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PDB: 144 件
2V1Y
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BU of 2v1y by Molmil
Structure of a phosphoinositide 3-kinase alpha adaptor-binding domain (ABD) in a complex with the iSH2 domain from p85 alpha
分子名称: PHOSPHATIDYLINOSITOL 3-KINASE REGULATORY SUBUNIT ALPHA, PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT ALPHA ISOFORM
著者Miled, N, Yan, Y, Hon, W.C, Perisic, O, Zvelebil, M, Inbar, Y, Schneidman-Duhovny, D, Wolfson, H.J, Backer, J.M, Williams, R.L.
登録日2007-05-30
公開日2007-07-24
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Mechanism of Two Classes of Cancer Mutations in the Phosphoinositide 3-Kinase Catalytic Subunit.
Science, 317, 2007
1MU8
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thrombin-hirugen_l-378,650
分子名称: 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUORO-3-METHYL-6-PYRIDINYL)METHYL]ACETAMIDE, HIRUDIN IIB, THROMBIN
著者Burgey, C.S, Robinson, K.A, Lyle, T.A, Sanderson, P.E, Lewis, S.D, Lucas, B.J, Krueger, J.A, Singh, R, Miller-Stein, C, White, R.B, Wong, B, Lyle, E.A, Williams, P.D, Coburn, C.A, Dorsey, B.D, Barrow, J.C, Stranieri, M.T, Holahan, M.A, Sitko, G.R, Cook, J.J, McMasters, D.R, McDonough, C.M, Sanders, W.M, Wallace, A.A, Clayton, F.C, Bohn, D, Leonard, Y.M, Detwiler Jr, T.J, Lynch Jr, J.J, Yan, Y, Chen, Z, Kuo, L, Gardell, S.J, Shafer, J.A, Vacca, J.P.J.
登録日2002-09-23
公開日2004-04-06
最終更新日2021-07-21
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Metabolism-directed optimization of 3-aminopyrazinone acetamide thrombin inhibitors. Development of an orally bioavailable series containing P1 and P3 pyridines.
J.Med.Chem., 46, 2003
1MUE
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Thrombin-Hirugen-L405,426
分子名称: 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDO-2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUOROPHENYL)METHYL]ACETAMIDE, HIRUDIN IIB, THROMBIN
著者Burgey, C.S, Robinson, K.A, Lyle, T.A, Nantermet, P.G, Selnick, H.G, Isaacs, R.C, Lewis, S.D, Lucas, B.J, Krueger, J.A, Singh, R, Miller-Stein, C, White, R.B, Wong, B, Lyle, E.A, Stranieri, M.T, Cook, J.J, McMasters, D.R, Pellicore, J.M, Pal, S, Wallace, A.A, Clayton, F.C, Bohn, D, Welsh, D.C, Lynch, J.J, Yan, Y, Chen, Z, Kuo, L, Gardell, S.J, Shafer, J.A, Vacca, J.P.
登録日2002-09-23
公開日2004-04-06
最終更新日2013-03-13
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Pharmacokinetic optimization of 3-amino-6-chloropyrazinone acetamide thrombin inhibitors. Implementation of P3 pyridine N-oxides to deliver an orally bioavailable series containing P1 N-benzylamides.
Bioorg.Med.Chem.Lett., 13, 2003
1MU6
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Crystal Structure of Thrombin in Complex with L-378,622
分子名称: 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUORO-6-PYRIDINYL)METHYL]ACETAMIDE, HIRUDIN IIB, THROMBIN
著者Burgey, C.S, Robinson, K.A, Lyle, T.A, Sanderson, P.E, Lewis, S.D, Lucas, B.J, Krueger, J.A, Singh, R, Miller-Stein, C, White, R.B, Wong, B, Lyle, E.A, Williams, P.D, Coburn, C.A, Dorsey, B.D, Barrow, J.C, Stranieri, M.T, Holahan, M.A, Sitko, G.R, Cook, J.J, McMasters, D.R, McDonough, C.M, Sanders, W.M, Wallace, A.A, Clayton, F.C, Bohn, D, Leonard, Y.M, Detwiler Jr, T.J, Lynch Jr, J.J, Yan, Y, Chen, Z, Kuo, L, Gardell, S.J, Shafer, J.A, Vacca, J.P.J.
