1VBP
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![BU of 1vbp by Molmil](/molmil-images/mine/1vbp) | Crystal structure of artocarpin-mannopentose complex | Descriptor: | 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, ... | Authors: | Jeyaprakash, A.A, Srivastav, A, Surolia, A, Vijayan, M. | Deposit date: | 2004-02-28 | Release date: | 2004-06-15 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | 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
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1WS4
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![BU of 1ws4 by Molmil](/molmil-images/mine/1ws4) | Crystal structure of Jacalin- Me-alpha-Mannose complex: Promiscuity vs Specificity | Descriptor: | Agglutinin alpha chain, Agglutinin beta-3 chain, methyl alpha-D-galactopyranoside, ... | Authors: | Jeyaprakash, A.A, Jayashree, G, Mahanta, S.K, Sekar, K, Surolia, A, Vijayan, M. | Deposit date: | 2004-10-31 | Release date: | 2005-03-29 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural basis for the energetics of jacalin-sugar interactions: promiscuity versus specificity J.Mol.Biol., 347, 2005
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1WS5
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![BU of 1ws5 by Molmil](/molmil-images/mine/1ws5) | Crystal structure of Jacalin-Me-alpha-Mannose complex: Promiscuity vs Specificity | Descriptor: | Agglutinin alpha chain, Agglutinin beta-3 chain, methyl alpha-D-mannopyranoside | Authors: | Jeyaprakash, A.A, Jayashree, G, Mahanta, S.K, Sekar, K, Surolia, A, Vijayan, M. | Deposit date: | 2004-10-31 | Release date: | 2005-03-29 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural basis for the energetics of jacalin-sugar interactions: promiscuity versus specificity J.Mol.Biol., 347, 2005
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1VBO
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![BU of 1vbo by Molmil](/molmil-images/mine/1vbo) | Crystal structure of artocarpin-mannotriose complex | Descriptor: | alpha-D-mannopyranose, alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose, artocarpin | Authors: | Jeyaprakash, A.A, Srivastav, A, Surolia, A, Vijayan, M. | Deposit date: | 2004-02-28 | Release date: | 2004-06-15 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | 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
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4R6R
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![BU of 4r6r by Molmil](/molmil-images/mine/4r6r) | Jacalin-carbohydrate interactions. Distortion of the ligand as a determinant of affinity. | Descriptor: | 1,2-ETHANEDIOL, 4-nitrophenyl beta-D-galactopyranoside, Agglutinin alpha chain, ... | Authors: | Abhinav, K.V, Sharma, K, Swaminathan, C.P, Surolia, A, Vijayan, M. | Deposit date: | 2014-08-26 | Release date: | 2015-02-18 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Jacalin-carbohydrate interactions: distortion of the ligand molecule as a determinant of affinity. Acta Crystallogr.,Sect.D, 71, 2015
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4R6Q
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![BU of 4r6q by Molmil](/molmil-images/mine/4r6q) | Jacalin-carbohydrate interactions. Distortion of the ligand as a determinant of affinity. | Descriptor: | 1,2-ETHANEDIOL, Agglutinin alpha chain, Agglutinin beta-3 chain, ... | Authors: | Abhinav, K.V, Sharma, K, Swaminathan, C.P, Surolia, A, Vijayan, M. | Deposit date: | 2014-08-26 | Release date: | 2015-02-18 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Jacalin-carbohydrate interactions: distortion of the ligand molecule as a determinant of affinity. Acta Crystallogr.,Sect.D, 71, 2015
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5QJ2
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![BU of 5qj2 by Molmil](/molmil-images/mine/5qj2) | 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 | Descriptor: | 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, ... | Authors: | Khan, J.A. | Deposit date: | 2018-09-26 | Release date: | 2019-02-06 | Last modified: | 2021-05-12 | Method: | X-RAY DIFFRACTION (2.82 Å) | Cite: | Potent Triazolopyridine Myeloperoxidase Inhibitors. ACS Med Chem Lett, 9, 2018
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4R6O
