5JGR
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![BU of 5jgr by Molmil](/molmil-images/mine/5jgr) | Spin-Labeled T4 Lysozyme Construct K43V1 | Descriptor: | CHLORIDE ION, Endolysin, HEXANE-1,6-DIOL, ... | Authors: | Balo, A.R, Feyrer, H, Ernst, O.P. | Deposit date: | 2016-04-20 | Release date: | 2017-02-15 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Toward Precise Interpretation of DEER-Based Distance Distributions: Insights from Structural Characterization of V1 Spin-Labeled Side Chains. Biochemistry, 55, 2016
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5JGX
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![BU of 5jgx by Molmil](/molmil-images/mine/5jgx) | Spin-Labeled T4 Lysozyme Construct V131V1 | Descriptor: | CHLORIDE ION, Endolysin, PHOSPHATE ION, ... | Authors: | Balo, A.R, Feyrer, H, Ernst, O.P. | Deposit date: | 2016-04-20 | Release date: | 2017-02-15 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.533 Å) | Cite: | Toward Precise Interpretation of DEER-Based Distance Distributions: Insights from Structural Characterization of V1 Spin-Labeled Side Chains. Biochemistry, 55, 2016
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5JIX
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![BU of 5jix by Molmil](/molmil-images/mine/5jix) | PKG II's Carboxyl Terminal Cyclic Nucleotide Binding Domain (CNB-B) in a complex with 8-Br-cGMP | Descriptor: | 1,2-ETHANEDIOL, 2-amino-8-bromo-9-[(2R,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1,9-dihydro-6H-purin-6-one, 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, ... | Authors: | Campbell, J.C, Kim, C.W. | Deposit date: | 2016-04-22 | Release date: | 2017-05-03 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Structural Basis of Analog Specificity in PKG I and II. ACS Chem. Biol., 12, 2017
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6G8F
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![BU of 6g8f by Molmil](/molmil-images/mine/6g8f) | Crystal structure of UTX complexed with GSK-J1 | Descriptor: | 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoic acid, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Esposito, C, Sledz, P, Caflisch, A. | Deposit date: | 2018-04-08 | Release date: | 2018-10-10 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.043 Å) | Cite: | In Silico Identification of JMJD3 Demethylase Inhibitors. J Chem Inf Model, 58, 2018
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6C6C
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![BU of 6c6c by Molmil](/molmil-images/mine/6c6c) | Structure of glycolipid aGSA[20,6P] in complex with mouse CD1d | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Antigen-presenting glycoprotein CD1d1, Beta-2-microglobulin, ... | Authors: | Zajonc, D.M, Wang, J. | Deposit date: | 2018-01-18 | Release date: | 2019-01-30 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | A molecular switch in mouse CD1d modulates natural killer T cell activation by alpha-galactosylsphingamides. J.Biol.Chem., 294, 2019
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7O2P
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![BU of 7o2p by Molmil](/molmil-images/mine/7o2p) | Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 in complex with ITF3756 | Descriptor: | 1,2-ETHANEDIOL, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DI(HYDROXYETHYL)ETHER, ... | Authors: | Zrubek, K, Sandrone, G, Cukier, C.D, Stevenazzi, A. | Deposit date: | 2021-03-31 | Release date: | 2021-10-27 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Role of Fluorination in the Histone Deacetylase 6 (HDAC6) Selectivity of Benzohydroxamate-Based Inhibitors. Acs Med.Chem.Lett., 12, 2021
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3JT9
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![BU of 3jt9 by Molmil](/molmil-images/mine/3jt9) | Structure of neuronal nitric oxide synthase heme domain in the ferrous state complexed with N~5~-[2-(ethylsulfanyl)ethanimidoyl]-L-ornithine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, Nitric oxide synthase, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2009-09-11 | Release date: | 2010-01-12 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Heme-coordinating inhibitors of neuronal nitric oxide synthase. Iron-thioether coordination is stabilized by hydrophobic contacts without increased inhibitor potency. J.Am.Chem.Soc., 132, 2010
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3MP3
