4ZZ2
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![BU of 4zz2 by Molmil](/molmil-images/mine/4zz2) | HUMAN GAR TRANSFORMYLASE IN COMPLEX WITH GAR AND (S)-2-({5-[3-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-6-YL)-PROPYL]-THIOPHENE-3-CARBONYL}-AMINO)-PENTANEDIOIC ACID | Descriptor: | (S)-2-({5-[3-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)-propyl]-thiophene-3-carbonyl}-amino)-pentanedioic acid, GLYCINAMIDE RIBONUCLEOTIDE, Trifunctional purine biosynthetic protein adenosine-3 | Authors: | Deis, S.M, Dann III, C.E. | Deposit date: | 2015-05-22 | Release date: | 2015-12-16 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.451 Å) | Cite: | 6-Substituted Pyrrolo[2,3-d]pyrimidine Thienoyl Regioisomers as Targeted Antifolates for Folate Receptor alpha and the Proton-Coupled Folate Transporter in Human Tumors. J.Med.Chem., 58, 2015
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5CBE
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![BU of 5cbe by Molmil](/molmil-images/mine/5cbe) | E10 in complex with CXCL13 | Descriptor: | 1,2-ETHANEDIOL, C-X-C motif chemokine 13, E10 heavy chain, ... | Authors: | Tu, C, Bard, J, Mosyak, L. | Deposit date: | 2015-06-30 | Release date: | 2015-11-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | A Combination of Structural and Empirical Analyses Delineates the Key Contacts Mediating Stability and Affinity Increases in an Optimized Biotherapeutic Single-chain Fv (scFv). J. Biol. Chem., 291, 2016
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4ZZ1
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![BU of 4zz1 by Molmil](/molmil-images/mine/4zz1) | HUMAN GAR TRANSFORMYLASE IN COMPLEX WITH GAR AND (S)-2-({4-[3-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-6-YL)-PROPYL]-THIOPHENE-2-CARBONYL}-AMINO)-PENTANEDIOIC ACID | Descriptor: | (S)-2-({4-[3-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)-propyl]-thiophene-2-carbonyl}-amino)-pentanedioic acid, GLYCINAMIDE RIBONUCLEOTIDE, Trifunctional purine biosynthetic protein adenosine-3 | Authors: | Deis, S.M, Dann III, C.E. | Deposit date: | 2015-05-22 | Release date: | 2015-12-16 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.351 Å) | Cite: | 6-Substituted Pyrrolo[2,3-d]pyrimidine Thienoyl Regioisomers as Targeted Antifolates for Folate Receptor alpha and the Proton-Coupled Folate Transporter in Human Tumors. J.Med.Chem., 58, 2015
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5C2B
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![BU of 5c2b by Molmil](/molmil-images/mine/5c2b) | anti-CXCL13 parental scFv - 3B4 | Descriptor: | CHLORIDE ION, scFv 3B4 | Authors: | Tu, C, Bard, J, Mosyak, L. | Deposit date: | 2015-06-15 | Release date: | 2015-11-04 | Last modified: | 2020-06-17 | Method: | X-RAY DIFFRACTION (1.4049 Å) | Cite: | Optimization of a scFv-based biotherapeutic by CDR side-chain clash repair To Be Published
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5C6W
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![BU of 5c6w by Molmil](/molmil-images/mine/5c6w) | anti-CXCL13 scFv - E10 | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Tu, C, Bard, J, Mosyak, L. | Deposit date: | 2015-06-23 | Release date: | 2015-11-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Optimization of a scFv-based biotherapeutic by CDR side-chain clash repair To Be Published
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5CBA
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![BU of 5cba by Molmil](/molmil-images/mine/5cba) | 3B4 in complex with CXCL13 - 3B4-CXCL13 | Descriptor: | 1,2-ETHANEDIOL, 3b4 heavy chain, 3b4 light chain, ... | Authors: | Tu, C, Bard, J, Mosyak, L. | Deposit date: | 2015-06-30 | Release date: | 2015-11-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | A Combination of Structural and Empirical Analyses Delineates the Key Contacts Mediating Stability and Affinity Increases in an Optimized Biotherapeutic Single-chain Fv (scFv). J. Biol. Chem., 291, 2016
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6FTU
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![BU of 6ftu by Molmil](/molmil-images/mine/6ftu) | Structure of a Quadruplex forming sequence from D. discoideum | Descriptor: | DNA (26-MER), POTASSIUM ION | Authors: | Guedin, A, Linda, L, Armane, S, Lacroix, L, Mergny, J.L, Thore, S, Yatsunyk, L.A. | Deposit date: | 2018-02-23 | Release date: | 2018-04-18 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Quadruplexes in 'Dicty': crystal structure of a four-quartet G-quadruplex formed by G-rich motif found in the Dictyostelium discoideum genome. Nucleic Acids Res., 46, 2018