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![BU of 4r6o by Molmil](/molmil-images/mine/4r6o) | Jacalin-carbohydrate interactions. Distortion of the ligand as a determinant of affinity. | Descriptor: | 1,2-ETHANEDIOL, 4-METHYL-2H-CHROMEN-2-ONE, Agglutinin alpha chain, ... | Authors: | Abhinav, K.V, Sharma, K, Swaminathan, C.P, Surolia, A, Vijayan, M. | Deposit date: | 2014-08-26 | Release date: | 2015-02-18 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Jacalin-carbohydrate interactions: distortion of the ligand molecule as a determinant of affinity. Acta Crystallogr.,Sect.D, 71, 2015
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5QJ3
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![BU of 5qj3 by Molmil](/molmil-images/mine/5qj3) | 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 | Descriptor: | 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, ... | Authors: | Khan, J.A. | Deposit date: | 2018-09-26 | Release date: | 2019-02-06 | Last modified: | 2021-05-12 | Method: | X-RAY DIFFRACTION (2.76 Å) | Cite: | Potent Triazolopyridine Myeloperoxidase Inhibitors. ACS Med Chem Lett, 9, 2018
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4R6P
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![BU of 4r6p by Molmil](/molmil-images/mine/4r6p) | Jacalin-carbohydrate interactions. Distortion of the ligand as a determinant of affinity. | Descriptor: | 1,2-ETHANEDIOL, 4-METHYL-2H-CHROMEN-2-ONE, Agglutinin alpha chain, ... | Authors: | Abhinav, K.V, Sharma, K, Swaminathan, C.P, Surolia, A, Vijayan, M. | Deposit date: | 2014-08-26 | Release date: | 2015-02-18 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Jacalin-carbohydrate interactions: distortion of the ligand molecule as a determinant of affinity. Acta Crystallogr.,Sect.D, 71, 2015
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4R6N
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![BU of 4r6n by Molmil](/molmil-images/mine/4r6n) | Jacalin-carbohydrate interactions. Distortion of the ligand as a determinant of affinity | Descriptor: | 1,2-ETHANEDIOL, Agglutinin alpha chain, Agglutinin beta-3 chain, ... | Authors: | Abhinav, K.V, Sharma, K, Swaminathan, C.P, Surolia, A, Vijayan, M. | Deposit date: | 2014-08-26 | Release date: | 2015-02-18 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Jacalin-carbohydrate interactions: distortion of the ligand molecule as a determinant of affinity. Acta Crystallogr.,Sect.D, 71, 2015
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1R9H
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![BU of 1r9h by Molmil](/molmil-images/mine/1r9h) | |
4BEA
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![BU of 4bea by Molmil](/molmil-images/mine/4bea) | Crystal Structure of eIF4E in Complex with a Stapled Peptide Derivative | Descriptor: | Eukaryotic translation initiation factor 4E, STAPLED EIF4E INTERACTING PEPTIDE | Authors: | Quah, S.T, Lama, D, Verma, C.S, Lane, D.P, Brown, C.J. | Deposit date: | 2013-03-07 | Release date: | 2013-12-11 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.57 Å) | Cite: | Rational Optimization of Conformational Effects Induced by Hydrocarbon Staples in Peptides and Their Binding Interfaces. Sci.Rep., 3, 2013
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5TQG
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![BU of 5tqg by Molmil](/molmil-images/mine/5tqg) | 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 | Descriptor: | (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), ... | Authors: | Wei, A. | Deposit date: | 2016-10-24 | Release date: | 2017-02-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Design and Synthesis of Novel Meta-Linked Phenylglycine Macrocyclic FVIIa Inhibitors. ACS Med Chem Lett, 8, 2017
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2X9F
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![BU of 2x9f by Molmil](/molmil-images/mine/2x9f) | ephB4 kinase domain inhibitor complex | Descriptor: | EPHRIN TYPE-B RECEPTOR 4, MAGNESIUM ION, N^4^-1H-INDAZOL-4-YL-N^2^-[3-(METHYLSULFONYL)PHENYL]PYRIMIDINE-2,4-DIAMINE | Authors: | Read, J, Brassington, C.A, Green, I, McCall, E.J, Valentine, A.L, Barratt, D. | Deposit date: | 2010-03-17 | Release date: | 2010-09-29 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Inhibitors of the Tyrosine Kinase Ephb4. Part 3: Identification of Non-Benzodioxole-Based Kinase Inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
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4UD7
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![BU of 4ud7 by Molmil](/molmil-images/mine/4ud7) | Structure of the stapled peptide YS-02 bound to MDM2 | Descriptor: | MDM2, YS-02 | Authors: | 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. | Deposit date: | 2014-12-08 | Release date: | 2016-01-13 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Benzene Probes in Molecular Dynamics Simulations Reveal Novel Binding Sites for Ligand Design. J Phys Chem Lett, 7, 2016
