1O71
| Crystal structure of the water-soluble state of the pore-forming cytolysin Sticholysin II complexed with glycerol | Descriptor: | GLYCEROL, STICHOLYSIN II | Authors: | Mancheno, J.M, Martinez-Ripoll, M, Gavilanes, J.G, Hermoso, J.A. | Deposit date: | 2002-10-23 | Release date: | 2003-11-13 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Crystal and Electron Microscopy Structures of Sticholysin II Actinoporin Reveal Insights Into the Mechanism of Membrane Pore Formation Structure, 11, 2003
|
|
6X4C
| Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)-4-fluorophenoxy)-5,8-dimethyl-2-naphthonitrile (JLJ658), a Non-nucleoside Inhibitor | Descriptor: | 7-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-5,8-dimethylnaphthalene-2-carbonitrile, Reverse transcriptase/ribonuclease H, p51 RT | Authors: | Chan, A.H, Duong, V.N, Ippolito, J.A, Jorgensen, W.L, Anderson, K.S. | Deposit date: | 2020-05-22 | Release date: | 2020-07-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.861 Å) | Cite: | Structural investigation of 2-naphthyl phenyl ether inhibitors bound to WT and Y181C reverse transcriptase highlights key features of the NNRTI binding site. Protein Sci., 29, 2020
|
|
3G0B
| Crystal structure of dipeptidyl peptidase IV in complex with TAK-322 | Descriptor: | 2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl}methyl)benzonitrile, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Zhang, Z, Wallace, M.B, Feng, J, Stafford, J.A, Kaldor, S.W, Shi, L, Skene, R.J, Aertgeerts, K, Lee, B, Jennings, A, Xu, R, Kassel, D, Webb, D.R, Gwaltney, S.L. | Deposit date: | 2009-01-27 | Release date: | 2010-02-16 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Design and Synthesis of Pyrimidinone and Pyrimidinedione Inhibitors of Dipeptidyl Peptidase IV. J.Med.Chem., 54, 2011
|
|
6BQ1
| Human PI4KIIIa lipid kinase complex | Descriptor: | 5-{2-amino-1-[4-(morpholin-4-yl)phenyl]-1H-benzimidazol-6-yl}-N-(2-fluorophenyl)-2-methoxypyridine-3-sulfonamide, Phosphatidylinositol 4-kinase III alpha (PI4KA), Protein FAM126A, ... | Authors: | Lees, J.A, Zhang, Y, Oh, M, Schauder, C.M, Yu, X, Baskin, J, Dobbs, K, Notarangelo, L.D, Camilli, P.D, Walz, T, Reinisch, K.M. | Deposit date: | 2017-11-27 | Release date: | 2017-12-13 | Last modified: | 2024-03-13 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | Architecture of the human PI4KIII alpha lipid kinase complex. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
|
|
1OC0
| plasminogen activator inhibitor-1 complex with somatomedin B domain of vitronectin | Descriptor: | PLASMINOGEN ACTIVATOR INHIBITOR-1, VITRONECTIN | Authors: | Read, R.J, Zhou, A, Huntington, J.A, Pannu, N.S, Carrell, R.W. | Deposit date: | 2003-02-03 | Release date: | 2003-06-19 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | How Vitronectin Binds Pai-1 to Modulate Fibrinolysis and Cell Migration Nat.Struct.Biol., 10, 2003
|
|
3DP9
| Crystal structure of Vibrio cholerae 5'-methylthioadenosine/S-adenosyl homocysteine nucleosidase (MTAN) complexed with butylthio-DADMe-Immucillin A | Descriptor: | (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(butylsulfanyl)methyl]pyrrolidin-3-ol, IODIDE ION, MTA/SAH nucleosidase | Authors: | Ho, M, Gutierrez, J.A, Crowder, T, Rinaldo-Matthis, A, Almo, S.C, Schramm, V.L. | Deposit date: | 2008-07-07 | Release date: | 2009-03-10 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Transition state analogs of 5'-methylthioadenosine nucleosidase disrupt quorum sensing. Nat.Chem.Biol., 5, 2009
|
