5F4L
| HIV-1 gp120 complex with JP-III-048 | Descriptor: | ENVELOPE GLYCOPROTEIN GP120 of HIV-1 clade C, ~{N}'-[(1~{R},2~{R})-2-(carbamimidamidomethyl)-6-(methylaminomethyl)-2,3-dihydro-1~{H}-inden-1-yl]-~{N}-(4-chloranyl-3-fluoranyl-phenyl)ethanediamide | Authors: | Liang, S, Hendrickson, W.A. | Deposit date: | 2015-12-03 | Release date: | 2016-03-30 | Last modified: | 2017-11-22 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Small-Molecule CD4-Mimics: Structure-Based Optimization of HIV-1 Entry Inhibition. Acs Med.Chem.Lett., 7, 2016
|
|
4XZ5
| Structure of the thermostable alpha-Carbonic Anydrase from Thiomicrospira crunogena XCL-2 gammaproteobacterium | Descriptor: | BICARBONATE ION, Carbonic anhydrase, alpha family, ... | Authors: | Mahon, B.P, Diaz-Torres, N.A, Pinard, M.A, McKenna, R. | Deposit date: | 2015-02-03 | Release date: | 2015-07-29 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.596 Å) | Cite: | Structural and biophysical characterization of the alpha-carbonic anhydrase from the gammaproteobacterium Thiomicrospira crunogena XCL-2: insights into engineering thermostable enzymes for CO2 sequestration. Acta Crystallogr.,Sect.D, 71, 2015
|
|
5F75
| Thiocyanate dehydrogenase from Thioalkalivibrio paradoxus | Descriptor: | COPPER (II) ION, Thiocyanate dehydrogenase | Authors: | Tsallagov, S.I, Polyakov, K.M, Tikhonova, T.V, Trofimov, A.A, Shabalin, I.G, Popov, A.N, Popov, V.O. | Deposit date: | 2015-12-07 | Release date: | 2016-12-14 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Thiocyanate dehydrogenase from Thioalkalivibrio paradoxus To Be Published
|
|
6DR9
| |
5IWR
| Structure of Transient Receptor Potential (TRP) channel TRPV6 in the presence of barium | Descriptor: | 6-(5-METHYL-2-OXO-IMIDAZOLIDIN-4-YL)-HEXANOIC ACID, BARIUM ION, Transient receptor potential cation channel subfamily V member 6 | Authors: | Saotome, K, Singh, A.K, Yelshanskaya, M.V, Sobolevsky, A.I. | Deposit date: | 2016-03-22 | Release date: | 2016-06-15 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.85 Å) | Cite: | Crystal structure of the epithelial calcium channel TRPV6. Nature, 534, 2016
|
|
4QG2
| Crystal structure of the tetrameric GTP/dATP/ATP-bound SAMHD1 (RN206) mutant catalytic core | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, GUANOSINE-5'-TRIPHOSPHATE, ... | Authors: | Koharudin, L.M.I, Wu, Y, DeLucia, M, Mehrens, J, Gronenborn, A.M, Ahn, J. | Deposit date: | 2014-05-22 | Release date: | 2014-10-15 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structural Basis of Allosteric Activation of Sterile alpha Motif and Histidine-Aspartate Domain-containing Protein 1 (SAMHD1) by Nucleoside Triphosphates. J.Biol.Chem., 289, 2014
|
|
6QZU
| Getah virus macro domain | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Non-structural polyprotein | Authors: | Ferreira Ramos, A.S, Sulzenbacher, G, Coutard, B. | Deposit date: | 2019-03-12 | Release date: | 2020-04-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Snapshots of ADP-ribose bound to Getah virus macro domain reveal an intriguing choreography. Sci Rep, 10, 2020
|
|
8DD4
| PI 3-kinase alpha with nanobody 3-142 | Descriptor: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Hart, J.R, Liu, X, Pan, C, Liang, A, Ueno, L, Xu, Y, Quezada, A, Zou, X, Yang, S, Zhou, Q, Schoonooghe, S, Hassanzadeh-Ghassabeh, G, Xia, T, Shui, W, Yang, D, Vogt, P.K, Wang, M.-W. | Deposit date: | 2022-06-17 | Release date: | 2022-09-21 | Last modified: | 2024-06-12 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Nanobodies and chemical cross-links advance the structural and functional analysis of PI3K alpha. Proc.Natl.Acad.Sci.USA, 119, 2022
|
|
8DD8
| PI 3-kinase alpha with nanobody 3-142, crosslinked with DSG | Descriptor: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Hart, J.R, Liu, X, Pan, C, Liang, A, Ueno, L, Xu, Y, Quezada, A, Zou, X, Yang, S, Zhou, Q, Schoonooghe, S, Hassanzadeh-Ghassabeh, G, Xia, T, Shui, W, Yang, D, Vogt, P.K, Wang, M.-W. | Deposit date: | 2022-06-17 | Release date: | 2022-09-21 | Last modified: | 2024-06-12 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Nanobodies and chemical cross-links advance the structural and functional analysis of PI3K alpha. Proc.Natl.Acad.Sci.USA, 119, 2022