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4UE1
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![BU of 4ue1 by Molmil](/molmil-images/mine/4ue1) | Structure of the stapled peptide YS-01 bound to MDM2 | Descriptor: | E3 UBIQUITIN-PROTEIN LIGASE MDM2, YS-01 | Authors: | 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. | Deposit date: | 2014-12-14 | Release date: | 2016-01-13 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Benzene Probes in Molecular Dynamics Simulations Reveal Novel Binding Sites for Ligand Design. J Phys Chem Lett, 7, 2016
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5TQF
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![BU of 5tqf by Molmil](/molmil-images/mine/5tqf) | 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 | Descriptor: | (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), ... | Authors: | Wei, A. | Deposit date: | 2016-10-24 | Release date: | 2017-02-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Design and Synthesis of Novel Meta-Linked Phenylglycine Macrocyclic FVIIa Inhibitors. ACS Med Chem Lett, 8, 2017
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5TQE
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![BU of 5tqe by Molmil](/molmil-images/mine/5tqe) | 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 | Descriptor: | (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), ... | Authors: | Wei, A. | Deposit date: | 2016-10-24 | Release date: | 2017-02-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Design and Synthesis of Novel Meta-Linked Phenylglycine Macrocyclic FVIIa Inhibitors. ACS Med Chem Lett, 8, 2017
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5E2O
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![BU of 5e2o by Molmil](/molmil-images/mine/5e2o) | |
5E2P
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![BU of 5e2p by Molmil](/molmil-images/mine/5e2p) | |
5G55
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![BU of 5g55 by Molmil](/molmil-images/mine/5g55) | 3-Quinoline Carboxamides inhibitors of Pi3K | Descriptor: | 6-cyano-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]quinoline-3-carboxamide, PHOSPHATIDYLINOSITOL 4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT GAMMA ISOFORM, SULFATE ION | Authors: | Edman, K, Phillips, C. | Deposit date: | 2016-05-20 | Release date: | 2016-08-03 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Discovery of Novel 3-Quinoline Carboxamides as Potent, Selective and Orally Bioavailable Inhibitors of Ataxia Telangiectasia Mutated (Atm) Kinase. J.Med.Chem., 59, 2016
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1ROW
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![BU of 1row by Molmil](/molmil-images/mine/1row) | Structure of SSP-19, an MSP-domain protein like family member in Caenorhabditis elegans | Descriptor: | MSP-domain protein like family member | Authors: | 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) | Deposit date: | 2003-12-02 | Release date: | 2003-12-23 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure of sperm-specific protein SSP-19 from Caenorhabditis elegans. Acta Crystallogr.,Sect.D, 60, 2004
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1M26
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![BU of 1m26 by Molmil](/molmil-images/mine/1m26) | Crystal structure of jacalin-T-antigen complex | Descriptor: | Jacalin, alpha chain, beta chain, ... | Authors: | Jeyaprakash, A.A, Rani, P.G, Reddy, G.B, Banumathi, S, Betzel, C, Surolia, A, Vijayan, M. | Deposit date: | 2002-06-21 | Release date: | 2002-10-12 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Crystal structure of the jacalin-T-antigen complex and a
comparative study of lectin-T-antigen complexs J.Mol.Biol., 321, 2002
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2XVD
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![BU of 2xvd by Molmil](/molmil-images/mine/2xvd) | ephB4 kinase domain inhibitor complex | Descriptor: | 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 | Authors: | Read, J, Brassington, C.A, Green, I, McCall, E.J, Valentine, A.L. | Deposit date: | 2010-10-25 | Release date: | 2011-06-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | 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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