登録日2002-09-23
公開日2004-04-06
最終更新日2021-07-21
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献Metabolism-directed optimization of 3-aminopyrazinone acetamide thrombin inhibitors. Development of an orally bioavailable series containing P1 and P3 pyridines.
J.Med.Chem., 46, 2003
1NM6
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thrombin in complex with selective macrocyclic inhibitor at 1.8A
分子名称: (11S)-11-BENZYL-6-CHLORO-1,2,10,11,12,13,14,15,16,17,18,19-DODECAHYDRO-5,9-METHANO-2,5,8,10,13,17-BENZOHEXAAZACYCLOHENICOSINE-3,24-DIONE, Hirudin, thrombin
著者Nantermet, P.G, Barrow, J.C, Newton, C.L, Pellicore, J.M, Young, M, Lewis, S.D, Lucas, B.J, Krueger, J.A, McMasters, D.R, Yan, Y, Kuo, L.C, Vacca, J.P, Selnick, H.G.
登録日2003-01-09
公開日2003-09-02
最終更新日2017-10-11
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Design and synthesis of potent and selective macrocyclic thrombin inhibitors
Bioorg.Med.Chem.Lett., 13, 2003
1NT1
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thrombin in complex with selective macrocyclic inhibitor
分子名称: (6R,21AS)-17-CHLORO-6-CYCLOHEXYL-2,3,6,7,10,11,19,20-OCTAHYDRO-1H,5H-PYRROLO[1,2-K][1,4,8,11,14]BENZOXATETRAAZA-CYCLOHEPTADECINE-5,8,12,21(9H,13H,21AH)-TETRONE, Hirudin, thrombin
著者Nantermet, P.G, Barrow, J.C, Newton, C.L, Pellicore, J.M, Young, M, Lewis, S.D, Lucas, B.J, Krueger, J.A, McMasters, D.R, Yan, Y, Kuo, L.C, Vacca, J.P, Selnick, H.G.
登録日2003-01-28
公開日2003-09-02
最終更新日2017-10-11
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Design and synthesis of potent and selective macrocyclic thrombin inhibitors
Bioorg.Med.Chem.Lett., 13, 2003
1TA2
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BU of 1ta2 by Molmil
Crystal structure of thrombin in complex with compound 1
分子名称: 1-(2-AMINO-3,3-DIPHENYL-PROPIONYL)-PYRROLIDINE-3-CARBOXYLIC ACID 2,5-DICHLORO-BENZYLAMIDE, Hirudin, thrombin
著者Tucker, T.J, Brady, S.F, Lumma, W.C, Lewis, S.D, Gardel, S.J, Naylor-Olsen, A.M, Yan, Y, Sisko, J.T, Stauffer, K.J, Lucas, B.Y, Lynch, J.J, Cook, J.J, Stranieri, M.T, Holahan, M.A, Lyle, E.A, Baskin, E.P, Chen, I.-W, Dancheck, K.B, Krueger, J.A, Cooper, C.M, Vacca, J.P.
登録日2004-05-19
公開日2004-06-08
最終更新日2017-10-11
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Design and synthesis of a series of potent and orally bioavailable noncovalent thrombin inhibitors that utilize nonbasic groups in the P1 position
J.Med.Chem., 41, 1998
1TA6
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Crystal structure of thrombin in complex with compound 14b
分子名称: 1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-CARBOXYLIC ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)-BENZYLAMIDE, Hirudin, thrombin
著者Tucker, T.J, Brady, S.F, Lumma, W.C, Lewis, S.D, Gardel, S.J, Naylor-Olsen, A.M, Yan, Y, Sisko, J.T, Stauffer, K.J, Lucas, B.Y, Lynch, J.J, Cook, J.J, Stranieri, M.T, Holahan, M.A, Lyle, E.A, Baskin, E.P, Chen, I.-W, Dancheck, K.B, Krueger, J.A, Cooper, C.M, Vacca, J.P.
