PDB: 245663 resultsInfo pagesStatus searchChemie searchBIRD

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3DCC	Use of Carbonic Anhydrase II, IX Active-Site Mimic, for the Purpose of Screening Inhibitors for Possible Anti-Cancer Properties Descriptor: 5-(2-chlorophenyl)-1,3,4-thiadiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION Authors: Genis, C, Sippel, K.H, Case, N, Govindasamy, L, Agbandje-Mckenna, M, Mckenna, R. Deposit date: 2008-06-03 Release date: 2009-03-03 Last modified: 2023-08-30 Method: X-RAY DIFFRACTION (1.6 Å) Cite: Design of a carbonic anhydrase IX active-site mimic to screen inhibitors for possible anticancer properties Biochemistry, 48, 2009
7T67	SARS-CoV-2 S (Spike Glycoprotein) D614G with One(1) RBD Up Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein Authors: Byrne, P.O, McLellan, J.S. Deposit date: 2021-12-13 Release date: 2022-08-24 Last modified: 2025-05-28 Method: ELECTRON MICROSCOPY (3 Å) Cite: IgG-like bispecific antibodies with potent and synergistic neutralization against circulating SARS-CoV-2 variants of concern. Nat Commun, 13, 2022
3D8W	Use of a carbonic Anhydrase II, IX Active-site Mimic, for the Purpose of Screening Inhibitors for Possible Anti-Cancer Properties Descriptor: 5-[(phenylsulfonyl)amino]-1,3,4-thiadiazole-2-sulfonamide, Carbonic anhydrase II, ZINC ION Authors: Genis, C, Sippel, K.H, Case, N, Govindasamy, L, Agbandje-Mckenna, M, Mckenna, R. Deposit date: 2008-05-26 Release date: 2009-03-03 Last modified: 2023-08-30 Method: X-RAY DIFFRACTION (1.7 Å) Cite: Design of a carbonic anhydrase IX active-site mimic to screen inhibitors for possible anticancer properties Biochemistry, 48, 2009
5IS4	Endothiapepsin in complex with chiral brominated primary amine fragment Descriptor: (1S)-2-amino-1-(4-bromophenyl)ethan-1-ol, ACETATE ION, DIMETHYL SULFOXIDE, ... Authors: Radeva, N, Heine, A, Klebe, G. Deposit date: 2016-03-15 Release date: 2017-03-29 Last modified: 2024-11-13 Method: X-RAY DIFFRACTION (1.368 Å) Cite: Crystallographic Fragment Screening of an Entire Library to be published
8Q3D	HsNMT1 in complex with both MyrCoA and GNCFSKPR(NH2) inhibitor peptide Descriptor: CHLORIDE ION, COENZYME A, GLYCEROL, ... Authors: Dian, C, Giglione, C, Meinnel, T. Deposit date: 2023-08-04 Release date: 2024-08-14 Last modified: 2025-02-26 Method: X-RAY DIFFRACTION (2.15 Å) Cite: Novel, tightly structurally related N-myristoyltransferase inhibitors display equally potent yet distinct inhibitory mechanisms. Structure, 32, 2024
5I9I	Crystal structure of LP_PLA2 in complex with Darapladib Descriptor: N-[2-(diethylamino)ethyl]-2-{2-[(4-fluorobenzyl)sulfanyl]-4-oxo-4,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-1-yl}-N-{[ 4'-(trifluoromethyl)biphenyl-4-yl]methyl}acetamide, Platelet-activating factor acetylhydrolase, SULFATE ION Authors: Liu, Q.F, Xu, Y.C. Deposit date: 2016-02-20 Release date: 2016-06-15 Last modified: 2023-11-08 Method: X-RAY DIFFRACTION (2.7 Å) Cite: Structural and Thermodynamic Characterization of Protein-Ligand Interactions Formed between Lipoprotein-Associated Phospholipase A2 and Inhibitors J.Med.Chem., 59, 2016
5KX7	Irak4-inhibitor co-structure Descriptor: Interleukin-1 receptor-associated kinase 4, ~{N}-(3-aminocarbonyl-1-methyl-pyrazol-4-yl)-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide Authors: Fischmann, T.O. Deposit date: 2016-07-20 Release date: 2016-08-17 Last modified: 2024-10-16 Method: X-RAY DIFFRACTION (2.8 Å) Cite: Efforts towards the optimization of a bi-aryl class of potent IRAK4 inhibitors. Bioorg.Med.Chem.Lett., 26, 2016
8BUX	Rab-binding domain of human MiniBAR Descriptor: 1,2-ETHANEDIOL, Granule associated Rac and RHOG effector protein 1, MAGNESIUM ION, ... Authors: Pylypenko, O, Hammich, H, Houdusse, A. Deposit date: 2022-12-01 Release date: 2023-12-13 Last modified: 2025-06-25 Method: X-RAY DIFFRACTION (1.86 Å) Cite: MiniBAR/GARRE1 is a dual Rac and Rab effector required for ciliogenesis. Dev.Cell, 58, 2023