|
|
4E8P
| |
5J0M
| Ground state sampled during RDC restrained Replica-averaged Metadynamics (RAM) simulations of the HIV-1 TAR complexed with cyclic peptide mimetic of Tat | Descriptor: | Apical region (29-mer) of the HIV-1 TAR RNA element, Cyclic peptide mimetic of HIV-1 Tat | Authors: | Borkar, A.N, Bardaro Jr, M.F, Varani, G, Vendruscolo, M. | Deposit date: | 2016-03-28 | Release date: | 2016-06-08 | Last modified: | 2019-10-23 | Method: | SOLUTION NMR | Cite: | Structure of a low-population binding intermediate in protein-RNA recognition. Proc.Natl.Acad.Sci.USA, 113, 2016
|
|
5ZVK
| |
5F5P
| Molecular Basis for Shroom2 Recognition by Rock1 | Descriptor: | CHLORIDE ION, Protein Shroom2, Rho-associated protein kinase 1 | Authors: | Zalewski, J.K, VanDemark, A.P, Heroux, A. | Deposit date: | 2015-12-04 | Release date: | 2016-10-19 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.568 Å) | Cite: | Structure of the Shroom-Rho Kinase Complex Reveals a Binding Interface with Monomeric Shroom That Regulates Cell Morphology and Stimulates Kinase Activity. J. Biol. Chem., 291, 2016
|
|
8T48
| |
6A8C
| Ribokinase from Leishmania donovani with ADP | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, GLYCEROL, ... | Authors: | Gatreddi, S, Vasudevan, D, Qureshi, I.A. | Deposit date: | 2018-07-06 | Release date: | 2019-07-10 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Unraveling structural insights of ribokinase from Leishmania donovani. Int.J.Biol.Macromol., 136, 2019
|
|
6QX5
| Crystal structure of T7 bacteriophage portal protein, 12mer, closed valve | Descriptor: | Portal protein | Authors: | Fabrega-Ferrer, M, Cuervo, A, Machon, C, Fernandez, F.J, Perez-Luque, R, Pous, J, Vega, M.C, Carrascosa, J.L, Coll, M. | Deposit date: | 2019-03-07 | Release date: | 2019-09-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.6 Å) | Cite: | Structures of T7 bacteriophage portal and tail suggest a viral DNA retention and ejection mechanism. Nat Commun, 10, 2019
|
|
6HIA
| The ATAD2 bromodomain in complex with compound 13 | Descriptor: | (2~{R})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]-2-carbamimidamido-propanamide, ATPase family AAA domain-containing protein 2, SULFATE ION | Authors: | Sledz, P, Caflisch, A. | Deposit date: | 2018-08-29 | Release date: | 2019-02-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.897 Å) | Cite: | Hitting a Moving Target: Simulation and Crystallography Study of ATAD2 Bromodomain Blockers. Acs Med.Chem.Lett., 11, 2020
|
|
5J2N
| HIV-1 reverse transcriptase in complex with DNA that has incorporated EFdA-MP at the P-(post-translocation) site and dTMP at the N-(pre-translocation) site | Descriptor: | DNA (27-MER), DNA 5'-D(*AP*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*G)-3', MAGNESIUM ION, ... | Authors: | Salie, Z.L, Kirby, K.A, Sarafianos, S.G. | Deposit date: | 2016-03-29 | Release date: | 2016-08-03 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.896 Å) | Cite: | Structural basis of HIV inhibition by translocation-defective RT inhibitor 4'-ethynyl-2-fluoro-2'-deoxyadenosine (EFdA). Proc.Natl.Acad.Sci.USA, 113, 2016
|
|
5F34
| Crystal structure of membrane associated PatA from Mycobacterium smegmatis in complex with S-hexadecyl Coenzyme A - P21 space group | Descriptor: | Phosphatidylinositol mannoside acyltransferase, [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{S})-4-[[3-(2-hexadecylsulfanylethylamino)-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate | Authors: | Albesa-Jove, D, Svetlikova, Z, Carreras-Gonzalez, A, Tersa, M, Sancho-Vaello, E, Cifuente, J.O, Mikusova, K, Guerin, M.E. | Deposit date: | 2015-12-02 | Release date: | 2016-03-09 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3.281 Å) | Cite: | Structural basis for selective recognition of acyl chains by the membrane-associated acyltransferase PatA. Nat Commun, 7, 2016
