2L78
 
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4OVL
 | | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | | Descriptor: | 1,2-ETHANEDIOL, 3-[(E)-(2-oxidanylidene-1H-indol-3-ylidene)methyl]benzoic acid, ACETIC ACID, ... | | Authors: | Peat, T.S. | | Deposit date: | 2013-11-21 | | Release date: | 2014-03-05 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Interrogating HIV integrase for compounds that bind--a SAMPL challenge.
J. Comput. Aided Mol. Des., 28, 2014
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4QKS
 | | Crystal Structure of 6xTrp/PV2: de novo designed beta-trefoil architecture with symmetric primary structure (L22W/L44W/L64W/L85W/L108W/L132W his Primitive Version 2) | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DE NOVO PROTEIN 6XTRP/PV2, SULFATE ION | | Authors: | Longo, L.M, Tenorio, C.A, Blaber, M. | | Deposit date: | 2014-06-09 | | Release date: | 2015-01-14 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | A single aromatic core mutation converts a designed "primitive" protein from halophile to mesophile folding.
Protein Sci., 24, 2015
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4TKQ
 | | Native-SAD phasing for YetJ from Bacillus Subtilis | | Descriptor: | CALCIUM ION, CHLORIDE ION, Uncharacterized protein YetJ | | Authors: | Liu, Q, Chang, Y, Hendrickson, W.A, New York Consortium on Membrane Protein Structure (NYCOMPS) | | Deposit date: | 2014-05-27 | | Release date: | 2014-06-18 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.8025 Å) | | Cite: | Multi-crystal native SAD analysis at 6 keV.
Acta Crystallogr.,Sect.D, 70, 2014
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4R6C
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2L2B
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4RCP
 | | Crystal structure of Plk1 Polo-box domain in complex with PL-2 | | Descriptor: | 1,2-ETHANEDIOL, PL-2, Serine/threonine-protein kinase PLK1 | | Authors: | Lee, W.C, Song, J.H, Kim, H.Y. | | Deposit date: | 2014-09-16 | | Release date: | 2014-11-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A new class of peptidomimetics targeting the polo-box domain of polo-like kinase 1.
J.Med.Chem., 58, 2015
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4RW2
 | | Hen egg-white lysozyme structure from a spent-beam experiment at LCLS: refocused beam | | Descriptor: | CHLORIDE ION, Lysozyme C, SODIUM ION | | Authors: | Boutet, S, Foucar, L, Barends, T, Doak, R.B, Koglin, J.E, Messerschmidt, M, Nass, K, Schlichting, I, Shoeman, R, Williams, G.J. | | Deposit date: | 2014-12-01 | | Release date: | 2015-05-20 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Characterization and use of the spent beam for serial operation of LCLS.
J.SYNCHROTRON RADIAT., 22, 2015
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4TKS
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4TXY
 | | Crystal structure of Vibrio cholerae DncV cyclic AMP-GMP synthase, a prokaryotic cGAS homolog | | Descriptor: | Cyclic AMP-GMP synthase, MAGNESIUM ION | | Authors: | Kranzusch, P.J, Lee, A.S.Y, Wilson, S.C, Solovykh, M.S, Vance, R.E, Berger, J.M, Doudna, J.A. | | Deposit date: | 2014-07-07 | | Release date: | 2014-08-13 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (3.0001 Å) | | Cite: | Structure-Guided Reprogramming of Human cGAS Dinucleotide Linkage Specificity.
Cell, 158, 2014
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4U4S
 | | Crystal structure of the GluA2 ligand-binding domain (S1S2J-L483Y-N754S) in complex with glutamate and BPAM25 at 1.90 A resolution. | | Descriptor: | 4-ethyl-3,4-dihydro-2H-pyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide, ACETATE ION, CHLORIDE ION, ... | | Authors: | Noerholm, A.B, Deva, T, Frydenvang, K, Kastrup, J.S. | | Deposit date: | 2014-07-24 | | Release date: | 2014-11-19 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Positive Allosteric Modulators of 2-Amino-3-(3-hydroxy-5-methylisoxazol-4-yl)propionic Acid Receptors Belonging to 4-Cyclopropyl-3,4-dihydro-2H-1,2,4-pyridothiadiazine Dioxides and Diversely Chloro-Substituted 4-Cyclopropyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-Dioxides.
J.Med.Chem., 57, 2014
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4U4X
 | | Crystal structure of the GluA2 ligand-binding domain (S1S2J-L483Y-N754S) in complex with glutamate and BPAM37 at 1.56 A resolution. | | Descriptor: | 4-ethyl-3,4-dihydro-2H-pyrido[3,2-e][1,2,4]thiadiazine 1,1-dioxide, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Noerholm, A.B, Frydenvang, K, Kastrup, J.S. | | Deposit date: | 2014-07-24 | | Release date: | 2014-11-19 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Positive Allosteric Modulators of 2-Amino-3-(3-hydroxy-5-methylisoxazol-4-yl)propionic Acid Receptors Belonging to 4-Cyclopropyl-3,4-dihydro-2H-1,2,4-pyridothiadiazine Dioxides and Diversely Chloro-Substituted 4-Cyclopropyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-Dioxides.
J.Med.Chem., 57, 2014
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2JH6
 | | Human Thrombin Hirugen Inhibitor complex | | Descriptor: | 2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}ETHANESULFONAMIDE, CALCIUM ION, HIRUDIN IIIA, ... | | Authors: | Senger, S, Chan, C, Convery, M.A, Hubbard, J.A, Young, R.J, Shah, G.P, Watson, N.S. | | Deposit date: | 2007-02-20 | | Release date: | 2007-05-08 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Sulfonamide-Related Conformational Effects and Their Importance in Structure-Based Design.