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8E1X
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![BU of 8e1x by Molmil](/molmil-images/mine/8e1x) | FGFR2 kinase domain in complex with a Pyrazolo[1,5-a]pyrimidine analog (Compound 29) | Descriptor: | (5M)-N-methyl-5-{(6M,8S)-5-{[(3S)-oxolan-3-yl]amino}-6-[1-(propan-2-yl)-1H-pyrazol-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl}pyridine-3-carboxamide, Fibroblast growth factor receptor 2 | Authors: | Lei, H.-T, Epling, L.B, Deller, M.C. | Deposit date: | 2022-08-11 | Release date: | 2022-11-23 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.68 Å) | Cite: | Discovery of Potent and Selective Inhibitors of Wild-Type and Gatekeeper Mutant Fibroblast Growth Factor Receptor (FGFR) 2/3. J.Med.Chem., 65, 2022
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5FCS
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![BU of 5fcs by Molmil](/molmil-images/mine/5fcs) | Diabody | Descriptor: | Diabody, SULFATE ION | Authors: | Mosyak, L, Root, A. | Deposit date: | 2015-12-15 | Release date: | 2016-12-14 | Last modified: | 2019-11-13 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Development of PF-06671008, a Highly Potent Anti-P-cadherin/Anti-CD3 Bispecific DART Molecule with Extended Half-Life for the Treatment of Cancer. Antibodies, 5, 2016
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7N18
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![BU of 7n18 by Molmil](/molmil-images/mine/7n18) | Clostridium botulinum Neurotoxin Serotype A Light Chain Inhibited by a Chiral Hydroxamic Acid | Descriptor: | (3R)-3-(4-chlorophenyl)-N,5-dihydroxypentanamide, (3S)-3-(4-chlorophenyl)-N,5-dihydroxypentanamide, Botulinum neurotoxin type A, ... | Authors: | Silvaggi, N.R, Allen, K.N. | Deposit date: | 2021-05-27 | Release date: | 2022-07-06 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Use of Crystallography and Molecular Modeling for the Inhibition of the Botulinum Neurotoxin A Protease. Acs Med.Chem.Lett., 12, 2021
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5ZYS
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![BU of 5zys by Molmil](/molmil-images/mine/5zys) | Structure of Nephrin/MAGI1 complex | Descriptor: | Membrane-associated guanylate kinase, WW and PDZ domain-containing protein 1, Nephrin | Authors: | Weng, Z.F, Shng, Y, Zhu, J.W, Zhang, R.G. | Deposit date: | 2018-05-28 | Release date: | 2019-01-23 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Structural Basis of Highly Specific Interaction between Nephrin and MAGI1 in Slit Diaphragm Assembly and Signaling. J. Am. Soc. Nephrol., 29, 2018
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4K80
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![BU of 4k80 by Molmil](/molmil-images/mine/4k80) | Crystal structure of human ceramide-1-phosphate transfer protein (CPTP) in complex with 2:0 ceramide-1-phosphate (2:0-C1P) | Descriptor: | (2S,3R,4E)-2-(acetylamino)-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate, Glycolipid transfer protein domain-containing protein 1 | Authors: | Simanshu, D.K, Brown, R.E, Patel, D.J. | Deposit date: | 2013-04-17 | Release date: | 2013-07-17 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.051 Å) | Cite: | Non-vesicular trafficking by a ceramide-1-phosphate transfer protein regulates eicosanoids. Nature, 500, 2013
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4KBR
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4K84
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![BU of 4k84 by Molmil](/molmil-images/mine/4k84) | Crystal structure of human ceramide-1-phosphate transfer protein (CPTP) in complex with 16:0 ceramide-1-phosphate (16:0-C1P) | Descriptor: | (2S,3R,4E)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate, Glycolipid transfer protein domain-containing protein 1 | Authors: | Simanshu, D.K, Brown, R.E, Patel, D.J. | Deposit date: | 2013-04-17 | Release date: | 2013-07-17 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.897 Å) | Cite: | Non-vesicular trafficking by a ceramide-1-phosphate transfer protein regulates eicosanoids. Nature, 500, 2013
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1RSM
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![BU of 1rsm by Molmil](/molmil-images/mine/1rsm) | THE 2-ANGSTROMS RESOLUTION STRUCTURE OF A THERMOSTABLE RIBONUCLEASE A CHEMICALLY CROSS-LINKED BETWEEN LYSINE RESIDUES 7 AND 41 | Descriptor: | DINITROPHENYLENE, RIBONUCLEASE A | Authors: | Weber, P.C, Sheriff, S, Ohlendorf, D.H, Finzel, B.C, Salemme, F.R. | Deposit date: | 1985-08-27 | Release date: | 1986-01-21 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The 2-A resolution structure of a thermostable ribonuclease A chemically cross-linked between lysine residues 7 and 41. Proc.Natl.Acad.Sci.USA, 82, 1985