|
6WGW
| CYP101D1 D259E Hydroxycamphor bound | Descriptor: | 5-EXO-HYDROXYCAMPHOR, CAMPHOR, Cytochrome P450 101D1, ... | Authors: | Amaya, J.A, Poulos, T.L, Batabyal, D. | Deposit date: | 2020-04-06 | Release date: | 2020-07-08 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Proton Relay Network in the Bacterial P450s: CYP101A1 and CYP101D1. Biochemistry, 59, 2020
|
|
1ODT
| cephalosporin C deacetylase mutated, in complex with acetate | Descriptor: | ACETATE ION, CEPHALOSPORIN C DEACETYLASE | Authors: | Vincent, F, Charnock, S.J, Verschueren, K.H.G, Turkenburg, J.P, Scott, D.J, Offen, W.A, Roberts, S, Pell, G, Gilbert, H.J, Brannigan, J.A, Davies, G.J. | Deposit date: | 2003-02-20 | Release date: | 2003-07-10 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Multifunctional Xylooligosaccharide/Cephalosporin C Deacetylase Revealed by the Hexameric Structure of the Bacillus Subtilis Enzyme at 1.9A Resolution J.Mol.Biol., 330, 2003
|
|
1OBA
| Multimodular Pneumococcal Cell Wall Endolysin from phage Cp-1 complexed with choline | Descriptor: | CHOLINE ION, LYSOZYME | Authors: | Hermoso, J.A, Monterroso, B, Albert, A, Garcia, P, Menendez, M, Martinez-Ripoll, M, Garcia, J.L. | Deposit date: | 2003-01-29 | Release date: | 2003-10-17 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Structural Basis for Selective Recognition of Pneumococcal Cell Wall by Modular Endolysin from Phage Cp-1. Structure, 11, 2003
|
|
3DY0
| Crystal Structure of Cleaved PCI Bound to Heparin | Descriptor: | 2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid, C-terminus Plasma serine protease inhibitor, GLYCEROL, ... | Authors: | Li, W, Huntington, J.A. | Deposit date: | 2008-07-25 | Release date: | 2008-10-28 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | The heparin binding site of protein C inhibitor is protease-dependent. J.Biol.Chem., 283, 2008
|
|
6X47
| Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile (JLJ649), a Non-nucleoside Inhibitor | Descriptor: | 7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile, Reverse transcriptase/ribonuclease H, p51 RT | Authors: | Chan, A.H, Duong, V.N, Ippolito, J.A, Jorgensen, W.L, Anderson, K.S. | Deposit date: | 2020-05-22 | Release date: | 2020-07-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.767 Å) | Cite: | Structural investigation of 2-naphthyl phenyl ether inhibitors bound to WT and Y181C reverse transcriptase highlights key features of the NNRTI binding site. Protein Sci., 29, 2020
|
|
6X49
| Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) Variant in Complex with 7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile (JLJ649), a Non-nucleoside Inhibitor | Descriptor: | 7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile, Reverse transcriptase/ribonuclease H, SULFATE ION, ... | Authors: | Chan, A.H, Duong, V.N, Ippolito, J.A, Jorgensen, W.L, Anderson, K.S. | Deposit date: | 2020-05-22 | Release date: | 2020-07-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.745 Å) | Cite: | Structural investigation of 2-naphthyl phenyl ether inhibitors bound to WT and Y181C reverse transcriptase highlights key features of the NNRTI binding site. Protein Sci., 29, 2020
|
|
6X4E
