6OTX
 
 | | Crystallographic Structure of (HbII-HbIII)-O2 from Lucina pectinata at pH 7.0 | | Descriptor: | Hemoglobin II, Hemoglobin III, OXYGEN MOLECULE, ... | | Authors: | Marchany-Rivera, D, Smith, C.A, Rodriguez-Perez, J.D, Lopez-Garriga, J. | | Deposit date: | 2019-05-03 | | Release date: | 2020-04-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.539 Å) | | Cite: | Lucina pectinata oxyhemoglobin (II-III) heterodimer pH susceptibility.
J.Inorg.Biochem., 207, 2020
|
|
6Y85
 | |
5X3Z
 | | Solution structure of musashi1 RBD2 in complex with RNA | | Descriptor: | RNA (5'-R(*GP*UP*AP*GP*U)-3'), RNA-binding protein Musashi homolog 1 | | Authors: | Iwaoka, R, Nagata, T, Tsuda, K, Imai, T, Okano, H, Kobayashi, N, Katahira, M. | | Deposit date: | 2017-02-09 | | Release date: | 2017-12-13 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Structural Insight into the Recognition of r(UAG) by Musashi-1 RBD2, and Construction of a Model of Musashi-1 RBD1-2 Bound to the Minimum Target RNA
Molecules, 22, 2017
|
|
5XR4
 | | Crystal structure of RabA1a in complex with GDP | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Ras-related protein RABA1a, ... | | Authors: | Yun, J.S, Chang, J.H. | | Deposit date: | 2017-06-07 | | Release date: | 2018-06-13 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal structure and subcellular localization of RabA1a from Arabidopsis thaliana
To Be Published
|
|
6OXX
 | | HIV-1 Protease NL4-3 WT in Complex with LR2-18 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1R)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate, Protease NL4-3 | | Authors: | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2019-05-14 | | Release date: | 2019-08-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.962 Å) | | Cite: | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope.
J.Med.Chem., 62, 2019
|
|
6OQO
 | | CDK6 in complex with Cpd24 N-(5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)pyridin-2-yl)-5-fluoro-4-(4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl)pyrimidin-2-amine | | Descriptor: | Cyclin-dependent kinase 6, N-[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)pyridin-2-yl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine | | Authors: | Murray, J.M, Boenig, G.D.L. | | Deposit date: | 2019-04-26 | | Release date: | 2020-07-29 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.977 Å) | | Cite: | Design of a brain-penetrant CDK4/6 inhibitor for glioblastoma.
Bioorg.Med.Chem.Lett., 29, 2019
|
|
6Y2D
 | | Crystal structure of the second KH domain of FUBP1 | | Descriptor: | Far upstream element-binding protein 1, GLYCEROL, SULFATE ION | | Authors: | Ni, X, Chaikuad, A, Joerger, A.C, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-02-15 | | Release date: | 2020-03-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Comparative structural analyses and nucleotide-binding characterization of the four KH domains of FUBP1.
Sci Rep, 10, 2020
|
|
6OSN
 | |
6Y4U
 | | Crystal structure of p38 in complex with SR65 | | Descriptor: | 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-(pentan-3-ylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | | Authors: | Chaikuad, A, Roehm, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-02-23 | | Release date: | 2020-03-04 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK.
Eur.J.Med.Chem., 208, 2020
|
|
5XVA
 | | Crystal Structure of PAK4 in complex with inhibitor CZH216 | | Descriptor: | ETHANOL, Serine/threonine-protein kinase PAK 4, [6-chloranyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3R)-3-methylpiperazin-1-yl]methanone | | Authors: | Zhao, F, Li, H. | | Deposit date: | 2017-06-27 | | Release date: | 2018-02-07 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.847 Å) | | Cite: | Structure-Based Design of 6-Chloro-4-aminoquinazoline-2-carboxamide Derivatives as Potent and Selective p21-Activated Kinase 4 (PAK4) Inhibitors.
J. Med. Chem., 61, 2018
|
|
6OQL
 | | CDK6 in complex with Cpd13 (R)-5-fluoro-4-(4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl)-N-(5-(4-methylpiperazin-1-yl)pyridin-2-yl)pyrimidin-2-amine | | Descriptor: | 5-fluoro-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine, Cyclin-dependent kinase 6 | | Authors: | Murray, J.M. | | Deposit date: | 2019-04-26 | | Release date: | 2020-07-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.707 Å) | | Cite: | Design of a brain-penetrant CDK4/6 inhibitor for glioblastoma.
Bioorg.Med.Chem.Lett., 29, 2019
|
|
5XVG
 | | Crystal Structure of PAK4 in complex with inhibitor CZH226 | | Descriptor: | 1,2-ETHANEDIOL, ETHANOL, Serine/threonine-protein kinase PAK 4, ... | | Authors: | Zhao, F, Li, H. | | Deposit date: | 2017-06-27 | | Release date: | 2018-02-07 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-Based Design of 6-Chloro-4-aminoquinazoline-2-carboxamide Derivatives as Potent and Selective p21-Activated Kinase 4 (PAK4) Inhibitors.
J. Med. Chem., 61, 2018
|
|
5XWA
 | | Crystal Structure of Porcine pancreatic trypsin with tripeptide inhibitor, PRY, at pH 10 | | Descriptor: | Acetylated-Pro-Arg-Tyr Inhibitor, CALCIUM ION, Trypsin | | Authors: | Saikhedkar, N.S, Bhoite, A.S, Giri, A.P, Kulkarni, K.A. | | Deposit date: | 2017-06-29 | | Release date: | 2018-03-28 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Tripeptides derived from reactive centre loop of potato type II protease inhibitors preferentially inhibit midgut proteases of Helicoverpa armigera.