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![BU of 3mp3 by Molmil](/molmil-images/mine/3mp3) | Crystal Structure of Human Lyase in complex with inhibitor HG-CoA | Descriptor: | (3R,5S,9R,21S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9,21-tetrahydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphatricosan-23-oic acid 3,5-dioxide, 3-HYDROXYPENTANEDIOIC ACID, Hydroxymethylglutaryl-CoA lyase, ... | Authors: | Fu, Z, Runquist, J.A, Montgomery, C, Miziorko, H.M, Kim, J.-J.P. | Deposit date: | 2010-04-24 | Release date: | 2010-06-16 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Functional insights into human HMG-CoA lyase from structures of Acyl-CoA-containing ternary complexes. J.Biol.Chem., 285, 2010
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5MJU
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![BU of 5mju by Molmil](/molmil-images/mine/5mju) | Structure of the thermostabilized EAAT1 cryst mutant in complex with the competititve inhibitor TFB-TBOA and the allosteric inhibitor UCPH101 | Descriptor: | (2~{S},3~{S})-2-azanyl-3-[[3-[[4-(trifluoromethyl)phenyl]carbonylamino]phenyl]methoxy]butanedioic acid, 2-Amino-5,6,7,8-tetrahydro-4-(4-methoxyphenyl)-7-(naphthalen-1-yl)-5-oxo-4H-chromene-3-carbonitrile, Excitatory amino acid transporter 1,Neutral amino acid transporter B(0),Excitatory amino acid transporter 1 | Authors: | Canul-Tec, J, Assal, R, Legrand, P, Reyes, N. | Deposit date: | 2016-12-01 | Release date: | 2017-04-19 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3.71 Å) | Cite: | Structure and allosteric inhibition of excitatory amino acid transporter 1. Nature, 544, 2017
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4IO9
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![BU of 4io9 by Molmil](/molmil-images/mine/4io9) | Crystal structure of compound 4d bound to large ribosomal subunit (50S) from Deinococcus radiodurans | Descriptor: | (3aS,4R,7R,8S,9S,10R,11R,13R,15R,15aR)-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-10-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-8-yl (2R)-2-(pyridin-3-yl)pyrrolidine-1-carboxylate, 23S ribosomal RNA, 50S ribosomal protein L11, ... | Authors: | Han, S, Marr, E.S. | Deposit date: | 2013-01-07 | Release date: | 2013-03-06 | Last modified: | 2013-03-20 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Novel 3-O-carbamoyl erythromycin A derivatives (carbamolides) with activity against resistant staphylococcal and streptococcal isolates. Bioorg.Med.Chem.Lett., 23, 2013
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7BYM
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![BU of 7bym by Molmil](/molmil-images/mine/7bym) | Cryo-EM structure of human KCNQ4 with retigabine | Descriptor: | Calmodulin-3, Green fluorescent protein,Potassium voltage-gated channel subfamily KQT member 4, POTASSIUM ION, ... | Authors: | Shen, H, Li, T, Yue, Z. | Deposit date: | 2020-04-23 | Release date: | 2020-12-02 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Structural Basis for the Modulation of Human KCNQ4 by Small-Molecule Drugs. Mol.Cell, 81, 2021
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5HI4
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![BU of 5hi4 by Molmil](/molmil-images/mine/5hi4) | Binding site elucidation and structure guided design of macrocyclic IL-17A antagonists | Descriptor: | (9'S,17'R)-6'-chloro-N-methyl-9'-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-10',19'-dioxo-2'-oxa-11',18'-diazaspiro[cyclopentane-1,21'-tetracyclo[20.2.2.2~12,15~.1~3,7~]nonacosane]-1'(24'),3'(29'),4',6',12',14',22',25',27'-nonaene-17'-carboxamide, CAT-2000 FAB heavy chain, CAT-2000 FAB light chain, ... | Authors: | Liu, S. | Deposit date: | 2016-01-11 | Release date: | 2016-08-31 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Binding site elucidation and structure guided design of macrocyclic IL-17A antagonists. Sci Rep, 6, 2016
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4IOA
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![BU of 4ioa by Molmil](/molmil-images/mine/4ioa) | Crystal structure of compound 4e bound to large ribosomal subunit (50S) from Deinococcus radiodurans | Descriptor: | (3aS,4R,7R,8S,9S,10R,11R,13R,15R,15aR)-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-10-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-8-yl (2R)-2-[4-(acetylamino)phenyl]-2,3-dihydro-1H-pyrrole-1-carboxylate, 23S ribosomal RNA, 50S ribosomal protein L11, ... | Authors: | Han, S, Marr, E.S. | Deposit date: | 2013-01-07 | Release date: | 2013-03-06 | Last modified: | 2013-03-20 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Novel 3-O-carbamoyl erythromycin A derivatives (carbamolides) with activity against resistant staphylococcal and streptococcal isolates. Bioorg.Med.Chem.Lett., 23, 2013
