2VTA
 
 | | 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: | 1H-indazole, CELL DIVISION PROTEIN KINASE 2, GLYCEROL | | 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: | 2008-05-13 | | Release date: | 2008-08-05 | | Last modified: | 2024-05-08 | | 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
|
|
6EST
 | |
5RXN
 | |
3C1K
 | | Crystal structure of thrombin in complex with inhibitor 15 | | Descriptor: | 2-{3-[(benzylsulfonyl)amino]-6-methyl-2-oxopyridin-1(2H)-yl}-N-({1-[2-(tert-butylamino)-2-oxoethyl]-4-methyl-1H-imidazol-5-yl}methyl)acetamide, Hirugen, Prothrombin | | Authors: | Yan, Y. | | Deposit date: | 2008-01-23 | | Release date: | 2008-03-18 | | Last modified: | 2013-03-13 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Structure-based design of novel groups for use in the P1 position of thrombin inhibitor scaffolds. Part 2: N-acetamidoimidazoles.
Bioorg.Med.Chem.Lett., 18, 2008
|
|
7EST
 | |
4WMQ
 | |
4WMY
 | |
5FX2
 | |
3FX2
 | |
8HID
 | | HUMAN ERYTHROCYTE CATALSE COMPLEXED WITH BT-Br | | Descriptor: | (~{S})-azanyl-[2-[[3-bromanyl-4-(diethylamino)phenyl]methyl]hydrazinyl]methanethiol, Catalase, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Lin, H.-Y, Yang, G.-F. | | Deposit date: | 2022-11-19 | | Release date: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | A catalase inhibitor: Targeting the NADPH-binding site for castration-resistant prostate cancer therapy.
Redox Biol, 63, 2023
|
|
8H53
 | | Human asparaginyl-tRNA synthetase in complex with asparagine-AMP | | Descriptor: | 4-AMINO-1,4-DIOXOBUTAN-2-AMINIUM ADENOSINE-5'-MONOPHOSPHATE, Asparagine--tRNA ligase, cytoplasmic, ... | | Authors: | Park, J.S, Han, B.W. | | Deposit date: | 2022-10-12 | | Release date: | 2023-10-25 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Reaction hijacking inhibition of Plasmodium falciparum asparagine tRNA synthetase.
Nat Commun, 15, 2024
|
|
3JPT
 | | Ternary complex of DNA polymerase beta with a dideoxy terminated primer and 2'-deoxyguanosine 5'-beta, gamma-fluoro chloro methylene triphosphate | | Descriptor: | 5'-D(*CP*CP*GP*AP*CP*CP*GP*CP*GP*CP*AP*TP*CP*AP*GP*C)-3', 5'-D(*GP*CP*TP*GP*AP*TP*GP*CP*GP*(DOC))-3', 5'-D(P*GP*TP*CP*GP*G)-3', ... | | Authors: | Batra, V.K, Upton, J, Kashmerov, B, Beard, W.A, Wilson, S.H, Goodman, M.F, McKenna, C.E. | | Deposit date: | 2009-09-04 | | Release date: | 2010-06-02 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Halogenated beta,gamma-Methylene- and Ethylidene-dGTP-DNA Ternary Complexes with DNA Polymerase beta: Structural Evidence for Stereospecific Binding of the Fluoromethylene Analogues.
J.Am.Chem.Soc., 132, 2010
|
|
3JPS
 | | Ternary complex of DNA polymerase beta with a dideoxy terminated primer and 2'-deoxyguanosine 5'-beta, gamma-fluoro methyl methylene triphosphate | | Descriptor: | 2'-deoxy-5'-O-[(S)-{[(S)-[(1R)-1-fluoro-1-phosphonoethyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine, 5'-D(*CP*CP*GP*AP*CP*CP*GP*CP*GP*CP*AP*TP*CP*AP*GP*C)-3', 5'-D(*GP*CP*TP*GP*AP*TP*GP*CP*GP*(DOC))-3', ... | | Authors: | Batra, V.K, Upton, J, Kashmerov, B, Beard, W.A, Wilson, S.H, Goodman, M.F, McKenna, C.E. | | Deposit date: | 2009-09-04 | | Release date: | 2010-06-02 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Halogenated beta,gamma-Methylene- and Ethylidene-dGTP-DNA Ternary Complexes with DNA Polymerase beta: Structural Evidence for Stereospecific Binding of the Fluoromethylene Analogues.