| Crystal Structure of HIV-1 Reverse Transcriptase in Complex with methyl 2-(6-cyano-3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-4-methylnaphthalen-1-yl)acetate (JLJ681), a Non-nucleoside Inhibitor | Descriptor: | Reverse transcriptase/ribonuclease H, SULFATE ION, methyl (6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)acetate, ... | Authors: | Chan, A.H, Duong, V.N, Ippolito, J.A, Jorgensen, W.L, Anderson, K.S. | Deposit date: | 2020-05-22 | Release date: | 2020-07-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structural investigation of 2-naphthyl phenyl ether inhibitors bound to WT and Y181C reverse transcriptase highlights key features of the NNRTI binding site. Protein Sci., 29, 2020
|
|
6X4F
| Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) Variant in Complex with methyl 2-(6-cyano-3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-4-methylnaphthalen-1-yl)acetate (JLJ681), a Non-nucleoside Inhibitor | Descriptor: | Reverse transcriptase/ribonuclease H, SULFATE ION, methyl (6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)acetate, ... | Authors: | Chan, A.H, Duong, V.N, Ippolito, J.A, Jorgensen, W.L, Anderson, K.S. | Deposit date: | 2020-05-22 | Release date: | 2020-07-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.72 Å) | Cite: | Structural investigation of 2-naphthyl phenyl ether inhibitors bound to WT and Y181C reverse transcriptase highlights key features of the NNRTI binding site. Protein Sci., 29, 2020
|
|
1P6K
| Rat neuronal NOS D597N mutant heme domain with L-N(omega)-nitroarginine-2,4-L-diaminobutyric amide bound | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, D-MANNITOL, ... | Authors: | Flinspach, M.L, Li, H, Jamal, J, Yang, W, Huang, H, Hah, J.-M, Gomez-Vidal, J.A, Litzinger, E.A, Silverman, R.B, Poulos, T.L. | Deposit date: | 2003-04-29 | Release date: | 2004-01-13 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Structural basis for dipeptide amide isoform-selective inhibition of neuronal nitric oxide synthase. Nat.Struct.Mol.Biol., 11, 2004
|
|
6CL7
| 1.71 A MicroED structure of proteinase K at 0.86 e- / A^2 | Descriptor: | Proteinase K | Authors: | Hattne, J, Shi, D, Glynn, C, Zee, C.-T, Gallagher-Jones, M, Martynowycz, M.W, Rodriguez, J.A, Gonen, T. | Deposit date: | 2018-03-02 | Release date: | 2018-05-16 | Last modified: | 2023-10-04 | Method: | ELECTRON CRYSTALLOGRAPHY (1.71 Å) | Cite: | Analysis of Global and Site-Specific Radiation Damage in Cryo-EM. Structure, 26, 2018
|
|
6CLE
| 1.01 A MicroED structure of GSNQNNF at 1.3 e- / A^2 | Descriptor: | ACETATE ION, GSNQNNF, ZINC ION | Authors: | Hattne, J, Shi, D, Glynn, C, Zee, C.-T, Gallagher-Jones, M, Martynowycz, M.W, Rodriguez, J.A, Gonen, T. | Deposit date: | 2018-03-02 | Release date: | 2018-05-16 | Last modified: | 2024-03-13 | Method: | ELECTRON CRYSTALLOGRAPHY (1.01 Å) | Cite: | Analysis of Global and Site-Specific Radiation Damage in Cryo-EM. Structure, 26, 2018
|
|
6CLM
| 1.01 A MicroED structure of GSNQNNF at 1.5 e- / A^2 | Descriptor: | ACETATE ION, GSNQNNF, ZINC ION | Authors: | Hattne, J, Shi, D, Glynn, C, Zee, C.-T, Gallagher-Jones, M, Martynowycz, M.W, Rodriguez, J.A, Gonen, T. | Deposit date: | 2018-03-02 | Release date: | 2018-05-16 | Last modified: | 2024-03-13 | Method: | ELECTRON CRYSTALLOGRAPHY (1.01 Å) | Cite: | Analysis of Global and Site-Specific Radiation Damage in Cryo-EM. Structure, 26, 2018
|
|
1P92
| Crystal Structure of (H79A)DtxR | Descriptor: | BETA-MERCAPTOETHANOL, Diphtheria toxin repressor | Authors: | D'Aquino, J.A, Ringe, D. | Deposit date: | 2003-05-08 | Release date: | 2004-05-25 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Determinants of the SRC homology domain 3-like fold. J.Bacteriol., 185, 2003
|
|
3DZ6
