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1VBP
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BU of 1vbp by Molmil
Crystal structure of artocarpin-mannopentose complex
分子名称: SULFATE ION, alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose, alpha-D-mannopyranose-(1-3)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]alpha-D-mannopyranose, ...
著者Jeyaprakash, A.A, Srivastav, A, Surolia, A, Vijayan, M.
登録日2004-02-28
公開日2004-06-15
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (3.5 Å)
主引用文献Structural basis for the carbohydrate specificities of artocarpin: variation in the length of a loop as a strategy for generating ligand specificity
J.Mol.Biol., 338, 2004
1WS4
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BU of 1ws4 by Molmil
Crystal structure of Jacalin- Me-alpha-Mannose complex: Promiscuity vs Specificity
分子名称: Agglutinin alpha chain, Agglutinin beta-3 chain, methyl alpha-D-galactopyranoside, ...
著者Jeyaprakash, A.A, Jayashree, G, Mahanta, S.K, Sekar, K, Surolia, A, Vijayan, M.
登録日2004-10-31
公開日2005-03-29
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structural basis for the energetics of jacalin-sugar interactions: promiscuity versus specificity
J.Mol.Biol., 347, 2005
1WS5
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BU of 1ws5 by Molmil
Crystal structure of Jacalin-Me-alpha-Mannose complex: Promiscuity vs Specificity
分子名称: Agglutinin alpha chain, Agglutinin beta-3 chain, methyl alpha-D-mannopyranoside
著者Jeyaprakash, A.A, Jayashree, G, Mahanta, S.K, Sekar, K, Surolia, A, Vijayan, M.
登録日2004-10-31
公開日2005-03-29
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structural basis for the energetics of jacalin-sugar interactions: promiscuity versus specificity
J.Mol.Biol., 347, 2005
1VBO
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BU of 1vbo by Molmil
Crystal structure of artocarpin-mannotriose complex
分子名称: alpha-D-mannopyranose, alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose, artocarpin
著者Jeyaprakash, A.A, Srivastav, A, Surolia, A, Vijayan, M.
登録日2004-02-28
公開日2004-06-15
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Structural basis for the carbohydrate specificities of artocarpin: variation in the length of a loop as a strategy for generating ligand specificity
J.Mol.Biol., 338, 2004
4R6R
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BU of 4r6r by Molmil
Jacalin-carbohydrate interactions. Distortion of the ligand as a determinant of affinity.
分子名称: 1,2-ETHANEDIOL, 4-nitrophenyl beta-D-galactopyranoside, Agglutinin alpha chain, ...
著者Abhinav, K.V, Sharma, K, Swaminathan, C.P, Surolia, A, Vijayan, M.
登録日2014-08-26
公開日2015-02-18
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.38 Å)
主引用文献Jacalin-carbohydrate interactions: distortion of the ligand molecule as a determinant of affinity.
Acta Crystallogr.,Sect.D, 71, 2015
4R6Q
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BU of 4r6q by Molmil
Jacalin-carbohydrate interactions. Distortion of the ligand as a determinant of affinity.
分子名称: 1,2-ETHANEDIOL, Agglutinin alpha chain, Agglutinin beta-3 chain, ...
著者Abhinav, K.V, Sharma, K, Swaminathan, C.P, Surolia, A, Vijayan, M.
登録日2014-08-26
公開日2015-02-18
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Jacalin-carbohydrate interactions: distortion of the ligand molecule as a determinant of affinity.
Acta Crystallogr.,Sect.D, 71, 2015
5QJ2
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BU of 5qj2 by Molmil
CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) OMPLEX WITH COMPOUND-20 AKA 7-((3-(1-METHYL-1H-PYRAZOL-3- YL)BENZYL)OXY)- 1H-[1,2,3]TRIAZOLO[4,5-B]PYRIDIN-5-AMINE
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 7-{[3-(1-methyl-1H-pyrazol-3-yl)phenyl]methoxy}-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine, CALCIUM ION, ...