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6E7I
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![BU of 6e7i by Molmil](/molmil-images/mine/6e7i) | Human ppGalNAcT2 I253A/L310A Mutant with EA2 and UDP | Descriptor: | EA2, MANGANESE (II) ION, Polypeptide N-acetylgalactosaminyltransferase 2, ... | Authors: | Bertozzi, C.R, Schumann, B, Agbay, A.J. | Deposit date: | 2018-07-26 | Release date: | 2020-01-29 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Bump-and-Hole Engineering Identifies Specific Substrates of Glycosyltransferases in Living Cells. Mol.Cell, 78, 2020
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3HNB
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3HNY
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![BU of 3hny by Molmil](/molmil-images/mine/3hny) | |
6LON
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![BU of 6lon by Molmil](/molmil-images/mine/6lon) | Crystal structure of HPSG | Descriptor: | (2~{S})-2,3-bis(oxidanyl)propane-1-sulfonic acid, GLYCEROL, PFL2/glycerol dehydratase family glycyl radical enzyme, ... | Authors: | Liu, J, Zhang, Y, Yuchi, Z. | Deposit date: | 2020-01-06 | Release date: | 2020-06-24 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Two radical-dependent mechanisms for anaerobic degradation of the globally abundant organosulfur compound dihydroxypropanesulfonate. Proc.Natl.Acad.Sci.USA, 117, 2020
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3HOB
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1XJD
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![BU of 1xjd by Molmil](/molmil-images/mine/1xjd) | |
8IA7
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![BU of 8ia7 by Molmil](/molmil-images/mine/8ia7) | Structural insights into human brain gut peptide cholecystokinin receptors | Descriptor: | CCK-8, Gastrin/cholecystokinin type B receptor, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | Authors: | Ding, Y, Zhang, H, Liao, Y, Chen, L, Ji, S. | Deposit date: | 2023-02-08 | Release date: | 2023-12-06 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Structural insights into human brain-gut peptide cholecystokinin receptors. Cell Discov, 8, 2022
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3K45
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![BU of 3k45 by Molmil](/molmil-images/mine/3k45) | Alternate Binding Modes Observed for the E- and Z-isomers of 2,4-Diaminofuro[2,3d]pyrimidines as Ternary Complexes with NADPH and Mouse Dihydrofolate Reductase | Descriptor: | 5-[(1Z)-2-(2-methoxyphenyl)prop-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Cody, V. | Deposit date: | 2009-10-05 | Release date: | 2009-10-13 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Design, synthesis, and X-ray crystal structures of 2,4-diaminofuro[2,3-d]pyrimidines as multireceptor tyrosine kinase and dihydrofolate reductase inhibitors. Bioorg.Med.Chem., 17, 2009
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3K47
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![BU of 3k47 by Molmil](/molmil-images/mine/3k47) | Alternate Binding Modes Observed for the E- and Z-Isomers of 2,4-Diaminofuro[2,3-d]pyrimidines as Ternary Complexes with NADPH and Mouse Dihydrofolate Reductase | Descriptor: | 5-[(1E)-2-(2-methoxyphenyl)prop-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Cody, V, Pace, J, Queener, S.F, Gangjee, A. | Deposit date: | 2009-10-05 | Release date: | 2009-10-13 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Design, synthesis, and X-ray crystal structures of 2,4-diaminofuro[2,3-d]pyrimidines as multireceptor tyrosine kinase and dihydrofolate reductase inhibitors. Bioorg.Med.Chem., 17, 2009
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6NQT
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![BU of 6nqt by Molmil](/molmil-images/mine/6nqt) | GalNac-T2 soaked with UDP-sugar | Descriptor: | MANGANESE (II) ION, Polypeptide N-acetylgalactosaminyltransferase 2, [[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{R},6~{R})-3-(hex-5-ynoylamino)-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl] hydrogen phosphate | Authors: | Fernandez, D, Bertozzi, C.R, Schumann, B, Agbay, A. | Deposit date: | 2019-01-21 | Release date: | 2020-01-29 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.05 Å) | Cite: | Bump-and-Hole Engineering Identifies Specific Substrates of Glycosyltransferases in Living Cells. Mol.Cell, 78, 2020
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