登録日2004-05-19
公開日2004-06-08
最終更新日2017-10-11
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Design and synthesis of a series of potent and orally bioavailable noncovalent thrombin inhibitors that utilize nonbasic groups in the P1 position
J.Med.Chem., 41, 1998
1YRS
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BU of 1yrs by Molmil
Crystal structure of KSP in complex with inhibitor 1
分子名称: 3-[(5S)-1-ACETYL-3-(2-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-5-YL]PHENOL, ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIF11, ...
著者Cox, C.D, Breslin, M.J, Mariano, B.J, Coleman, P.J, Buser, C.A, Walsh, E.S, Hamilton, K, Kohl, N.E, Torrent, M, Yan, Y, Kuo, L.C, Hartman, G.D.
登録日2005-02-04
公開日2005-04-12
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Kinesin spindle protein (KSP) inhibitors. Part 1: The discovery of 3,5-diaryl-4,5-dihydropyrazoles as potent and selective inhibitors of the mitotic kinesin KSP
BIOORG.MED.CHEM.LETT., 15, 2005
1ZGI
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BU of 1zgi by Molmil
thrombin in complex with an oxazolopyridine inhibitor 21
分子名称: (R)-2-(2-(1H-1,2,4-TRIAZOL-1-YL)BENZYL)-N-(2,2-DIFLUORO-2-(PIPERIDIN-2-YL)ETHYL)OXAZOLO[4,5-C]PYRIDIN-4-AMINE, Hirudin, Thrombin
著者Deng, J.Z, McMasters, D.R, Rabbat, P.M, Williams, P.D, Coburn, C.A, Yan, Y, Kuo, L.C, Lewis, S.D, Lucas, B.J, Krueger, J.A, Strulovici, B, Vacca, J.P, Lyle, T.A, Burgey, C.S.
登録日2005-04-21
公開日2005-09-27
最終更新日2013-03-13
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Development of an oxazolopyridine series of dual thrombin/factor Xa inhibitors via structure-guided lead optimization.
Bioorg.Med.Chem.Lett., 15, 2005
1ZGV
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BU of 1zgv by Molmil
Thrombin in complex with an oxazolopyridine inhibitor 2
分子名称: Hirudin, N7-BUTYL-N2-(5-CHLORO-2-METHYLPHENYL)-5-METHYL[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-2,7-DIAMINE, Thrombin
著者Deng, J.Z, McMasters, D.R, Rabbat, P.M, Williams, P.D, Coburn, C.A, Yan, Y, Kuo, L.C, Lewis, S.D, Lucas, B.J, Krueger, J.A, Strulovici, B, Vacca, J.P, Lyle, T.A, Burgey, C.S.
登録日2005-04-22
公開日2005-09-27
最終更新日2013-03-13
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Development of an oxazolopyridine series of dual thrombin/factor Xa inhibitors via structure-guided lead optimization.
Bioorg.Med.Chem.Lett., 15, 2005
1Z71
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BU of 1z71 by Molmil
thrombin and P2 pyridine N-oxide inhibitor complex structure
分子名称: Hirudin IIIB', L17, thrombin
著者Nantermet, P.G, Burgey, C.S, Robinson, K.A, Pellicore, J.M, Newton, C.L, Deng, J.Z, Lyle, T.A, Selnick, H.G, Lewis, S.D, Lucas, B.J, Krueger, J.A, Miller-Stein, C, White, R.B, Wong, B, McMasters, D.R, Wallace, A.A, Lynch Jr, J.J, Yan, Y, Chen, Z, Kuo, L, Gardell, S.J, Shafer, J.A, Vacca, J.P.