Insect Biochem. Mol. Biol., 95, 2018
|
|
5XA3
 | | Crystal Structure of P450BM3 with Benzyloxycarbonyl-L-prolyl-L-phenylalanine | | Descriptor: | Bifunctional cytochrome P450/NADPH-P450 reductase, DIMETHYL SULFOXIDE, PHENYLALANINE, ... | | Authors: | Shoji, O, Yanagisawa, S, Stanfield, J.K, Suzuki, K, Kasai, C, Cong, Z, Sugimoto, H, Shiro, Y, Watanabe, Y. | | Deposit date: | 2017-03-10 | | Release date: | 2018-02-21 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Direct Hydroxylation of Benzene to Phenol by Cytochrome P450BM3 Triggered by Amino Acid Derivatives.
Angew. Chem. Int. Ed. Engl., 56, 2017
|
|
5XX2
 | | A BPTI-[5,55] variant with C14GA38L mutations | | Descriptor: | Pancreatic trypsin inhibitor, SULFATE ION | | Authors: | Islam, M.M. | | Deposit date: | 2017-07-01 | | Release date: | 2018-07-04 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Hydrophobic surface residues can stabilize a protein through improved water-protein interactions.
Febs J., 2019
|
|
5XX4
 | | A BPTI-[5,55] variant with C14GA38K mutations | | Descriptor: | Pancreatic trypsin inhibitor, SULFATE ION | | Authors: | Islam, M.M. | | Deposit date: | 2017-07-01 | | Release date: | 2018-07-04 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Hydrophobic surface residues can stabilize a protein through improved water-protein interactions.
Febs J., 2019
|
|
6Y7Z
 | | Fragment KCL_914 in complex with MAP kinase p38-alpha | | Descriptor: | 1-(1-adamantyl)-3-ethyl-guanidine, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, CALCIUM ION, ... | | Authors: | De Nicola, G.F, Nichols, C.E. | | Deposit date: | 2020-03-02 | | Release date: | 2020-03-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Fragment KCL_914 in complex with MAP kinase p38-alpha
To Be Published
|
|
6OTG
 | | HIV-1 protease triple mutants V32I, I47V, V82I with GRL-011-11A (a methylamine bis-Tetrahydrofuran P2-Ligand, sulfonamide isostere derivate) | | Descriptor: | (3R,3aS,4R,6aR)-4-(methylamino)hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, FORMIC ACID, GLYCEROL, ... | | Authors: | Wang, Y.-F, Pawar, S, Weber, I.T. | | Deposit date: | 2019-05-03 | | Release date: | 2019-05-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural studies of antiviral inhibitor with HIV-1 protease bearing drug resistant substitutions of V32I, I47V and V82I.
Biochem.Biophys.Res.Commun., 514, 2019
|
|
6Y2C
 | | Crystal structure of the third KH domain of FUBP1 | | Descriptor: | 1,2-ETHANEDIOL, Far upstream element-binding protein 1, ZINC ION | | Authors: | Ni, X, Joerger, A.C, Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-02-15 | | Release date: | 2020-03-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Comparative structural analyses and nucleotide-binding characterization of the four KH domains of FUBP1.
Sci Rep, 10, 2020
|
|
6OXW
 | | HIV-1 Protease NL4-3 WT in Complex with LR-100 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[(2-ethylbutyl)({4-[(1R)-1-hydroxyethyl]phenyl}sulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate, Protease NL4-3 | | Authors: | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2019-05-14 | | Release date: | 2019-08-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.982 Å) | | Cite: | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope.
J.Med.Chem., 62, 2019
|
|
5X8I
 | | Crystal structure of human CLK1 in complex with compound 25 | | Descriptor: | 5-[1-[(1S)-1-(4-fluorophenyl)ethyl]-[1,2,3]triazolo[4,5-c]quinolin-8-yl]-1,3-benzoxazole, Dual specificity protein kinase CLK1 | | Authors: | Sun, Q.Z, Lin, G.F, Li, L.L, Jin, X.T, Huang, L.Y, Zhang, G, Wei, Y.Q, Lu, G.W, Yang, S.Y. | | Deposit date: | 2017-03-02 | | Release date: | 2017-08-16 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.902 Å) | | Cite: | Discovery of Potent and Selective Inhibitors of Cdc2-Like Kinase 1 (CLK1) as a New Class of Autophagy Inducers
J. Med. Chem., 60, 2017
|
|
6OXQ
 | | HIV-1 Protease NL4-3 WT in Complex with UMass8 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-1-benzyl-3-[(2-ethylbutyl){[4-(hydroxymethyl)phenyl]sulfonyl}amino]-2-hydroxypropyl}carbamate, Protease NL4-3, SULFATE ION | | Authors: | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2019-05-14 | | Release date: | 2019-08-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope.
J.Med.Chem., 62, 2019
|
|
6OXV
 | | HIV-1 Protease NL4-3 WT in Complex with LR-85 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[(2-ethylbutyl)({4-[(1S)-1-hydroxyethyl]phenyl}sulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate, Protease NL4-3 | | Authors: | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2019-05-14 | | Release date: | 2019-08-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.991 Å) | | Cite: | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope.
J.Med.Chem., 62, 2019
|
|
6Y4T
 | | Crystal structure of p38 in complex with SR63. | | Descriptor: | 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-1-[[(2~{S})-butan-2-yl]amino]-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | | Authors: | Chaikuad, A, Roehm, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-02-23 | | Release date: | 2020-03-04 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK.
Eur.J.Med.Chem., 208, 2020
|
|
6OXY
 | | HIV-1 Protease NL4-3 WT in Complex with LR2-19 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1S)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate, Protease NL4-3, SULFATE ION | | Authors: | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2019-05-14 | | Release date: | 2019-08-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope.
J.Med.Chem., 62, 2019
|
|
