4O0Y
 
 | | Back pocket flexibility provides group-II PAK selectivity for type 1 kinase inhibitors | | Descriptor: | 4-[1-(4-amino-1,3,5-triazin-2-yl)-2-(ethylamino)-1H-benzimidazol-6-yl]-2-methylbut-3-yn-2-ol, Serine/threonine-protein kinase PAK 4 | | Authors: | Rouge, L, Tam, C, Wang, W. | | Deposit date: | 2013-12-14 | | Release date: | 2014-02-12 | | Last modified: | 2014-02-26 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Back Pocket Flexibility Provides Group II p21-Activated Kinase (PAK) Selectivity for Type I 1/2 Kinase Inhibitors.
J.Med.Chem., 57, 2014
|
|
7KX6
 | | Crystal structure of DCLK1-KD in complex with XMD8-85 | | Descriptor: | 2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, Serine/threonine-protein kinase DCLK1 | | Authors: | Patel, O, Lucet, I. | | Deposit date: | 2020-12-03 | | Release date: | 2021-09-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural basis for small molecule targeting of Doublecortin Like Kinase 1 with DCLK1-IN-1.
Commun Biol, 4, 2021
|
|
6JMW
 | | Structure of the Chromium Protoporphyrin IX-Reconstituted CYP102A1 Haem Domain with N-Abietoyl-L-Tryptophan | | Descriptor: | (2S)-2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]carbonylamino]-3-( 1H-indol-3-yl)propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, Chromium Protoporphyrin IX, ... | | Authors: | Stanfield, J.K, Omura, K, Kasai, C, Sugimoto, H, Shiro, Y, Watanabe, Y, Shoji, O. | | Deposit date: | 2019-03-13 | | Release date: | 2020-03-18 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Crystals in Minutes: Instant On-Site Microcrystallisation of Various Flavours of the CYP102A1 (P450BM3) Haem Domain.
Angew.Chem.Int.Ed.Engl., 59, 2020
|
|
5YCI
 | | Ancestral myoglobin aMbWb' of Basilosaurus relative (polyphyly) | | Descriptor: | Ancestral myoglobin aMbWb' of Basilosaurus relative (polyphyly), PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Isogai, Y, Imamura, H, Nakae, S, Sumi, T, Takahashi, K, Nakagawa, T, Tsuneshige, A, Shirai, T. | | Deposit date: | 2017-09-07 | | Release date: | 2018-09-19 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Tracing whale myoglobin evolution by resurrecting ancient proteins.
Sci Rep, 8, 2018
|
|
4O1T
 | | Crystal structure of murine neuroglobin mutant F106W | | Descriptor: | Neuroglobin, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION | | Authors: | Avella, G, Savino, C, Vallone, B. | | Deposit date: | 2013-12-16 | | Release date: | 2014-06-18 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Engineering the internal cavity of neuroglobin demonstrates the role of the haem-sliding mechanism.
Acta Crystallogr.,Sect.D, 70, 2014
|
|
6CGB
 | | chimera of mouse cadherin-11 EC1 and mouse cadherin-6 EC2 | | Descriptor: | ACETATE ION, CALCIUM ION, Cadherin-11, ... | | Authors: | Brasch, J, Harrison, O.J, Shapiro, L, Kaeser, B. | | Deposit date: | 2018-02-19 | | Release date: | 2018-05-09 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.994 Å) | | Cite: | Homophilic and Heterophilic Interactions of Type II Cadherins Identify Specificity Groups Underlying Cell-Adhesive Behavior.
Cell Rep, 23, 2018
|
|
7SUU
 | |
7TEF
 | | Cytochrome P450 14 alpha-sterol demethylase CYP51 from Mycobacterium marinum | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Cytochrome P450 51B1 Cyp51B1, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Mohamed, H.A, Bruning, J.B, Bell, S.G. | | Deposit date: | 2022-01-04 | | Release date: | 2022-11-30 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | A comparison of the bacterial CYP51 cytochrome P450 enzymes from Mycobacterium marinum and Mycobacterium tuberculosis.