登録日2005-03-23
公開日2005-05-17
最終更新日2017-10-11
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献P(2) pyridine N-oxide thrombin inhibitors: a novel peptidomimetic scaffold
BIOORG.MED.CHEM.LETT., 15, 2005
1ZRB
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BU of 1zrb by Molmil
Thrombin in complex with an azafluorenyl inhibitor 23b
分子名称: 11-peptide hirudin fragment, 3-AZA-9-HYDROXY-9-FLUORENYLCARBONYL-L-PROLYL-2-AMINOMETHYL-5-CHLOROBENZYLAMIDE, N-OXIDE, ...
著者Stauffer, K.J, Williams, P.D, Selnick, H.G, Nantermet, P.G, Newton, C.L, Homnick, C.F, Zrada, M.M, Lewis, S.D, Lucas, B.J, Krueger, J.A, Pietrak, B.L, Lyle, E.A, Singh, R, Miller-Stein, C, White, R.B, Wong, B, Wallace, A.A, Sitko, G.R, Cook, J.J, Holahan, M.A, Stranieri-Michener, M, Leonard, Y.M, Lynch Jr, J.J, McMasters, D.R, Yan, Y.
登録日2005-05-19
公開日2005-06-07
最終更新日2013-03-13
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献9-hydroxyazafluorenes and their use in thrombin inhibitors
J.Med.Chem., 48, 2005
5TIU
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BU of 5tiu by Molmil
Crystal structure of SYK kinase domain with inhibitor
分子名称: 5-{[(2S)-2-aminopropyl]amino}-3-(1H-indol-2-yl)pyrazine-2-carboxamide, Tyrosine-protein kinase SYK
著者Ellis, J.M, Altman, M.D, Cash, B, Haidle, A.M, Kubiak, R.L, Maddess, M.L, Yan, Y, Northrup, A.B.
登録日2016-10-03
公開日2017-01-11
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.49 Å)
主引用文献Carboxamide Spleen Tyrosine Kinase (Syk) Inhibitors: Leveraging Ground State Interactions To Accelerate Optimization.
ACS Med Chem Lett, 7, 2016
4AFX
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BU of 4afx by Molmil
Crystal structure of the reactive loop cleaved ZPI in I2 space group
分子名称: CALCIUM ION, PHOSPHATE ION, PROTEIN Z DEPENDENT PROTEASE INHIBITOR, ...
著者Zhou, A, Yan, Y, Wei, Z.
登録日2012-01-23
公開日2013-01-09
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.09 Å)
主引用文献Structural Basis for Catalytic Activation of Protein Z-Dependent Protease Inhibitor (Zpi) by Protein Z.
Blood, 120, 2012
4AJU
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BU of 4aju by Molmil
Crystal structure of the reactive loop cleaved ZPI in P41 space group
分子名称: 1,2-ETHANEDIOL, PROTEIN Z-DEPENDENT PROTEASE INHIBITOR, SULFATE ION
著者Zhou, A, Yan, Y, Wei, Z.
登録日2012-02-19
公開日2013-01-09
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献Structural Basis for Catalytic Activation of Protein Z-Dependent Protease Inhibitor (Zpi) by Protein Z.
Blood, 120, 2012
6I7K
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BU of 6i7k by Molmil
Crystal structure of monomeric FICD mutant L258D complexed with MgATP
分子名称: ADENOSINE-5'-TRIPHOSPHATE, Adenosine monophosphate-protein transferase FICD, ETHANOL, ...
著者Perera, L.A, Yan, Y, Read, R.J, Ron, D.
登録日2018-11-16
公開日2019-09-25
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.54 Å)
主引用文献An oligomeric state-dependent switch in the ER enzyme FICD regulates AMPylation and deAMPylation of BiP.
Embo J., 38, 2019
6I7J
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BU of 6i7j by Molmil
Crystal structure of monomeric FICD mutant L258D
分子名称: Adenosine monophosphate-protein transferase FICD, DI(HYDROXYETHYL)ETHER, PENTAETHYLENE GLYCOL, ...
著者Perera, L.A, Yan, Y, Read, R.J, Ron, D.
登録日2018-11-16
公開日2019-09-25
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献An oligomeric state-dependent switch in the ER enzyme FICD regulates AMPylation and deAMPylation of BiP.