著者Khan, J.A.
登録日2018-09-26
公開日2019-02-06
最終更新日2021-05-12
実験手法X-RAY DIFFRACTION (2.82 Å)
主引用文献Potent Triazolopyridine Myeloperoxidase Inhibitors.
ACS Med Chem Lett, 9, 2018
4R6O
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BU of 4r6o by Molmil
Jacalin-carbohydrate interactions. Distortion of the ligand as a determinant of affinity.
分子名称: 1,2-ETHANEDIOL, 4-METHYL-2H-CHROMEN-2-ONE, Agglutinin alpha chain, ...
著者Abhinav, K.V, Sharma, K, Swaminathan, C.P, Surolia, A, Vijayan, M.
登録日2014-08-26
公開日2015-02-18
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Jacalin-carbohydrate interactions: distortion of the ligand molecule as a determinant of affinity.
Acta Crystallogr.,Sect.D, 71, 2015
5QJ3
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BU of 5qj3 by Molmil
CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH COMPOUND-24 AKA 7-({4-CHLORO-3'-FLUORO-[1,1'- BIPHENYL]-3-YL}METHOXY)-3H-[1,2,3]TRIAZOLO[4,5-B]PYRIDIN- 5-AMINE
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 7-[(4-chloro-3'-fluoro[1,1'-biphenyl]-3-yl)methoxy]-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine, ...
著者Khan, J.A.
登録日2018-09-26
公開日2019-02-06
最終更新日2021-05-12
実験手法X-RAY DIFFRACTION (2.76 Å)
主引用文献Potent Triazolopyridine Myeloperoxidase Inhibitors.
ACS Med Chem Lett, 9, 2018
4R6P
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BU of 4r6p by Molmil
Jacalin-carbohydrate interactions. Distortion of the ligand as a determinant of affinity.
分子名称: 1,2-ETHANEDIOL, 4-METHYL-2H-CHROMEN-2-ONE, Agglutinin alpha chain, ...
著者Abhinav, K.V, Sharma, K, Swaminathan, C.P, Surolia, A, Vijayan, M.
登録日2014-08-26
公開日2015-02-18
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Jacalin-carbohydrate interactions: distortion of the ligand molecule as a determinant of affinity.
Acta Crystallogr.,Sect.D, 71, 2015
4R6N
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BU of 4r6n by Molmil
Jacalin-carbohydrate interactions. Distortion of the ligand as a determinant of affinity
分子名称: 1,2-ETHANEDIOL, Agglutinin alpha chain, Agglutinin beta-3 chain, ...
著者Abhinav, K.V, Sharma, K, Swaminathan, C.P, Surolia, A, Vijayan, M.
登録日2014-08-26
公開日2015-02-18
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.67 Å)
主引用文献Jacalin-carbohydrate interactions: distortion of the ligand molecule as a determinant of affinity.
Acta Crystallogr.,Sect.D, 71, 2015
1R9H
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BU of 1r9h by Molmil
Structural Genomics of C.elegans: FKBP-type Peptidylprolyl Isomerase
分子名称: FK506 Binding protein family
著者Li, S, Southeast Collaboratory for Structural Genomics (SECSG)
登録日2003-10-29
公開日2003-12-02
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Structural Genomics of C.elegans: FKBP-type Peptidylprolyl Isomerase
To be Published
4BEA
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BU of 4bea by Molmil
Crystal Structure of eIF4E in Complex with a Stapled Peptide Derivative
分子名称: Eukaryotic translation initiation factor 4E, STAPLED EIF4E INTERACTING PEPTIDE
著者Quah, S.T, Lama, D, Verma, C.S, Lane, D.P, Brown, C.J.
登録日2013-03-07
公開日2013-12-11
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.57 Å)
主引用文献Rational Optimization of Conformational Effects Induced by Hydrocarbon Staples in Peptides and Their Binding Interfaces.
