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PDB: 95 件
3DBC
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BU of 3dbc by Molmil
Crystal structure of an activated (Thr->Asp) Polo-like kinase 1 (Plk1) catalytic domain in complex with Compound 257
分子名称: 3-[3-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazolo[4,3-c]pyridin-1-yl)phenyl]propanamide, Polo-like kinase 1
著者Elling, R.A, Zhu, J, Barr, K.J, Romanowski, M.J.
登録日2008-05-31
公開日2008-10-07
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (3.35 Å)
主引用文献Design and synthesis of 2-amino-pyrazolopyridines as Polo-like kinase 1 inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
3DBF
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BU of 3dbf by Molmil
Crystal structure of an activated (Thr->Asp) Polo-like kinase 1 (Plk1) catalytic domain in complex with Compound 562
分子名称: 4-({1-[3-(3-amino-3-oxopropyl)-5-chlorophenyl]-3-methyl-1H-pyrazolo[4,3-c]pyridin-6-yl}amino)-3-methoxy-N-(1-methylpipe ridin-4-yl)benzamide, Polo-like kinase
著者Elling, R.A, Zhu, J, Barr, K.J, Romanowski, M.J.
登録日2008-05-31
公開日2008-10-07
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (3.2 Å)
主引用文献Design and synthesis of 2-amino-pyrazolopyridines as Polo-like kinase 1 inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
4Q4T
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BU of 4q4t by Molmil
Structure of the Resuscitation Promoting Factor Interacting protein RipA mutated at E444
分子名称: FORMIC ACID, GLYCEROL, Peptidoglycan endopeptidase RipA
著者Squeglia, F, Ruggiero, A, Romano, M, Vitagliano, L, Berisio, R.
登録日2014-04-15
公開日2014-09-10
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献Mutational and structural study of RipA, a key enzyme in Mycobacterium tuberculosis cell division: evidence for the L-to-D inversion of configuration of the catalytic cysteine.
Acta Crystallogr.,Sect.D, 70, 2014
3D6F
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BU of 3d6f by Molmil
Crystal structure of human caspase-1 with a naturally-occurring Arg240->Gln substitution in complex with 3-[2-(2-benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-4-oxo-pentanoic acid (z-VAD-FMK)
分子名称: Caspase-1, N-[(benzyloxy)carbonyl]-L-valyl-N-[(2S)-1-carboxy-4-fluoro-3-oxobutan-2-yl]-L-alaninamide
著者Rosen-Wolff, A, Roesler, J, Romanowski, M.J.
登録日2008-05-19
公開日2010-03-02
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Mutated, structurally altered caspase-1 with decreased enzymatic and increased RIP2-meditated inflammatory activity leads to a new type of periodic fever (ICE fever).
To be Published
3D6M
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BU of 3d6m by Molmil
Crystal structure of human caspase-1 with a naturally-occurring Lys319->Arg substitution in complex with 3-[2-(2-benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-4-oxo-pentanoic acid (z-VAD-FMK)
分子名称: Caspase-1, N-[(benzyloxy)carbonyl]-L-valyl-N-[(2S)-1-carboxy-4-fluoro-3-oxobutan-2-yl]-L-alaninamide
著者Rosen-Wolff, A, Roesler, J, Romanowski, M.J.
登録日2008-05-19
公開日2010-03-02
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Mutated, structurally altered caspase-1 with decreased enzymatic and increased RIP2-meditated inflammatory activity leads to a new type of periodic fever (ICE fever).
To be Published, 2008
3D6H
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BU of 3d6h by Molmil
Crystal structure of human caspase-1 with a naturally-occurring Asn263->Ser substitution in complex with 3-[2-(2-benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-4-oxo-pentanoic acid (z-VAD-FMK)
分子名称: Caspase-1, Caspase-1 precursor, N-[(benzyloxy)carbonyl]-L-valyl-N-[(2S)-1-carboxy-4-fluoro-3-oxobutan-2-yl]-L-alaninamide
著者Rosen-Wolff, A, Roesler, J, Romanowski, M.J.
登録日2008-05-19
公開日2010-03-02
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Mutated, structurally altered caspase-1 with decreased enzymatic and increased RIP2-meditated inflammatory activity leads to a new type of periodic fever (ICE fever).
To be Published, 2008
3GEN
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BU of 3gen by Molmil
The 1.6 A crystal structure of human bruton's tyrosine kinase bound to a pyrrolopyrimidine-containing compound
分子名称: 4-Amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl-cyclopentane, Tyrosine-protein kinase BTK
著者Marcotte, D.J, Liu, Y.T, Arduini, R.M, Hession, C.A, Miatkowski, K, Wildes, C.P, Cullen, P.F, Hopkins, B, Mertsching, E, Jenkins, T.J, Romanowski, M.J, Baker, D.P, Silvian, L.F.