4XV3	B-Raf Kinase V600E oncogenic mutant in complex with PLX7922 Descriptor: N'-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}-N-ethyl-N-methylsulfuric diamide, Serine/threonine-protein kinase B-raf Authors: Zhang, Y, Zhang, C. Deposit date: 2015-01-26 Release date: 2015-10-28 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (2.8 Å) Cite: RAF inhibitors that evade paradoxical MAPK pathway activation. Nature, 526, 2015
3TX6	The Structure of a putative ABC-transporter periplasmic component from Rhodopseudomonas palustris Descriptor: 1,2-ETHANEDIOL, 3-(4-HYDROXY-PHENYL)PYRUVIC ACID, ACETIC ACID, ... Authors: Cuff, M.E, Mack, J.C, Zerbs, S, Collart, F, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) Deposit date: 2011-09-22 Release date: 2011-11-09 Last modified: 2024-11-20 Method: X-RAY DIFFRACTION (1.5 Å) Cite: Structural and functional characterization of solute binding proteins for aromatic compounds derived from lignin: p-Coumaric acid and related aromatic acids. Proteins, 81, 2013
6M60	Plumbagin in complex with CRM1#-Ran-RanBP1 Descriptor: (2~{R})-2-methyl-5-oxidanyl-2,3-dihydronaphthalene-1,4-dione, CHLORIDE ION, DIMETHYL SULFOXIDE, ... Authors: Sun, Q, Lei, Y. Deposit date: 2020-03-12 Release date: 2021-06-09 Last modified: 2024-10-30 Method: X-RAY DIFFRACTION (2.17 Å) Cite: Novel Mechanistic Observations and NES-Binding Groove Features Revealed by the CRM1 Inhibitors Plumbagin and Oridonin. J.Nat.Prod., 84, 2021
7PUP	INOSITOL 1,3,4-TRISPHOSPHATE 5/6-KINASE 4 from Arabidopsis thaliana (AtITPK4) in complex with ATP Descriptor: ADENOSINE-5'-TRIPHOSPHATE, Inositol 1,3,4-trisphosphate 5/6-kinase 4 Authors: Whitfield, H, He, S, Brearley, C.A, Hemmings, A.M. Deposit date: 2021-09-30 Release date: 2022-10-12 Last modified: 2024-11-13 Method: X-RAY DIFFRACTION (1.91 Å) Cite: Diversification in the inositol tris/tetrakisphosphate kinase (ITPK) family: crystal structure and enzymology of the outlier AtITPK4. Biochem.J., 480, 2023
6V3H	Structure of NPC1-like intracellular cholesterol transporter 1 (NPC1L1) in complex with an ezetimibe analog Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-(4-{3-[(methylsulfonyl)amino]prop-1-yn-1-yl}phenyl)-4-oxoazetidin-2-yl]phenyl beta-D-glucopyranosiduronic acid, ... Authors: Huang, C.S, Yu, X, Min, X, Wang, Z. Deposit date: 2019-11-25 Release date: 2020-07-01 Last modified: 2024-11-20 Method: ELECTRON MICROSCOPY (3.5 Å) Cite: Cryo-EM structures of NPC1L1 reveal mechanisms of cholesterol transport and ezetimibe inhibition Sci Adv, 6, 2020
5W2O	Crystal structure of Mycobacterium tuberculosis KasA Descriptor: 3,3',3''-phosphanetriyltripropanoic acid, 3-oxoacyl-[acyl-carrier-protein] synthase 1, CHLORIDE ION, ... Authors: Capodagli, G.C, Neiditch, M.B. Deposit date: 2017-06-06 Release date: 2018-12-05 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Synergistic Lethality of a Binary Inhibitor of Mycobacterium tuberculosis KasA. MBio, 9, 2018
7ZXE	Structure of SNAPc containing Pol II pre-initiation complex bound to U1 snRNA promoter (OC) Descriptor: Non-template strand, TATA-box-binding protein, Template strand, ... Authors: Rengachari, S, Schilbach, S, Kaliyappan, T, Gouge, J, Zumer, K, Schwarz, J, Urlaub, H, Dienemann, C, Vannini, A, Cramer, P. Deposit date: 2022-05-20 Release date: 2022-11-30 Last modified: 2024-07-24 Method: ELECTRON MICROSCOPY (3.5 Å) Cite: Structural basis of SNAPc-dependent snRNA transcription initiation by RNA polymerase II. Nat.Struct.Mol.Biol., 29, 2022
7ZWC	Structure of SNAPc:TBP-TFIIA-TFIIB sub-complex bound to U5 snRNA promoter Descriptor: Non-template strand, TATA-box-binding protein, Template strand, ... Authors: Rengachari, S, Schilbach, S, Kaliyappan, T, Gouge, J, Zumer, K, Schwarz, J, Urlaub, H, Dienemann, C, Vannini, A, Cramer, P. Deposit date: 2022-05-19 Release date: 2022-11-30 Last modified: 2024-07-24 Method: ELECTRON MICROSCOPY (3.2 Å) Cite: Structural basis of SNAPc-dependent snRNA transcription initiation by RNA polymerase II. Nat.Struct.Mol.Biol., 29, 2022