J.Steroid Biochem.Mol.Biol., 221, 2022
|
|
6CH5
 | | Dehaloperoxidase B in complex with substrate 4-Nitroguaiacol | | Descriptor: | 2-methoxy-4-nitrophenol, DI(HYDROXYETHYL)ETHER, Dehaloperoxidase B, ... | | Authors: | de Serrano, V.S, Carey, L.M, Ghiladi, R.A. | | Deposit date: | 2018-02-21 | | Release date: | 2019-01-16 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Peroxidase versus Peroxygenase Activity: Substrate Substituent Effects as Modulators of Enzyme Function in the Multifunctional Catalytic Globin Dehaloperoxidase.
Biochemistry, 57, 2018
|
|
7KFM
 | | Room temperature oxyferrous Dehaloperoxidase B | | Descriptor: | 2-(2-METHOXYETHOXY)ETHANOL, Dehaloperoxidase B, OXYGEN MOLECULE, ... | | Authors: | Carey, L.M, Ghiladi, R.A. | | Deposit date: | 2020-10-14 | | Release date: | 2021-10-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Complementarity of neutron, XFEL and synchrotron crystallography for defining the structures of metalloenzymes at room temperature.
Iucrj, 9, 2022
|
|
6JR3
 | |
7T1F
 | | Crystal structure of GDP-bound T50I mutant of human KRAS4B | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, MAGNESIUM ION | | Authors: | Zhang, Y, Zhang, C. | | Deposit date: | 2021-12-01 | | Release date: | 2022-12-14 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural and functional analyses of a germline KRAS T50I mutation provide insights into Raf activation.
JCI Insight, 8, 2023
|
|
6IXD
 | | X-ray crystal structure of bPI-11 hiv-1 protease complex | | Descriptor: | (4R)-3-[(2S,3S)-3-[2-[4-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2,6-dimethyl-phenoxy]ethanoylamino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-N-[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-4-carboxamide, CHLORIDE ION, GLYCEROL, ... | | Authors: | Adachi, M, Hidaka, K. | | Deposit date: | 2018-12-10 | | Release date: | 2019-05-22 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Acquired Removability of Aspartic Protease Inhibitors by Direct Biotinylation.
Bioconjug.Chem., 30, 2019
|
|
5YM3
 | | CYP76AH1-4pi from salvia miltiorrhiza | | Descriptor: | 4-PHENYL-1H-IMIDAZOLE, Ferruginol synthase, MANGANESE (II) ION, ... | | Authors: | Chang, Z. | | Deposit date: | 2017-10-20 | | Release date: | 2018-10-24 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.601 Å) | | Cite: | Crystal structure of CYP76AH1 in 4-PI-bound state from Salvia miltiorrhiza.
Biochem.Biophys.Res.Commun., 511, 2019
|
|
5U1Q
 | | Grb7-SH2 with bicyclic peptide inhibitor | | Descriptor: | CHLORIDE ION, Growth factor receptor-bound protein 7, LYS-PHE-GLU-GLY-TYR-ASP-ASN-GLU-CST | | Authors: | Watson, G.M, Wilce, M.C.J, Wilce, J.A. | | Deposit date: | 2016-11-28 | | Release date: | 2017-11-15 | | Last modified: | 2020-01-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery, Development, and Cellular Delivery of Potent and Selective Bicyclic Peptide Inhibitors of Grb7 Cancer Target.
J. Med. Chem., 60, 2017
|
|
6CIZ
 | | Human Cytochrome P450 17A1 in complex with inhibitor: abiraterone C6 nitrile | | Descriptor: | 6-cyano-17-(3-pyridyl)-androst-5,16-dien-3-ol, PROTOPORPHYRIN IX CONTAINING FE, Steroid 17-alpha-hydroxylase/17,20 lyase | | Authors: | Scott, E.E, Fehl, C. | | Deposit date: | 2018-02-25 | | Release date: | 2018-06-06 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.601 Å) | | Cite: | Structure-Based Design of Inhibitors with Improved Selectivity for Steroidogenic Cytochrome P450 17A1 over Cytochrome P450 21A2.
J. Med. Chem., 61, 2018
|
|
6CJW
 | | Crystal Structure of Mnk2-D228G in Complex With Inhibitor | | Descriptor: | 3-(pyridin-4-yl)imidazo[1,2-b]pyridazine, MAP kinase-interacting serine/threonine-protein kinase 2, ZINC ION | | Authors: | Han, Q. | | Deposit date: | 2018-02-27 | | Release date: | 2018-05-09 | | Method: | X-RAY DIFFRACTION (3.38 Å) | | Cite: | Structure-based Design of Pyridone-Aminal eFT508 Targeting Dysregulated Translation by Selective Mitogen-activated Protein Kinase Interacting Kinases 1 and 2 (MNK1/2) Inhibition.