Sci.Rep., 3, 2013
5TQG
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BU of 5tqg by Molmil
Factor VIIa in complex with the inhibitor (5R,11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-(cyclopropylsulfonyl)-7-(2,2-difluoroethoxy)-5,13-dimethyl-2,13-diazatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione
分子名称: (5R,11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-(cyclopropylsulfonyl)-7-(2,2-difluoroethoxy)-5,13-dimethyl-2,13-diazatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione, CALCIUM ION, Factor VIIa (Heavy Chain), ...
著者Wei, A.
登録日2016-10-24
公開日2017-02-01
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Design and Synthesis of Novel Meta-Linked Phenylglycine Macrocyclic FVIIa Inhibitors.
ACS Med Chem Lett, 8, 2017
2X9F
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BU of 2x9f by Molmil
ephB4 kinase domain inhibitor complex
分子名称: EPHRIN TYPE-B RECEPTOR 4, MAGNESIUM ION, N^4^-1H-INDAZOL-4-YL-N^2^-[3-(METHYLSULFONYL)PHENYL]PYRIMIDINE-2,4-DIAMINE
著者Read, J, Brassington, C.A, Green, I, McCall, E.J, Valentine, A.L, Barratt, D.
登録日2010-03-17
公開日2010-09-29
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Inhibitors of the Tyrosine Kinase Ephb4. Part 3: Identification of Non-Benzodioxole-Based Kinase Inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
4UD7
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BU of 4ud7 by Molmil
Structure of the stapled peptide YS-02 bound to MDM2
分子名称: MDM2, YS-02
著者Tan, Y.S, Reeks, J, Brown, C.J, Jennings, C.E, Eapen, R.S, Tng, Q.S, Thean, D, Ying, Y.T, Gago, F.J.F, Lane, D.P, Noble, M.E.M, Verma, C.
登録日2014-12-08
公開日2016-01-13
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Benzene Probes in Molecular Dynamics Simulations Reveal Novel Binding Sites for Ligand Design.
J Phys Chem Lett, 7, 2016
4UE1
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BU of 4ue1 by Molmil
Structure of the stapled peptide YS-01 bound to MDM2
分子名称: E3 UBIQUITIN-PROTEIN LIGASE MDM2, YS-01
著者Tan, Y.S, Reeks, J, Brown, C.J, Jennings, C.E, Eapen, R.S, Tng, Q.S, Thean, D, Ying, Y.T, Gago, F.J.F, Lane, D.P, Noble, M.E.M, Verma, C.
登録日2014-12-14
公開日2016-01-13
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Benzene Probes in Molecular Dynamics Simulations Reveal Novel Binding Sites for Ligand Design.
J Phys Chem Lett, 7, 2016
5TQF
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BU of 5tqf by Molmil
Factor VIIa in complex with the inhibitor (11R)-11-[(1-aminoisoquinolin-6-yl)amino]-16-(cyclopropylsulfonyl)-13-methyl-2,13-diazatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione
分子名称: (11R)-11-[(1-aminoisoquinolin-6-yl)amino]-16-(cyclopropylsulfonyl)-13-methyl-2,13-diazatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione, CALCIUM ION, Factor VIIa (Heavy Chain), ...
著者Wei, A.
登録日2016-10-24
公開日2017-02-01
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Design and Synthesis of Novel Meta-Linked Phenylglycine Macrocyclic FVIIa Inhibitors.
ACS Med Chem Lett, 8, 2017
5TQE
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BU of 5tqe by Molmil
Factor VIIa in complex with the inhibitor (5R)-5-[(1-aminoisoquinolin-6-yl)amino]-19-(cyclopropylsulfonyl)-3-methyl-13-oxa-3,15-diazatricyclo[14.3.1.1~6,10~]henicosa-1(20),6(21),7,9,16,18-hexaene-4,14-dione
分子名称: (5R)-5-[(1-aminoisoquinolin-6-yl)amino]-19-(cyclopropylsulfonyl)-3-methyl-13-oxa-3,15-diazatricyclo[14.3.1.1~6,10~]henicosa-1(20),6(21),7,9,16,18-hexaene-4,14-dione, CALCIUM ION, Factor VIIa (Heavy Chain), ...