Bioorg.Med.Chem.Lett., 17, 2007
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2LEG
 | | Membrane protein complex DsbB-DsbA structure by joint calculations with solid-state NMR and X-ray experimental data | | Descriptor: | Disulfide bond formation protein B, Thiol:disulfide interchange protein DsbA, UBIQUINONE-1, ... | | Authors: | Tang, M, Sperling, L.J, Berthold, D.A, Schwieters, C.D, Nesbitt, A.E, Nieuwkoop, A.J, Gennis, R.B, Rienstra, C.M. | | Deposit date: | 2011-06-15 | | Release date: | 2011-10-26 | | Last modified: | 2023-06-14 | | Method: | SOLID-STATE NMR | | Cite: | High-resolution membrane protein structure by joint calculations with solid-state NMR and X-ray experimental data.
J.Biomol.Nmr, 51, 2011
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2LY6
 | | Refined solution structure of recombinant brazzein at low temperature | | Descriptor: | Defensin-like protein | | Authors: | Cornilescu, C.C, Cornilescu, G, Tonelli, M, Markley, J.L, Assadi-Porter, F.M. | | Deposit date: | 2012-09-12 | | Release date: | 2012-10-17 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | Temperature-dependent conformational change affecting Tyr11 and sweetness loops of brazzein.
Proteins, 81, 2013
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7NXZ
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5BUN
 | | Crystal structure of an antigenic outer membrane protein ST50 from Salmonella Typhi | | Descriptor: | Outer membrane protein, octyl beta-D-glucopyranoside | | Authors: | Yoshimura, M, Chuankhayan, P, Lin, C.C, Chen, N.C, Yang, M.C, Fun, H.K. | | Deposit date: | 2015-06-04 | | Release date: | 2015-12-23 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.98 Å) | | Cite: | Crystal structure of an antigenic outer-membrane protein from Salmonella Typhi suggests a potential antigenic loop and an efflux mechanism.
Sci Rep, 5, 2015
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4UJA
 | | Protein Kinase A in complex with an Inhibitor | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 7-{(3S,4R)-4-[(5-bromothiophen-2-yl)carbonyl]pyrrolidin-3-yl}quinazolin-4(3H)-one, BROMIDE ION, ... | | Authors: | Alam, K.A, Engh, R.A. | | Deposit date: | 2015-04-09 | | Release date: | 2016-04-13 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Addressing the Glycine-Rich Loop of Protein Kinases by a Multi-Facetted Interaction Network: Inhibition of Pka and a Pkb Mimic.
Chemistry, 22, 2016
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4UJ2
 | | Protein Kinase A in complex with an Inhibitor | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 7-[(3S,4R)-4-(3-iodanylphenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one, CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, ... | | Authors: | Alam, K.A, Engh, R.A. | | Deposit date: | 2015-04-07 | | Release date: | 2016-04-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.019 Å) | | Cite: | Addressing the Glycine-Rich Loop of Protein Kinases by a Multi-Facetted Interaction Network: Inhibition of Pka and a Pkb Mimic.
Chemistry, 22, 2016
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4UJB
 | | Protein Kinase A in complex with an Inhibitor | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 7-[(3S,4R)-4-(3-fluorophenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one, CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, ... | | Authors: | Alam, K.A, Engh, R.A. | | Deposit date: | 2015-04-09 | | Release date: | 2016-04-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.949 Å) | | Cite: | Addressing the Glycine-Rich Loop of Protein Kinases by a Multi-Facetted Interaction Network: Inhibition of Pka and a Pkb Mimic.
Chemistry, 22, 2016
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5ANV
 | | MTH1 in complex with compound 15 | | Descriptor: | 4-(4-CHLORO-2-FLUORO-ANILINO)-6,7-DIMETHOXY-N-METHYL-QUINOLINE-3-CARBOXAMIDE, 7,8-DIHYDRO-8-OXOGUANINE TRIPHOSPHATASE | | Authors: | Read, J.A, Breed, J. | | Deposit date: | 2015-09-08 | | Release date: | 2016-03-02 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Potent and Selective Inhibitors of Mth1 Probe its Role in Cancer Cell Survival.
J.Med.Chem., 59, 2016
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4UJ9
 | | Protein Kinase A in complex with an Inhibitor | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 7-[(3S,4R)-4-[4-(trifluoromethyl)phenyl]carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Alam, K.A, Engh, R.A. | | Deposit date: | 2015-04-09 | | Release date: | 2016-04-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Addressing the Glycine-Rich Loop of Protein Kinases by a Multi-Facetted Interaction Network: Inhibition of Pka and a Pkb Mimic.
Chemistry, 22, 2016
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6Q6G
 | | Cryo-EM structure of the APC/C-Cdc20-Cdk2-cyclinA2-Cks2 complex, the D1 box class | | Descriptor: | Anaphase-promoting complex subunit 1,Anaphase-promoting complex subunit 1, Anaphase-promoting complex subunit 10, Anaphase-promoting complex subunit 11, ... | | Authors: | Zhang, S, Barford, D. | | Deposit date: | 2018-12-11 | | Release date: | 2019-09-11 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Cyclin A2 degradation during the spindle assembly checkpoint requires multiple binding modes to the APC/C.
Nat Commun, 10, 2019
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4UJ1
 | | Protein Kinase A in complex with an Inhibitor | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 7-[(3S,4R)-4-(3-chlorophenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one, CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, ... | | Authors: | Alam, K.A, Engh, R.A. | | Deposit date: | 2015-04-07 | | Release date: | 2016-04-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.768 Å) | | Cite: | Addressing the Glycine-Rich Loop of Protein Kinases by a Multi-Facetted Interaction Network: Inhibition of Pka and a Pkb Mimic.
Chemistry, 22, 2016
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5C58
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