J.Am.Chem.Soc., 132, 2010
|
|
1ZTS
 | | Solution Structure of Bacillus Subtilis Protein YQBG: Northeast Structural Genomics Consortium Target SR215 | | Descriptor: | Hypothetical protein yqbG | | Authors: | Liu, G, Shen, Y, Xiao, R, Acton, T, Ma, L, Joachimiak, A, Montelione, G.T, Szyperski, T, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2005-05-27 | | Release date: | 2005-07-12 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | NMR structure of protein yqbG from Bacillus subtilis reveals a novel alpha-helical protein fold.
Proteins, 62, 2006
|
|
3JPN
 | | Ternary complex of DNA polymerase beta with a dideoxy terminated primer and 2'-deoxyguanosine 5'-beta, gamma-dichloro methylene triphosphate | | Descriptor: | 2'-deoxy-5'-O-[(S)-{[(R)-[dichloro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine, 5'-D(*CP*CP*GP*AP*CP*CP*GP*CP*GP*CP*AP*TP*CP*AP*GP*C)-3', 5'-D(*GP*CP*TP*GP*AP*TP*GP*CP*GP*(DOC))-3', ... | | Authors: | Batra, V.K, Upton, J, Kashmerov, B, Beard, W.A, Wilson, S.H, Goodman, M.F, McKenna, C.E. | | Deposit date: | 2009-09-04 | | Release date: | 2010-06-02 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Halogenated beta,gamma-Methylene- and Ethylidene-dGTP-DNA Ternary Complexes with DNA Polymerase beta: Structural Evidence for Stereospecific Binding of the Fluoromethylene Analogues.
J.Am.Chem.Soc., 132, 2010
|
|
3JPR
 | | Ternary complex of DNA polymerase beta with a dideoxy terminated primer and 2'-deoxyguanosine 5'-beta, gamma-dimethyl methylene triphosphate | | Descriptor: | 2'-deoxy-5'-O-[(S)-hydroxy{[(S)-hydroxy(1-methyl-1-phosphonoethyl)phosphoryl]oxy}phosphoryl]guanosine, 5'-D(*CP*CP*GP*AP*CP*CP*GP*CP*GP*CP*AP*TP*CP*AP*GP*C)-3', 5'-D(*GP*CP*TP*GP*AP*TP*GP*CP*GP*(DOC))-3', ... | | Authors: | Batra, V.K, Upton, J, Kashmerov, B, Beard, W.A, Wilson, S.H, Goodman, M.F, McKenna, C.E. | | Deposit date: | 2009-09-04 | | Release date: | 2010-06-02 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Halogenated beta,gamma-Methylene- and Ethylidene-dGTP-DNA Ternary Complexes with DNA Polymerase beta: Structural Evidence for Stereospecific Binding of the Fluoromethylene Analogues.
J.Am.Chem.Soc., 132, 2010
|
|
7SIE
 | | Structure of AAP A-domain (residues 351-605) from Staphylococcus epidermidis | | Descriptor: | Accumulation associated protein, CALCIUM ION, CHLORIDE ION | | Authors: | Atkin, K.E, Brentnall, A.S, Dodson, E.J, Whelan, F, Clark, L, Turkenburg, J.P, Potts, J.R. | | Deposit date: | 2021-10-13 | | Release date: | 2022-10-19 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Staphylococcal Periscope proteins Aap, SasG, and Pls project noncanonical legume-like lectin adhesin domains from the bacterial surface.
J.Biol.Chem., 299, 2023
|
|
7SJK
 | | Structure of PLS A-domain (residues 391-656) from Staphylococcus aureus | | Descriptor: | CALCIUM ION, Pls Plasmin sensitive surface protein | | Authors: | Clark, L, Whelan, F, Atkin, K.E, Brentnall, A.S, Dodson, E.J, Turkenburg, J.P, Potts, J.R. | | Deposit date: | 2021-10-18 | | Release date: | 2022-10-26 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.208 Å) | | Cite: | Staphylococcal Periscope proteins Aap, SasG, and Pls project noncanonical legume-like lectin adhesin domains from the bacterial surface.
