4Y8W
 
 | | Crystal Structure of Human Cytochrome P450 21A2 Progesterone Complex | | Descriptor: | Cytochrome P450 21-hydroxylase, PROGESTERONE, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Pallan, P.S, Lei, L, Egli, M. | | Deposit date: | 2015-02-16 | | Release date: | 2015-04-15 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | Human Cytochrome P450 21A2, the Major Steroid 21-Hydroxylase: STRUCTURE OF THE ENZYMEPROGESTERONE SUBSTRATE COMPLEX AND RATE-LIMITING C-H BOND CLEAVAGE.
J.Biol.Chem., 290, 2015
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3JS1
 | | Crystal structure of adipocyte fatty acid binding protein covalently modified with 4-hydroxy-2-nonenal | | Descriptor: | Adipocyte fatty acid-binding protein, PHOSPHATE ION | | Authors: | Hellberg, K, Grimsrud, P.A, Kruse, A.C, Banaszak, L.J, Ohlendorf, D.H, Bernlohr, D.A. | | Deposit date: | 2009-09-09 | | Release date: | 2010-08-25 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | X-ray crystallographic analysis of adipocyte fatty acid binding protein (aP2) modified with 4-hydroxy-2-nonenal.
Protein Sci., 19, 2010
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3JTE
 | | Crystal structure of response regulator receiver domain Protein from clostridium thermocellum | | Descriptor: | Response regulator receiver protein | | Authors: | Fedorov, A.A, Fedorov, E.V, Toro, R, Sauder, J.M, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | | Deposit date: | 2009-09-11 | | Release date: | 2009-09-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of response regulator receiver domain
Protein from clostridium thermocellum
To be Published
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3JUV
 | | Crystal structure of human lanosterol 14alpha-demethylase (CYP51) | | Descriptor: | Cycloheptakis-(1-4)-(alpha-D-glucopyranose), Lanosterol 14-alpha demethylase, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Strushkevich, N, MacKenzie, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Usanov, S.A, Park, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-09-15 | | Release date: | 2010-03-02 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (3.12 Å) | | Cite: | Structural basis of human CYP51 inhibition by antifungal azoles.
J. Mol. Biol., 397, 2010
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6RZP
 | | Multicrystal structure of Proteinase K at room temperature using a multilayer monochromator. | | Descriptor: | CALCIUM ION, CHLORIDE ION, GLYCEROL, ... | | Authors: | Sandy, J, Sandy, E, Sanchez-Weatherby, J, Mikolajek, H. | | Deposit date: | 2019-06-13 | | Release date: | 2019-07-17 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Protein-to-structure pipeline for ambient-temperature crystallography at VMXi
Iucrj, 2023
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8UDC
 | | Crystal structure of TcPINK1 in complex with CYC116 | | Descriptor: | (4P)-4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-[4-(morpholin-4-yl)phenyl]pyrimidin-2-amine, DI(HYDROXYETHYL)ETHER, SULFATE ION, ... | | Authors: | Veyron, S, Rasool, S, Trempe, J.F. | | Deposit date: | 2023-09-28 | | Release date: | 2024-04-17 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structural Characterization of a small-molecule inhibitor of PINK1, a precursor tool compound for the study of Parkinson's disease
To Be Published
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3K0J
 | | Crystal structure of the E. coli ThiM riboswitch in complex with thiamine pyrophosphate and the U1A crystallization module | | Descriptor: | MAGNESIUM ION, RNA (87-MER), THIAMINE DIPHOSPHATE, ... | | Authors: | Kulshina, N, Edwards, T.E, Ferre-D'Amare, A.R. | | Deposit date: | 2009-09-24 | | Release date: | 2009-12-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Thermodynamic analysis of ligand binding and ligand binding-induced tertiary structure formation by the thiamine pyrophosphate riboswitch.