著者Wei, A.
登録日2016-10-24
公開日2017-02-01
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Design and Synthesis of Novel Meta-Linked Phenylglycine Macrocyclic FVIIa Inhibitors.
ACS Med Chem Lett, 8, 2017
5E2O
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BU of 5e2o by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR 4-[(N-{(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}-L-phenylalanyl)amino]benzoic acid
分子名称: 1,2-ETHANEDIOL, 4-[(N-{(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}-L-phenylalanyl)amino]benzoic acid, Coagulation factor XIa light chain, ...
著者Wei, A.
登録日2015-10-01
公開日2015-12-09
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.08 Å)
主引用文献Novel phenylalanine derived diamides as Factor XIa inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
5E2P
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BU of 5e2p by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR N-[(1S)-1-benzyl-2-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide
分子名称: 1,2-ETHANEDIOL, Coagulation factor XIa light chain, N-[(1S)-1-benzyl-2-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide, ...
著者Wei, A.
登録日2015-10-01
公開日2015-12-09
最終更新日2016-01-20
実験手法X-RAY DIFFRACTION (2.11 Å)
主引用文献Novel phenylalanine derived diamides as Factor XIa inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
5G55
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BU of 5g55 by Molmil
3-Quinoline Carboxamides inhibitors of Pi3K
分子名称: 6-cyano-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]quinoline-3-carboxamide, PHOSPHATIDYLINOSITOL 4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT GAMMA ISOFORM, SULFATE ION
著者Edman, K, Phillips, C.
登録日2016-05-20
公開日2016-08-03
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献Discovery of Novel 3-Quinoline Carboxamides as Potent, Selective and Orally Bioavailable Inhibitors of Ataxia Telangiectasia Mutated (Atm) Kinase.
J.Med.Chem., 59, 2016
1ROW
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BU of 1row by Molmil
Structure of SSP-19, an MSP-domain protein like family member in Caenorhabditis elegans
分子名称: MSP-domain protein like family member
著者Schormann, N, Symersky, J, Carson, M, Luo, M, Lin, G, Li, S, Qiu, S, Arabashi, A, Bunzel, B, Luo, D, Nagy, L, Gray, R, Luan, C.-H, Zhang, J, Lu, S, DeLucas, L, Southeast Collaboratory for Structural Genomics (SECSG)
登録日2003-12-02
公開日2003-12-23
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structure of sperm-specific protein SSP-19 from Caenorhabditis elegans.
Acta Crystallogr.,Sect.D, 60, 2004
1M26
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BU of 1m26 by Molmil
Crystal structure of jacalin-T-antigen complex
分子名称: Jacalin, alpha chain, beta chain, ...
著者Jeyaprakash, A.A, Rani, P.G, Reddy, G.B, Banumathi, S, Betzel, C, Surolia, A, Vijayan, M.
登録日2002-06-21
公開日2002-10-12
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (1.62 Å)
主引用文献Crystal structure of the jacalin-T-antigen complex and a comparative study of lectin-T-antigen complexs
J.Mol.Biol., 321, 2002
2XVD
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BU of 2xvd by Molmil
ephB4 kinase domain inhibitor complex
分子名称: EPHRIN TYPE-B RECEPTOR 4, MAGNESIUM ION, {4-METHYL-3-[(1-METHYLETHYL)(2-{[3-(METHYLSULFONYL)-5-MORPHOLIN-4-YLPHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENYL}METHANOL
著者Read, J, Brassington, C.A, Green, I, McCall, E.J, Valentine, A.L.
登録日2010-10-25
公開日2011-06-08
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Inhibitors of the Tyrosine Kinase Ephb4. Part 4: Discovery and Optimization of a Benzylic Alcohol Series.
Bioorg.Med.Chem.Lett., 21, 2011

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