J.Biol.Chem., 299, 2023
|
|
7SMH
 | | Structure of SASG A-domain (residues 163-419) from Staphylococcus aureus | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, Surface protein G | | Authors: | Atkin, K.E, Whelan, F, Brentnall, A.S, Dodson, E.J, Turkenburg, J.P, Potts, J.R. | | Deposit date: | 2021-10-25 | | Release date: | 2022-11-02 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Staphylococcal Periscope proteins Aap, SasG, and Pls project noncanonical legume-like lectin adhesin domains from the bacterial surface.
J.Biol.Chem., 299, 2023
|
|
6VJJ
 | | Crystal Structure of wild-type KRAS4b (GMPPNP-bound) in complex with RAS-binding domain (RBD) of RAF1/CRAF | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Tran, T.H, Dharmaiah, S, Simanshu, D.K. | | Deposit date: | 2020-01-16 | | Release date: | 2020-11-25 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | KRAS interaction with RAF1 RAS-binding domain and cysteine-rich domain provides insights into RAS-mediated RAF activation.
Nat Commun, 12, 2021
|
|
6VMX
 | | Structure of HD14 TCR in complex with HLA-B7 presenting an EBV epitope | | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Farenc, C, Rossjohn, J, Gras, S. | | Deposit date: | 2020-01-28 | | Release date: | 2020-07-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | A Shared TCR Bias toward an Immunogenic EBV Epitope Dominates in HLA-B*07:02-Expressing Individuals.
J Immunol., 205, 2020
|
|
4DJF
 | | Crystal structure of folate-bound corrinoid iron-sulfur protein (CFeSP) in complex with its methyltransferase (MeTr), co-crystallized with folate and Ti(III) citrate reductant | | Descriptor: | 5-METHYL-5,6,7,8-TETRAHYDROFOLIC ACID, 5-methyltetrahydrofolate corrinoid/iron sulfur protein methyltransferase, CALCIUM ION, ... | | Authors: | Kung, Y, Drennan, C.L. | | Deposit date: | 2012-02-01 | | Release date: | 2012-03-14 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3.03 Å) | | Cite: | Visualizing molecular juggling within a B12-dependent methyltransferase complex.
Nature, 484, 2012
|
|
4DTG
 | | Hemostatic effect of a monoclonal antibody mAb 2021 blocking the interaction between FXa and TFPI in a rabbit hemophilia model | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, GLYCEROL, Humanized recombinant FAB fragment, ... | | Authors: | Svensson, L.A, Breinholt, J, Krogh, B.O, Hilden, I. | | Deposit date: | 2012-02-21 | | Release date: | 2012-06-13 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Hemostatic effect of a monoclonal antibody mAb 2021 blocking the interaction between FXa and TFPI in a rabbit hemophilia model.
Blood, 119, 2012
|
|
8RXN
 | | REFINEMENT OF RUBREDOXIN FROM DESULFOVIBRIO VULGARIS AT 1.0 ANGSTROMS WITH AND WITHOUT RESTRAINTS | | Descriptor: | FE (III) ION, RUBREDOXIN, SULFATE ION | | Authors: | Dauter, Z, Sieker, L, Wilson, K. | | Deposit date: | 1991-08-26 | | Release date: | 1993-10-31 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Refinement of rubredoxin from Desulfovibrio vulgaris at 1.0 A with and without restraints.
Acta Crystallogr.,Sect.B, 48, 1992
|
|
8R7H
 | | Cryo-EM structure of Human SHMT1 | | Descriptor: | Serine hydroxymethyltransferase, cytosolic | | Authors: | Spizzichino, S, Marabelli, C, Bharadwaj, A, Jakobi, A.J, Chaves-Sanjuan, A, Giardina, G, Bolognesi, M, Cutruzzola, F. | | Deposit date: | 2023-11-24 | | Release date: | 2024-07-24 | | Last modified: | 2024-08-07 | | Method: | ELECTRON MICROSCOPY (3.29 Å) | | Cite: | Structure-based mechanism of riboregulation of the metabolic enzyme SHMT1.
Mol.Cell, 84, 2024
|
|