J. Med. Chem., 61, 2018
|
|
6CK2
 | | Insulin analog containing a YB26W mutation | | Descriptor: | CHLORIDE ION, Insulin A chain, Insulin B chain, ... | | Authors: | Rege, N.K, Yee, V.C, Weiss, M.A. | | Deposit date: | 2018-02-27 | | Release date: | 2018-06-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structure-based stabilization of insulin as a therapeutic protein assembly via enhanced aromatic-aromatic interactions.
J. Biol. Chem., 293, 2018
|
|
6CKE
 | | Dehaloperoxidase B in complex with 4-Br-guaiacol | | Descriptor: | 4-bromo-2-methoxyphenol, Dehaloperoxidase B, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Carey, L.M, Ghiladi, R.A. | | Deposit date: | 2018-02-27 | | Release date: | 2019-03-06 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | Peroxidase versus Peroxygenase Activity: Substrate Substituent Effects as Modulators of Enzyme Function in the Multifunctional Catalytic Globin Dehaloperoxidase.
Biochemistry, 57, 2018
|
|
6CSW
 | | Crystal Structure of the Human vaccinia-related kinase bound to a N-methyl-N-propyl-dihydropteridine inhibitor | | Descriptor: | (7R)-5-butyl-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7,8-dimethyl-7,8-dihydropteridin-6(5H)-one, ACETATE ION, CHLORIDE ION, ... | | Authors: | dos Reis, C.V, de Souza, G.P, Counago, R.M, Chiodi, C.G, Azevedo, A, Guimaraes, C, Mascarello, A, Gama, F, Ferreira, M, Massirer, K.B, Arruda, P, Edwards, A.M, Elkins, J.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-03-21 | | Release date: | 2018-04-04 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Crystal Structure of the Human vaccinia-related kinase bound to a N-methyl-N-propyl-dihydropteridine inhibitor
To Be Published
|
|
8ELU
 | | HRAS R97G Crystal form 1 | | Descriptor: | CALCIUM ION, GTPase HRas, MAGNESIUM ION, ... | | Authors: | Johnson, C.W, Rodrigues, J.A, Mattos, C. | | Deposit date: | 2022-09-26 | | Release date: | 2023-09-06 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Allosteric site variants affect GTP hydrolysis on Ras.
Protein Sci., 32, 2023
|
|
5YIC
 | | Crystal Structure of KNI-10333 bound Plasmepsin II (PMII) from Plasmodium falciparum | | Descriptor: | (4R)-3-[(2S,3S)-3-[[(2R)-2-[2-(4-aminophenyl)ethanoylamino]-3-methylsulfanyl-propanoyl]amino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-N-[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-4-carboxamide, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, GLYCEROL, ... | | Authors: | Mishra, V, Rathore, I, Bhaumik, P. | | Deposit date: | 2017-10-03 | | Release date: | 2018-07-11 | | Last modified: | 2019-05-29 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Deciphering the mechanism of potent peptidomimetic inhibitors targeting plasmepsins - biochemical and structural insights.
Febs J., 285, 2018
|
|
8ELW
 | | HRAS R97A Crystal Form 1 T-State | | Descriptor: | CALCIUM ION, GTPase HRas, MAGNESIUM ION, ... | | Authors: | Davis, K, Johnson, C.W, Mattos, C. | | Deposit date: | 2022-09-26 | | Release date: | 2023-09-06 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.699 Å) | | Cite: | Allosteric site variants affect GTP hydrolysis on Ras.
Protein Sci., 32, 2023
|
|
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
|
|
5YJ3
 | | Crystal structure of TZAP and telomeric DNA complex | | Descriptor: | DNA (5'-D(*CP*CP*TP*AP*AP*CP*CP*CP*TP*AP*AP*CP*CP*CP*TP*AP*AP*C)-3'), DNA (5'-D(*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*G)-3'), Telomere zinc finger-associated protein, ... | | Authors: | Li, F, Zhao, Y. | | Deposit date: | 2017-10-07 | | Release date: | 2017-12-06 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.845 Å) | | Cite: | The 11th C2H2 zinc finger and an adjacent C-terminal arm are responsible for TZAP recognition of telomeric DNA.
Cell Res., 28, 2018
|
|