登録日2009-02-25
公開日2010-01-19
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Structures of human Bruton's tyrosine kinase in active and inactive conformations suggest a mechanism of activation for TEC family kinases.
Protein Sci., 19, 2010
1I9A
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BU of 1i9a by Molmil
STRUCTURAL STUDIES OF CHOLESTEROL BIOSYNTHESIS: MEVALONATE 5-DIPHOSPHATE DECARBOXYLASE AND ISOPENTENYL DIPHOSPHATE ISOMERASE
分子名称: ISOPENTENYL-DIPHOSPHATE DELTA-ISOMERASE, MANGANESE (II) ION
著者Bonanno, J.B, Edo, C, Eswar, N, Pieper, U, Romanowski, M.J, Ilyin, V, Gerchman, S.E, Kycia, H, Studier, F.W, Sali, A, Burley, S.K, New York SGX Research Center for Structural Genomics (NYSGXRC)
登録日2001-03-18
公開日2001-03-28
最終更新日2021-02-03
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structural genomics of enzymes involved in sterol/isoprenoid biosynthesis.
Proc.Natl.Acad.Sci.USA, 98, 2001
3D2K
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BU of 3d2k by Molmil
Crystal structure of mouse Aurora A (Asn186->Gly, Lys240->Arg, Met302->Leu) in complex with [7-(2-{2-[3-(3-chloro-phenyl)-ureido]-thiazol-5-yl}-ethylamino)-pyrazolo[4,3-d]pyrimidin-1-yl]-acetic acid
分子名称: (7-{[2-(2-{[(3-chlorophenyl)carbamoyl]amino}-1,3-thiazol-5-yl)ethyl]amino}-1H-pyrazolo[4,3-d]pyrimidin-1-yl)acetic acid, serine/threonine kinase 6
著者Elling, R.A, Oslob, J.D, Yu, C, Romanowski, M.J.
登録日2008-05-08
公開日2009-05-12
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Discovery of Aurora-A-selective inhibitors
To be Published
3D5V
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BU of 3d5v by Molmil
Crystal structure of an activated (Thr->Asp) Polo-like kinase 1 (Plk1) catalytic domain.
分子名称: Polo-like kinase 1
著者Elling, R.A, Fucini, R.V, Romanowski, M.J.
登録日2008-05-17
公開日2008-08-26
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Structures of the wild-type and activated catalytic domains of Brachydanio rerio Polo-like kinase 1 (Plk1): changes in the active-site conformation and interactions with ligands.
Acta Crystallogr.,Sect.D, 64, 2008
3DB6
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BU of 3db6 by Molmil
Crystal structure of an activated (Thr->Asp) Polo-like kinase 1 (Plk1) catalytic domain in complex with Compound 902
分子名称: 1-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-[(2Z)-5-(2-{[6-(1H-1,2,4-triazol-3-ylamino)pyrimidin-4-yl]amino}ethyl)-1,3-thiazol-2(3H)-ylidene]urea, Polo-like kinase 1
著者Elling, R.A, Fucini, R.V, Zhu, J, Barr, K.J, Romanowski, M.J.
登録日2008-05-30
公開日2008-08-19
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.85 Å)
主引用文献Structure of the Brachydanio rerio Polo-like kinase 1 (Plk1) catalytic domain in complex with an extended inhibitor targeting the adaptive pocket of the enzyme.
Acta Crystallogr.,Sect.F, 64, 2008
3D5U
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BU of 3d5u by Molmil
Crystal structure of a wildtype Polo-like kinase 1 (Plk1) catalytic domain.
分子名称: Polo-like kinase 1
著者Elling, R.A, Fucini, R.V, Romanowski, M.J.
登録日2008-05-17
公開日2008-08-26
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Structures of the wild-type and activated catalytic domains of Brachydanio rerio Polo-like kinase 1 (Plk1): changes in the active-site conformation and interactions with ligands.
Acta Crystallogr.,Sect.D, 64, 2008
3DB8
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BU of 3db8 by Molmil
Crystal structure of an activated (Thr->Asp) Polo-like kinase 1 (Plk1) catalytic domain in complex with Compound 041
分子名称: 3-[3-chloro-5-(5-{[(1S)-1-phenylethyl]amino}isoxazolo[5,4-c]pyridin-3-yl)phenyl]propan-1-ol, Polo-like kinase 1
著者Elling, R.A, Hanan, E.J, Lew, W, Romanowski, M.J.