|
|
6R0F
| Getah virus macro domain in complex with ADPr, pose 1 | Descriptor: | Non-structural polyprotein, [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL [HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE | Authors: | Sulzenbacher, G, Ferreira Ramos, A.S, Coutard, B. | Deposit date: | 2019-03-12 | Release date: | 2020-04-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Snapshots of ADP-ribose bound to Getah virus macro domain reveal an intriguing choreography. Sci Rep, 10, 2020
|
|
5F3K
| X-Ray Crystallographic Structure of hTrap1 N-terminal Domain-apo | Descriptor: | Heat shock protein 75 kDa, mitochondrial | Authors: | Sung, N, Lee, J, Kim, J, Chang, C, Joachimiak, A, Lee, S, Tsai, F.T.F. | Deposit date: | 2015-12-02 | Release date: | 2016-03-02 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Mitochondrial Hsp90 is a ligand-activated molecular chaperone coupling ATP binding to dimer closure through a coiled-coil intermediate. Proc.Natl.Acad.Sci.USA, 113, 2016
|
|
5AQU
| Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues | Descriptor: | (1S,2R,3R,5R)-3-(HYDROXYMETHYL)-5-((5-METHOXYQUINAZOLIN-4-YL)AMINO)CYCLOPENTANE-1,2-DIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BAG FAMILY MOLECULAR CHAPERONE REGULATOR 1, ... | Authors: | Jones, A.M, Westwood, I.M, Osborne, J.D, Matthews, T.P, Cheeseman, M.D, Rowlands, M.G, Jeganathan, F, Burke, R, Lee, D, Kadi, N, Liu, M, Richards, M, McAndrew, C, Yahya, N, Dobson, S.E, Jones, K, Workman, P, Collins, I, van Montfort, R.L.M. | Deposit date: | 2015-09-22 | Release date: | 2016-10-05 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | A fragment-based approach applied to a highly flexible target: Insights and challenges towards the inhibition of HSP70 isoforms. Sci Rep, 6, 2016
|
|
7VY3
| STRUCTURE OF PHOTOSYNTHETIC LH1-RC SUPER-COMPLEX OF RHODOBACTER SPHAEROIDES LACKING PROTEIN-U | Descriptor: | (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, Antenna pigment protein alpha chain, Antenna pigment protein beta chain, ... | Authors: | Tani, K, Kanno, R, Kawamura, S, Kikuchi, R, Nagashima, K.V.P, Hall, M, Takahashi, A, Yu, L.-J, Kimura, Y, Madigan, M.T, Mizoguchi, A, Humbel, B.M, Wang-Otomo, Z.-Y. | Deposit date: | 2021-11-13 | Release date: | 2022-04-27 | Method: | ELECTRON MICROSCOPY (2.63 Å) | Cite: | Asymmetric structure of the native Rhodobacter sphaeroides dimeric LH1-RC complex. Nat Commun, 13, 2022
|
|
2VTL
| Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design | Descriptor: | CELL DIVISION PROTEIN KINASE 2, N-phenyl-1H-pyrazole-3-carboxamide | Authors: | Wyatt, P.G, Woodhead, A.J, Boulstridge, J.A, Berdini, V, Carr, M.G, Cross, D.M, Danillon, D, Davis, D.J, Devine, L.A, Early, T.R, Feltell, R.E, Lewis, E.J, McMenamin, R.L, Navarro, E.F, O'Brien, M.A, O'Reilly, M, Reule, M, Saxty, G, Seavers, L.C.A, Smith, D, Squires, M.S, Trewartha, G, Walker, M.T, Woolford, A.J. | Deposit date: | 2008-05-15 | Release date: | 2008-08-05 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Identification of N-(4-Piperidinyl)-4-(2,6-Dichlorobenzoylamino)-1H-Pyrazole-3-Carboxamide (at7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. J.Med.Chem., 51, 2008
|
|
2VTN
| Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. | Descriptor: | 4-(acetylamino)-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide, CELL DIVISION PROTEIN KINASE 2 | Authors: | Wyatt, P.G, Woodhead, A.J, Boulstridge, J.A, Berdini, V, Carr, M.G, Cross, D.M, Danillon, D, Davis, D.J, Devine, L.A, Early, T.R, Feltell, R.E, Lewis, E.J, McMenamin, R.L, Navarro, E.F, O'Brien, M.A, O'Reilly, M, Reule, M, Saxty, G, Seavers, L.C.A, Smith, D, Squires, M.S, Trewartha, G, Walker, M.T, Woolford, A.J. | Deposit date: | 2008-05-15 | Release date: | 2008-08-05 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Identification of N-(4-Piperidinyl)-4-(2,6-Dichlorobenzoylamino)-1H-Pyrazole-3-Carboxamide (at7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. J.Med.Chem., 51, 2008
|
|