8BVA	Crystal Structure of Mus musculus Protein Arginine Methyltransferase 2 in complex with RSF1_114-126 Descriptor: (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[(~{E})-prop-1-enyl]oxolane-3,4-diol, L(+)-TARTARIC ACID, POTASSIUM ION, ... Authors: Cura, V, Troffer-Charlier, N, Marechal, N, Bonnefond, L, Cavarelli, J. Deposit date: 2022-12-02 Release date: 2023-12-13 Last modified: 2024-10-16 Method: X-RAY DIFFRACTION (2.19 Å) Cite: Crystal Structure of Mus musculus Protein Arginine Methyltransferase 2 in complex with RSF1_114-126 To Be Published
5W0A	Crystal structure of Trichoderma harzianum endoglucanase I Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Glucanase, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose Authors: Godoy, A.S, Pellegrini, V.O.A, Sonoda, M.T, Kadowaki, M.A, Nascimento, A.S, Polikarpov, I. Deposit date: 2017-05-30 Release date: 2018-05-30 Last modified: 2024-11-13 Method: X-RAY DIFFRACTION (2.898 Å) Cite: Structure and dynamics of Trichoderma harzianum Cel7B suggest molecular architecture adaptations required for a wide spectrum of activities on plant cell wall polysaccharides. Biochim Biophys Acta Gen Subj, 1863, 2019
8QCC	E.coli IspE in complex with a ligand (1) Descriptor: 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... Authors: Hamid, R. Deposit date: 2023-08-25 Release date: 2024-09-11 Last modified: 2025-03-26 Method: X-RAY DIFFRACTION (1.9 Å) Cite: IspE kinase as an anti-infective target: Role of a hydrophobic pocket in inhibitor binding. Structure, 32, 2024
5LBX	Structure of the T175V Etr1p mutant in the trigonal form P312 in complex with NADP and crotonyl-CoA Descriptor: CHLORIDE ION, CROTONYL COENZYME A, Enoyl-[acyl-carrier-protein] reductase [NADPH, ... Authors: Wagner, T, Rosenthal, R.G, Voegeli, B, Shima, S, Erb, T.J. Deposit date: 2016-06-17 Release date: 2017-05-10 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (2.5 Å) Cite: A conserved threonine prevents self-intoxication of enoyl-thioester reductases. Nat. Chem. Biol., 13, 2017
9BX7	Fab 8C1 in complex with OspCA peptide P20 (residues 131-150) Descriptor: 1,2-ETHANEDIOL, 8C1 Fab Heavy Chain, 8C1 Fab Light Chain, ... Authors: Rudolph, M.J, Mantis, N. Deposit date: 2024-05-22 Release date: 2025-08-27 Method: X-RAY DIFFRACTION (1.7 Å) Cite: Fab 8C1 in complex with OspCA peptide P20 (residues 131-150) To Be Published
3DBU	Use of Carbonic Anhydrase II, IX Active-Site Mimic, for the Purpose of Screening Inhibitors for Possible Anti-Cancer Properties Descriptor: 5-[(phenylsulfonyl)amino]-1,3,4-thiadiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION Authors: Genis, C, Sippel, K.H, Case, N, Govindasamy, L, Agbandje-Mckenna, M, Mckenna, R. Deposit date: 2008-06-02 Release date: 2009-03-03 Last modified: 2023-08-30 Method: X-RAY DIFFRACTION (1.7 Å) Cite: Design of a carbonic anhydrase IX active-site mimic to screen inhibitors for possible anticancer properties Biochemistry, 48, 2009
8QDW	NMR2 Structure of KRAS G12V (GMPPNP bound) in complex with N-methyl-1-(1-phenylpyrazol-4-yl)methanamine Descriptor: N-methyl-1-(1-phenyl-1H-pyrazol-4-yl)methanamine, RASK GTPase (Fragment) Authors: Buetikofer, M, Orts, J. Deposit date: 2023-08-30 Release date: 2024-09-11 Last modified: 2025-05-07 Method: SOLUTION NMR Cite: NMR2-Based Drug Discovery Pipeline Presented on the Oncogenic Protein KRAS. J.Am.Chem.Soc., 147, 2025
6S14	Crystal Structure of DYRK1A with small molecule inhibitor Descriptor: Dual specificity tyrosine-phosphorylation-regulated kinase 1A, SULFATE ION, ~{N}-cyclopropyl-~{N}-methyl-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine 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: 2024-11-20 Method: X-RAY DIFFRACTION (1.05 Å) Cite: Kinase Scaffold Repurposing in the Public Domain To be published
5YC7	The crystal structure of uPA in complex with 4-Bromobenzylamirne at pH7.4 Descriptor: 1-(4-BROMOPHENYL)METHANAMINE, SULFATE ION, Urokinase-type plasminogen activator Authors: Jiang, L.G, Zhang, X, Huang, M.D. Deposit date: 2017-09-06 Release date: 2018-10-03 Last modified: 2024-10-30 Method: X-RAY DIFFRACTION (2 Å) Cite: Halogen bonding for the design of inhibitors by targeting the S1 pocket of serine proteases Rsc Adv, 8, 2018

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