登録日2008-05-30
公開日2008-10-07
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (3.15 Å)
主引用文献Design and synthesis of 2-amino-isoxazolopyridines as Polo-like kinase inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
4Q4N
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BU of 4q4n by Molmil
Structure of the Resuscitation Promoting Factor Interacting protein RipA mutated at H432
分子名称: Peptidoglycan endopeptidase RipA
著者Squeglia, F, Ruggiero, A, Romano, M, Vitagliano, L, Berisio, R.
登録日2014-04-15
公開日2014-09-10
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.38 Å)
主引用文献Mutational and structural study of RipA, a key enzyme in Mycobacterium tuberculosis cell division: evidence for the L-to-D inversion of configuration of the catalytic cysteine.
Acta Crystallogr.,Sect.D, 70, 2014
3D2I
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BU of 3d2i by Molmil
Crystal structure of mouse Aurora A (Asn186->Gly, Lys240->Arg, Met302->Leu) in complex with 1-{5-[2-(1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-ylamino)-ethyl]-thiazol-2-yl}-3-(3-trifluoromethyl-phenyl)-urea
分子名称: 1-(5-{2-[(1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl)amino]ethyl}-1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea, serine/threonine kinase 6
著者Oslob, J.D, Yu, C, Romanowski, M.J.
登録日2008-05-08
公開日2009-05-12
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Discovery of Aurora-A-selective inhibitors
To be Published
3CWG
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BU of 3cwg by Molmil
Unphosphorylated mouse STAT3 core fragment
分子名称: Signal transducer and activator of transcription 3
著者Ren, Z, Mao, X, Mertens, C, Krishnaraj, R, Qin, J, Mandal, P.K, Romanowshi, M.J, McMurray, J.S.
登録日2008-04-21
公開日2008-07-01
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (3.05 Å)
主引用文献Crystal structure of unphosphorylated STAT3 core fragment.
Biochem.Biophys.Res.Commun., 374, 2008
3DJ5
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BU of 3dj5 by Molmil
Crystal structure of the mouse Aurora-A catalytic domain (Asn186->Gly, Lys240->Arg, Met302->Leu) in complex with Compound 290.
分子名称: 3-({3-[(6-amino-5-bromopyrimidin-4-yl)sulfanyl]propanoyl}amino)-4-methoxy-N-phenylbenzamide, serine/threonine kinase 6
著者Elling, R.A, Erlanson, D.A, Yang, W, Tangonan, B.T, Hansen, S.K, Romanowski, M.J.
登録日2008-06-22
公開日2009-05-05
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献New fragment-based drug discovery
To be Published
3DJ7
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BU of 3dj7 by Molmil
Crystal structure of the mouse Aurora-A catalytic domain (Asn186->Gly, Lys240->Arg, Met302->Leu) in complex with Compound 130.
分子名称: 1-(5-{2-[(6-amino-5-bromopyrimidin-4-yl)amino]ethyl}-1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea, serine/threonine kinase 6
著者Elling, R.A, Yang, W, Erlanson, D.A, Tangonan, B.T, Hansen, S.K, Romanowski, M.J.
登録日2008-06-22
公開日2009-05-05
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献New fragment-based drug discovery
To be Published
3D5W
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BU of 3d5w by Molmil
Crystal structure of a phosphorylated Polo-like kinase 1 (Plk1) catalytic domain in complex with ADP.
分子名称: ADENOSINE-5'-DIPHOSPHATE, Polo-like kinase 1
著者Elling, R.A, Fucini, R.V, Romanowski, M.J.
登録日2008-05-17
公開日2008-08-26
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Structures of the wild-type and activated catalytic domains of Brachydanio rerio Polo-like kinase 1 (Plk1): changes in the active-site conformation and interactions with ligands.
Acta Crystallogr.,Sect.D, 64, 2008
3DJ6
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BU of 3dj6 by Molmil
Crystal structure of the mouse Aurora-A catalytic domain (Asn186->Gly, Lys240->Arg, Met302->Leu) in complex with Compound 823.
分子名称: 4-methoxy-N-phenyl-3-({3-[(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)sulfanyl]propanoyl}amino)benzamide, serine/threonine kinase 6
著者Elling, R.A, Erlanson, D.A, Yang, W, Tangonan, B.T, Hansen, S.K, Romanowski, M.J.
登録日2008-06-22
公開日2009-05-05
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献New fragment-based drug discovery
To be Published
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