Rna, 16, 2010
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6S1B
 | | Crystal Structure of DYRK1A with small molecule inhibitor | | Descriptor: | 1,2-ETHANEDIOL, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, SULFATE ION, ... | | Authors: | Sorrell, F.J, Henderson, S.H, Redondo, C, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Elkins, J.M. | | Deposit date: | 2019-06-18 | | Release date: | 2019-06-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Kinase Scaffold Repurposing in the Public Domain
To be published
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6RQ0
 | | CYP121 in complex with 3-methyl dicyclotyrosine | | Descriptor: | (3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(3-methyl-4-oxidanyl-phenyl)methyl]piperazine-2,5-dione, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Mycocyclosin synthase, ... | | Authors: | Poddar, H, Levy, C. | | Deposit date: | 2019-05-15 | | Release date: | 2020-04-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure-Activity Relationships of cyclo (l-Tyrosyl-l-tyrosine) Derivatives Binding to Mycobacterium tuberculosis CYP121: Iodinated Analogues Promote Shift to High-Spin Adduct.
J.Med.Chem., 62, 2019
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6RQD
 | | CYP121 in complex with 3-chloro dicyclotyrosine | | Descriptor: | (3~{S},6~{S})-3-[(3-chloranyl-4-oxidanyl-phenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione, Mycocyclosin synthase, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Poddar, H, Levy, C. | | Deposit date: | 2019-05-15 | | Release date: | 2020-04-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.499 Å) | | Cite: | Structure-Activity Relationships of cyclo (l-Tyrosyl-l-tyrosine) Derivatives Binding to Mycobacterium tuberculosis CYP121: Iodinated Analogues Promote Shift to High-Spin Adduct.
J.Med.Chem., 62, 2019
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3JR8
 | | Crystal Structure of BthTX-II (Asp49-PLA2 from Bothrops jararacussu snake venom) with calcium ions | | Descriptor: | CALCIUM ION, Phospholipase A2 bothropstoxin-2 | | Authors: | Borges, R.J, dos Santos, J.I, Fontes, M.R.M. | | Deposit date: | 2009-09-08 | | Release date: | 2010-09-08 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural, functional, and bioinformatics studies reveal a new snake venom homologue phospholipase A2 class.
Proteins, 79, 2011
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6S1I
 | | Crystal Structure of DYRK1A with small molecule inhibitor | | Descriptor: | Dual specificity tyrosine-phosphorylation-regulated kinase 1A, SULFATE ION, TETRAETHYLENE GLYCOL, ... | | Authors: | Sorrell, F.J, Henderson, S.H, Redondo, C, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Elkins, J.M. | | Deposit date: | 2019-06-18 | | Release date: | 2019-06-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Mining Public Domain Data to Develop Selective DYRK1A Inhibitors.
Acs Med.Chem.Lett., 11, 2020
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3JSQ
 | | Crystal structure of adipocyte fatty acid binding protein non-covalently modified with 4-hydroxy-2-nonenal | | Descriptor: | (2E,4R)-4-HYDROXYNON-2-ENAL, Adipocyte fatty acid-binding protein, CHLORIDE ION, ... | | Authors: | Hellberg, K, Grimsrud, P.A, Kruse, A.C, Banaszak, L.J, Ohlendorf, D.H, Bernlohr, D.A. | | Deposit date: | 2009-09-10 | | Release date: | 2010-08-25 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | X-ray crystallographic analysis of adipocyte fatty acid binding protein (aP2) modified with 4-hydroxy-2-nonenal.
Protein Sci., 19, 2010
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6S2N
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6RU6
 | | Crystal structure of Casein Kinase I delta (CK1d) in complex with monophosphorylated p63 PAD1P peptide | | Descriptor: | 1,2-ETHANEDIOL, Casein kinase I isoform delta, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, ... | | Authors: | Chaikuad, A, Tuppi, M, Gebel, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Dotsch, V, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-05-27 | | Release date: | 2020-05-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | p63 uses a switch-like mechanism to set the threshold for induction of apoptosis.
Nat.Chem.Biol., 16, 2020
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8V30
 | | Smooth Muscle Gamma Actin (ACTG2) Filament Mutant R40C | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Actin, gamma-enteric smooth muscle, ... | | Authors: | Palmer, N.J, Carman, P.J, Ceron, R.H, Dominguez, R. | | Deposit date: | 2023-11-25 | | Release date: | 2024-05-01 | | Last modified: | 2024-06-12 | | Method: | ELECTRON MICROSCOPY (2.54 Å) | | Cite: | Molecular mechanisms linking missense ACTG2 mutations to visceral myopathy.
