk, L.
Deposit date:2017-12-07
Release date:2018-08-08
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Reverse Hydroxamate Inhibitors of Bone Morphogenetic Protein 1.
ACS Med Chem Lett, 9, 2018
5V8V
DownloadVisualize
BU of 5v8v by Molmil
Crystal Structure of Human Renin in Complex with a biphenylpipderidinylcarbinol
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin, methyl [(4S)-4-(3'-ethyl-6-fluoro[1,1'-biphenyl]-2-yl)-4-hydroxy-4-{(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl}butyl]carbamate
Authors:Concha, N, Zhao, B.
Deposit date:2017-03-22
Release date:2017-10-18
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Discovery of renin inhibitors containing a simple aspartate binding moiety that imparts reduced P450 inhibition.
Bioorg. Med. Chem. Lett., 27, 2017
5VPM
DownloadVisualize
BU of 5vpm by Molmil
Crystal Structure of Human Renin in Complex with a biphenylpipderidinylcarbinol
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin, SULFATE ION, ...
Authors:Concha, N, Zhao, B.
Deposit date:2017-05-05
Release date:2017-10-18
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Discovery of renin inhibitors containing a simple aspartate binding moiety that imparts reduced P450 inhibition.
Bioorg. Med. Chem. Lett., 27, 2017
5VRP
DownloadVisualize
BU of 5vrp by Molmil
Crystal Structure of Human Renin in Complex with a biphenylpipderidinylcarbinol
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin, SULFATE ION, ...
Authors:Concha, N, Zhao, B.
Deposit date:2017-05-11
Release date:2017-10-18
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (3.22 Å)
Cite:Discovery of renin inhibitors containing a simple aspartate binding moiety that imparts reduced P450 inhibition.
Bioorg. Med. Chem. Lett., 27, 2017
7MGJ
DownloadVisualize
BU of 7mgj by Molmil
TNNI3K complexed with N-methyl-4-(4-(3-(3-(trifluoromethyl) phenyl) ureido) phenoxy)picolinamide
Descriptor: N-methyl-4-[4-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]pyridine-2-carboxamide, Serine/threonine-protein kinase TNNI3K
Authors:Shewchuk, L.M.
Deposit date:2021-04-12
Release date:2021-11-10
Last modified:2021-11-24
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:Identification of Diarylurea Inhibitors of the Cardiac-Specific Kinase TNNI3K by Designing Selectivity Against VEGFR2, p38 alpha , and B-Raf.
J.Med.Chem., 64, 2021
7MGK
DownloadVisualize
BU of 7mgk by Molmil
TNNI3K complexed with 1-(3,5-dichloro-4-((6-(methylamino)pyrimidin-4-yl)oxy)phenyl)-3-(3-(trifluoromethyl)phenyl)urea
Descriptor: N-(3,5-dichloro-4-{[6-(methylamino)pyrimidin-4-yl]oxy}phenyl)-N'-[3-(trifluoromethyl)phenyl]urea, Serine/threonine-protein kinase TNNI3K
Authors:Shewchuk, L.M.
Deposit date:2021-04-12
Release date:2021-11-10
Last modified:2021-11-24
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Identification of Diarylurea Inhibitors of the Cardiac-Specific Kinase TNNI3K by Designing Selectivity Against VEGFR2, p38 alpha , and B-Raf.
J.Med.Chem., 64, 2021
6BSL
DownloadVisualize
BU of 6bsl by Molmil
BMP1 complexed with a reverse hydroxymate - compound 22
Descriptor: 1,2-ETHANEDIOL, Bone morphogenetic protein 1, N-(2-ethoxy-4-{5-[({[(2R)-2-{(1R)-1-[formyl(hydroxy)amino]propyl}heptanoyl]amino}methyl)carbamoyl]furan-2-yl}benzene-1-carbonyl)-L-aspartic acid, ...
Authors:Gampe, R, Shewchuk, L.
Deposit date:2017-12-04
Release date:2018-08-08
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Reverse Hydroxamate Inhibitors of Bone Morphogenetic Protein 1.
ACS Med Chem Lett, 9, 2018
6BTQ
DownloadVisualize
BU of 6btq by Molmil
BMP1 complexed with a hydroxamate - compound 2
Descriptor: 1,2-ETHANEDIOL, Bone morphogenetic protein 1, N~2~-[(2H-1,3-benzodioxol-5-yl)methyl]-N-hydroxy-N~2~-[(4-methoxyphenyl)sulfonyl]-3-thiophen-2-yl-D-alaninamide, ...
Authors:Gampe, R, Shewchuk, L.
Deposit date:2017-12-07
Release date:2018-08-08
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Reverse Hydroxamate Inhibitors of Bone Morphogenetic Protein 1.
ACS Med Chem Lett, 9, 2018
1F40
DownloadVisualize
BU of 1f40 by Molmil
SOLUTION STRUCTURE OF FKBP12 COMPLEXED WITH GPI-1046, A NEUROTROPHIC LIGAND
Descriptor: (2S)-[3-PYRIDYL-1-PROPYL]-1-[3,3-DIMETHYL-1,2-DIOXOPENTYL]-2-PYRROLIDINECARBOXYLATE, FK506 BINDING PROTEIN (FKBP12)
Authors:Sich, C, Improta, S, Cowley, D.J, Guenet, C, Merly, J.P, Teufel, M, Saudek, V.
Deposit date:2000-06-07
Release date:2000-11-08
Last modified:2022-02-16
Method:SOLUTION NMR
Cite:Solution structure of a neurotrophic ligand bound to FKBP12 and its effects on protein dynamics.
Eur.J.Biochem., 267, 2000

217705

PDB entries from 2024-03-27

PDB statisticsPDBj update infoContact PDBjnumon