| Human AdoMetDC with 5'-[(4-aminooxybutyl)methylamino]-5'deoxy-8-ethyladenosine | Descriptor: | 1,4-DIAMINOBUTANE, 5'-{[4-(aminooxy)butyl](methyl)amino}-5'-deoxy-8-ethenyladenosine, S-adenosylmethionine decarboxylase alpha chain, ... | Authors: | Bale, S, McCloskey, D.E, Pegg, A.E, Secrist III, J.A, Guida, W.C, Ealick, S.E. | Deposit date: | 2008-07-29 | Release date: | 2009-03-10 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | New Insights into the Design of Inhibitors of Human S-Adenosylmethionine Decarboxylase: Studies of Adenine C8 Substitution in Structural Analogues of S-Adenosylmethionine J.Med.Chem., 52, 2009
|
|
6WGX
| Cocrystal of BRD4(D1) with a selective inhibitor | Descriptor: | 1,2-ETHANEDIOL, 4-(1-{1-[2-(dimethylamino)ethyl]piperidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine, Bromodomain-containing protein 4 | Authors: | Johnson, J.A, Cui, H, Shi, K, Aihara, H, Pomerantz, W.C.K. | Deposit date: | 2020-04-06 | Release date: | 2020-10-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Selective N-Terminal BET Bromodomain Inhibitors by Targeting Non-Conserved Residues and Structured Water Displacement*. Angew.Chem.Int.Ed.Engl., 60, 2021
|
|
1P6N
| Bovine endothelial NOS heme domain with L-N(omega)-nitroarginine-(4R)-amino-L-proline amide bound | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, CACODYLATE ION, ... | Authors: | Flinspach, M.L, Li, H, Jamal, J, Yang, W, Huang, H, Hah, J.-M, Gomez-Vidal, J.A, Litzinger, E.A, Silverman, R.B, Poulos, T.L. | Deposit date: | 2003-04-29 | Release date: | 2004-01-13 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural basis for dipeptide amide isoform-selective inhibition of neuronal nitric oxide synthase. Nat.Struct.Mol.Biol., 11, 2004
|
|
1OY7
| Structure and Function Analysis of Peptide Antagonists of Melanoma Inhibitor of Apoptosis (ML-IAP) | Descriptor: | 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, AEVVAVKSE peptide, Baculoviral IAP repeat-containing protein 7, ... | Authors: | Franklin, M.C, Kadkhodayan, S, Ackerly, H, Alexandru, D, Distefano, M.D, Elliott, L.O, Flygare, J.A, Vucic, D, Deshayes, K, Fairbrother, W.J. | Deposit date: | 2003-04-03 | Release date: | 2003-08-26 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structure and Function Analysis of Peptide Antagonists of Melanoma Inhibitor of Apoptosis (ML-IAP) Biochemistry, 42, 2003
|
|
3G0C
| Crystal structure of dipeptidyl peptidase IV in complex with a pyrimidinedione inhibitor 1 | 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-(2-chlorobenzyl)-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydro-1H-purine-2,6-dione, ... | Authors: | Zhang, Z, Wallace, M.B, Feng, J, Stafford, J.A, Kaldor, S.W, Shi, L, Skene, R.J, Aertgeerts, K, Lee, B, Jennings, A, Xu, R, Kassel, D, Webb, D.R, Gwaltney, S.L. | Deposit date: | 2009-01-27 | Release date: | 2010-02-16 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.69 Å) | Cite: | Design and Synthesis of Pyrimidinone and Pyrimidinedione Inhibitors of Dipeptidyl Peptidase IV. J.Med.Chem., 54, 2011
|
|
3G1Y
| Crystal structure of the mutant D70N of orotidine 5'-monophosphate decarboxylase from Methanobacterium thermoautotrophicum complexed with sulfate | Descriptor: | Orotidine 5'-phosphate decarboxylase, SULFATE ION | Authors: | Fedorov, A.A, Fedorov, E.V, Chan, K.K, Gerlt, J.A, Almo, S.C. | Deposit date: | 2009-01-30 | Release date: | 2009-06-23 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Mechanism of the orotidine 5'-monophosphate decarboxylase-catalyzed reaction: evidence for substrate destabilization. Biochemistry, 48, 2009
|
|