Sci Adv, 10, 2024
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4Z0U
 | | RNase HI/SSB-Ct complex | | Descriptor: | Ribonuclease H, SSB-Ct Peptide | | Authors: | Petzold, C, Keck, J.L. | | Deposit date: | 2015-03-26 | | Release date: | 2015-04-29 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Interaction with Single-stranded DNA-binding Protein Stimulates Escherichia coli Ribonuclease HI Enzymatic Activity.
J.Biol.Chem., 290, 2015
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8V2O
 | | Cryo-EM Structure of Wildtype Smooth Muscle Gamma Actin (ACTG2) | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Actin, gamma-enteric smooth muscle, ... | | Authors: | Palmer, N.J, Carman, P.J, Ceron, R.H, Dominguez, R. | | Deposit date: | 2023-11-23 | | Release date: | 2024-05-01 | | Last modified: | 2024-06-12 | | Method: | ELECTRON MICROSCOPY (2.45 Å) | | Cite: | Molecular mechanisms linking missense ACTG2 mutations to visceral myopathy.
Sci Adv, 10, 2024
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4Z22
 | | structure of plasmepsin II from Plasmodium Falciparum complexed with inhibitor DR718A | | Descriptor: | 2-amino-7-phenyl-3-{[(2R,5S)-5-phenyltetrahydrofuran-2-yl]methyl}quinazolin-4(3H)-one, Plasmepsin-2 | | Authors: | Recacha, R, Leitans, J, Tars, K, Jaudzems, K. | | Deposit date: | 2015-03-28 | | Release date: | 2016-01-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | Fragment-Based Discovery of 2-Aminoquinazolin-4(3H)-ones As Novel Class Nonpeptidomimetic Inhibitors of the Plasmepsins I, II, and IV.
J.Med.Chem., 59, 2016
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6RSJ
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3K38
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6RO8
 | | The crystal structure of Acinetobacter radioresistens CYP116B5 heme domain | | Descriptor: | Cytochrome P450 RhF, HISTIDINE, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Ciaramella, A, Catucci, G, Gilardi, G, Di Nardo, G. | | Deposit date: | 2019-05-10 | | Release date: | 2019-08-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal structure of bacterial CYP116B5 heme domain: New insights on class VII P450s structural flexibility and peroxygenase activity.
Int.J.Biol.Macromol., 140, 2019
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6RQ1
 | | CYP121 in complex with 2-methyl dicyclotyrosine | | Descriptor: | (3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(2-methyl-4-oxidanyl-phenyl)methyl]piperazine-2,5-dione, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Mycocyclosin synthase, ... | | Authors: | Poddar, H, Levy, C. | | Deposit date: | 2019-05-15 | | Release date: | 2020-04-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Structure-Activity Relationships of cyclo (l-Tyrosyl-l-tyrosine) Derivatives Binding to Mycobacterium tuberculosis CYP121: Iodinated Analogues Promote Shift to High-Spin Adduct.
J.Med.Chem., 62, 2019
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6RQB
 | | CYP121 in complex with 3-bromo dicyclotyrosine | | Descriptor: | 3-bromo dicyclotyrosine, Mycocyclosin synthase, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Poddar, H, Levy, C. | | Deposit date: | 2019-05-15 | | Release date: | 2020-04-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.459 Å) | | Cite: | Structure-Activity Relationships of cyclo (l-Tyrosyl-l-tyrosine) Derivatives Binding to Mycobacterium tuberculosis CYP121: Iodinated Analogues Promote Shift to High-Spin Adduct.
J.Med.Chem., 62, 2019
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6R4B
 | | Aurora-A in complex with shape-diverse fragment 56 | | Descriptor: | (6~{S})-6-[2,4-bis(fluoranyl)phenyl]-~{N},~{N},4-trimethyl-2-oxidanylidene-5,6-dihydro-1~{H}-pyrimidine-5-carboxamide, ADENOSINE-5'-DIPHOSPHATE, Aurora kinase A, ... | | Authors: | Bayliss, R, McIntyre, P.J. | | Deposit date: | 2019-03-22 | | Release date: | 2019-05-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Construction of a Shape-Diverse Fragment Set: Design, Synthesis and Screen against Aurora-A Kinase.
Chemistry, 25, 2019
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