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4JT3
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BU of 4jt3 by Molmil
Crystal Structure of TTK kinase domain with an inhibitor: 400740
Descriptor: 1,2-ETHANEDIOL, 2-phenyl-N-[3-(3-sulfamoylphenyl)-2H-indazol-5-yl]acetamide, Dual specificity protein kinase TTK, ...
Authors:Qiu, W, Harris-Brandts, M, Feher, M, Awrey, D.E, Chirgadze, N.Y.
Deposit date:2013-03-22
Release date:2014-03-26
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystal Structure of TTK kinase domain with an inhibitor: 400740
To be Published
1MZS
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BU of 1mzs by Molmil
CRYSTAL STRUCTURE OF BETA-KETOACYL-ACP SYNTHASE III WITH BOUND dichlorobenzyloxy-indole-carboxylic acid inhibitor
Descriptor: 1-(5-CARBOXYPENTYL)-5-(2,6-DICHLOROBENZYLOXY)-1H-INDOLE-2-CARBOXYLIC ACID, 3-oxoacyl-[acyl-carrier-protein] synthase III, PHOSPHATE ION
Authors:Daines, R.A, Pendrak, I, Sham, K, Van Aller, G.S, Konstantinidis, A.K, Lonsdale, J.T, Janson, C.A, Qui, X, Brandt, M, Silverman, C, Head, M.S.
Deposit date:2002-10-09
Release date:2002-11-13
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:First X-ray cocrystal structure of a bacterial FabH condensing enzyme and a small molecule inhibitor achieved using rational design and homology modeling
J.Med.Chem., 46, 2003
1EXG
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BU of 1exg by Molmil
SOLUTION STRUCTURE OF A CELLULOSE BINDING DOMAIN FROM CELLULOMONAS FIMI BY NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY
Descriptor: EXO-1,4-BETA-D-GLYCANASE
Authors:Xu, G.-Y, Ong, E, Gilkes, N.R, Kilburn, D.G, Muhandiram, D.R, Harris-Brandts, M, Carver, J.P, Kay, L.E, Harvey, T.S.
Deposit date:1995-03-14
Release date:1995-06-03
Last modified:2022-02-16
Method:SOLUTION NMR
Cite:Solution structure of a cellulose-binding domain from Cellulomonas fimi by nuclear magnetic resonance spectroscopy.
Biochemistry, 34, 1995
1EXH
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BU of 1exh by Molmil
SOLUTION STRUCTURE OF A CELLULOSE BINDING DOMAIN FROM CELLULOMONAS FIMI BY NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY
Descriptor: EXO-1,4-BETA-D-GLYCANASE
Authors:Xu, G.-Y, Ong, E, Gilkes, N.R, Kilburn, D.G, Muhandiram, D.R, Harris-Brandts, M, Carver, J.P, Kay, L.E, Harvey, T.S.
Deposit date:1995-03-14
Release date:1995-06-03
Last modified:2022-02-16
Method:SOLUTION NMR
Cite:Solution structure of a cellulose-binding domain from Cellulomonas fimi by nuclear magnetic resonance spectroscopy.
Biochemistry, 34, 1995
1FKI
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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
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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
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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
4S2S
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BU of 4s2s by Molmil
Crystal Structure of Fab fragment of monoclonal antibody RoAb13
Descriptor: RoAb13 Fab Heavy chain, RoAb13 Fab Light chain
Authors:Chain, B, Arnold, J, Akthar, S, Noursadeghi, M, Lapp, T, Ji, C, Naider, D, Zhang, Y, Govada, L, Saridakis, E, Chayen, N.E.
Deposit date:2015-01-22
Release date:2015-06-24
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:A Linear Epitope in the N-Terminal Domain of CCR5 and Its Interaction with Antibody.
Plos One, 10, 2015
7A16
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BU of 7a16 by Molmil
CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX WITH AN INHIBITOR GSK2229238A (COMPOUND 43)
Descriptor: 5,6-bis(fluoranyl)-3-(4-piperazin-1-yl-2-propan-2-yloxy-phenyl)-1~{H}-indole-2-carboxamide, MANGANESE (II) ION, Methionine aminopeptidase 2, ...
Authors:Thorpe, J.H.
Deposit date:2020-08-11
Release date:2020-09-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure-based optimisation of orally active & reversible MetAP-2 inhibitors maintaining a tight 'molecular budget'.
Bioorg.Med.Chem.Lett., 30, 2020
7A13
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BU of 7a13 by Molmil
CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX WITH AN INHIBITOR GSK1978537A (COMPOUND 27)
Descriptor: 5-chloranyl-3-(3-methoxyphenyl)-1~{H}-indole-2-carboxamide, MANGANESE (II) ION, Methionine aminopeptidase 2, ...
Authors:Thorpe, J.H.
Deposit date:2020-08-11
Release date:2020-09-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.04 Å)
Cite:Structure-based optimisation of orally active & reversible MetAP-2 inhibitors maintaining a tight 'molecular budget'.
Bioorg.Med.Chem.Lett., 30, 2020
7A15
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BU of 7a15 by Molmil
CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX WITH AN INHIBITOR GSK2224863A (COMPOUND 42)
Descriptor: 5-chloranyl-6-fluoranyl-3-(4-piperazin-1-yl-2-propan-2-yloxy-phenyl)-1~{H}-indole-2-carboxamide, MANGANESE (II) ION, Methionine aminopeptidase 2, ...
Authors:Thorpe, J.H.
Deposit date:2020-08-11
Release date:2020-09-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Structure-based optimisation of orally active & reversible MetAP-2 inhibitors maintaining a tight 'molecular budget'.
Bioorg.Med.Chem.Lett., 30, 2020
7A14
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BU of 7a14 by Molmil
CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX WITH AN INHIBITOR GSK2218325A (COMPOUND 32)
Descriptor: 5-chloranyl-6-fluoranyl-3-(2-propan-2-yloxyphenyl)-1~{H}-indole-2-carboxamide, MANGANESE (II) ION, Methionine aminopeptidase 2, ...
Authors:Thorpe, J.H.
Deposit date:2020-08-11
Release date:2020-09-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.14 Å)
Cite:Structure-based optimisation of orally active & reversible MetAP-2 inhibitors maintaining a tight 'molecular budget'.
Bioorg.Med.Chem.Lett., 30, 2020
7A12
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BU of 7a12 by Molmil
CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX WITH AN INHIBITOR GW557358X (COMPOUND 9)
Descriptor: 5-chloranyl-3-phenyl-1~{H}-indole-2-carboxamide, MANGANESE (II) ION, Methionine aminopeptidase 2, ...
Authors:Thorpe, J.H.
Deposit date:2020-08-11
Release date:2020-09-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-based optimisation of orally active & reversible MetAP-2 inhibitors maintaining a tight 'molecular budget'.
Bioorg.Med.Chem.Lett., 30, 2020
4JNC
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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
4YKN
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BU of 4ykn by Molmil
Pi3K alpha lipid kinase with Active Site Inhibitor
Descriptor: 3-(6-methoxypyridin-3-yl)-5-[({4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl}amino)methyl]benzoic acid, Phosphatidylinositol 3-kinase regulatory subunit alpha,Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform fusion protein
Authors:Elkins, P.A.
Deposit date:2015-03-04
Release date:2015-06-17
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Discovery of a Potent Class of PI3K alpha Inhibitors with Unique Binding Mode via Encoded Library Technology (ELT).
Acs Med.Chem.Lett., 6, 2015
1F40
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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

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