Embo J., 38, 2019
6I7H
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BU of 6i7h by Molmil
Crystal structure of dimeric FICD mutant K256S
分子名称: Adenosine monophosphate-protein transferase FICD, MAGNESIUM ION
著者Perera, L.A, Yan, Y, Read, R.J, Ron, D.
登録日2018-11-16
公開日2019-09-25
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献An oligomeric state-dependent switch in the ER enzyme FICD regulates AMPylation and deAMPylation of BiP.
Embo J., 38, 2019
6I7I
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BU of 6i7i by Molmil
Crystal structure of dimeric FICD mutant K256A complexed with MgATP
分子名称: 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, ADENOSINE-5'-TRIPHOSPHATE, Adenosine monophosphate-protein transferase FICD, ...
著者Perera, L.A, Yan, Y, Read, R.J, Ron, D.
登録日2018-11-16
公開日2019-09-25
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.33 Å)
主引用文献An oligomeric state-dependent switch in the ER enzyme FICD regulates AMPylation and deAMPylation of BiP.
Embo J., 38, 2019
6I7G
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BU of 6i7g by Molmil
Crystal structure of dimeric wild type FICD complexed with ATP
分子名称: ADENOSINE-5'-TRIPHOSPHATE, Adenosine monophosphate-protein transferase FICD, DI(HYDROXYETHYL)ETHER, ...
著者Perera, L.A, Yan, Y, Read, R.J, Ron, D.
登録日2018-11-16
公開日2019-09-25
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献An oligomeric state-dependent switch in the ER enzyme FICD regulates AMPylation and deAMPylation of BiP.
Embo J., 38, 2019
6I7L
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BU of 6i7l by Molmil
Crystal structure of monomeric FICD mutant L258D complexed with MgAMP-PNP
分子名称: Adenosine monophosphate-protein transferase FICD, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
著者Perera, L.A, Yan, Y, Read, R.J, Ron, D.
登録日2018-11-16
公開日2019-09-25
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.32 Å)
主引用文献An oligomeric state-dependent switch in the ER enzyme FICD regulates AMPylation and deAMPylation of BiP.
Embo J., 38, 2019
6B1B
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BU of 6b1b by Molmil
STRUCTURE OF 4-HYDROXYPHENYLACETATE 3-MONOOXYGENASE (HPAB), OXYGENASE COMPONENT FROM ESCHERICHIA COLI MUTANT XS6 (APO Enzyme)
分子名称: 4-hydroxyphenylacetate 3-monooxygenase, oxygenase subunit, trimethylamine oxide
著者Zhou, D, Kandavelu, P, Wang, B.C, Yan, Y, Rose, J.P.
登録日2017-09-18
公開日2019-05-22
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.944 Å)
主引用文献Structural Insights into Catalytic Versatility of the Flavin-dependent Hydroxylase (HpaB) from Escherichia coli.
Sci Rep, 9, 2019
6EB0
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BU of 6eb0 by Molmil
STRUCTURE OF 4-HYDROXYPHENYLACETATE 3-MONOOXYGENASE (HPAB), OXYGENASE COMPONENT FROM ESCHERICHIA COLI
分子名称: 4-hydroxyphenylacetate 3-monooxygenase, oxygenase subunit, ACETATE ION
著者Zhou, D, Kandavelu, P, Zhang, H, Wang, B.C, Yan, Y, Rose, J.
登録日2018-08-03
公開日2019-05-22
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.37 Å)
主引用文献Structural Insights into Catalytic Versatility of the Flavin-dependent Hydroxylase (HpaB) from Escherichia coli.
Sci Rep, 9, 2019
2X0B
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BU of 2x0b by Molmil
Crystal structure of human angiotensinogen complexed with renin
分子名称: ANGIOTENSINOGEN, RENIN
著者Zhou, A, Wei, Z, Yan, Y, Carrell, R.W, Read, R.J.
登録日2009-12-08
公開日2010-10-20
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (4.33 Å)
主引用文献A Redox Switch in Angiotensinogen Modulates Angiotensin Release.
Nature, 468, 2010

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