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5M81
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![BU of 5m81 by Molmil](/molmil-images/mine/5m81) | Translation initiation factor 4E in complex with (SP)-iPr-m7GppSpG mRNA 5' cap analog | Descriptor: | Eukaryotic translation initiation factor 4E, GLYCEROL, [[[(3~{a}~{R},4~{R},6~{R},6~{a}~{R})-4-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-2,2-dimethyl-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidanyl-phosphoryl]oxy-sulfanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate | Authors: | Warminski, M, Nowak, E, Kowalska, J, Jemielity, J, Nowotny, M. | Deposit date: | 2016-10-28 | Release date: | 2017-12-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Translation initiation factor 4E in complex with (SP)-iPr-m7GppSpG mRNA 5' cap analog To Be Published
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6XOX
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![BU of 6xox by Molmil](/molmil-images/mine/6xox) | cryo-EM of human GLP-1R bound to non-peptide agonist LY3502970 | Descriptor: | 3-[(1S,2S)-1-(5-[(4S)-2,2-dimethyloxan-4-yl]-2-{(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methyl-1H-indazol-5-yl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]-4-methyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-indol-1-yl)-2-methylcyclopropyl]-1,2,4-oxadiazol-5(4H)-one, Alpha subunit of Gs with N-terminus swapped with equivalent residues in Gi,Guanine nucleotide-binding protein G(s) subunit alpha isoforms XLas, Glucagon-like peptide 1 receptor, ... | Authors: | Sun, B, Kobilka, B.K, Sloop, K.W, Feng, D, Kobilka, T.S. | Deposit date: | 2020-07-07 | Release date: | 2020-11-18 | Last modified: | 2020-12-09 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Structural basis for GLP-1 receptor activation by LY3502970, an orally active nonpeptide agonist. Proc.Natl.Acad.Sci.USA, 117, 2020
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5HA1
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![BU of 5ha1 by Molmil](/molmil-images/mine/5ha1) | Crystal structure of human cellular retinol binding protein 1 in complex with retinylamine | Descriptor: | (2~{E},4~{E},6~{E},8~{E})-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine, Retinol-binding protein 1 | Authors: | Golczak, M, Arne, J.M, Silvaroli, J.A, Kiser, P.D, Banerjee, S. | Deposit date: | 2015-12-29 | Release date: | 2016-03-02 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Ligand Binding Induces Conformational Changes in Human Cellular Retinol-binding Protein 1 (CRBP1) Revealed by Atomic Resolution Crystal Structures. J.Biol.Chem., 291, 2016
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5MEV
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![BU of 5mev by Molmil](/molmil-images/mine/5mev) | MCL1 FAB COMPLEX IN COMPLEX WITH COMPOUND 21 | Descriptor: | (5~{R},13~{S},17~{S})-5-[(3,4-dichlorophenyl)methyl]-8-methyl-13-[(4-methylsulfonylphenyl)methyl]-1,4,8,12,16-pentazatricyclo[15.8.1.0^{20,25}]hexacosa-20,22,24-triene-3,7,15,26-tetrone, Fab Heavy Chain, Fab Light Chain, ... | Authors: | Hargreaves, D. | Deposit date: | 2016-11-16 | Release date: | 2017-01-18 | Last modified: | 2017-03-08 | Method: | X-RAY DIFFRACTION (2.94 Å) | Cite: | Structure Based Design of Non-Natural Peptidic Macrocyclic Mcl-1 Inhibitors Acs Med.Chem.Lett., 8, 2017
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4IOC
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![BU of 4ioc by Molmil](/molmil-images/mine/4ioc) | Crystal structure of compound 4f bound to large ribosomal subunit (50S) from Deinococcus radiodurans | Descriptor: | (3aS,4R,7R,8S,9S,10R,11R,13R,15S,15aR)-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-10-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-8-yl (2R)-4,4-dimethyl-2-(pyridin-3-yl)pyrrolidine-1-carboxylate, 23S ribosomal RNA, 50S ribosomal protein L11, ... | Authors: | Han, S, Marr, E.S. | Deposit date: | 2013-01-07 | Release date: | 2013-03-06 | Last modified: | 2013-03-20 | Method: | X-RAY DIFFRACTION (3.6 Å) | Cite: | Novel 3-O-carbamoyl erythromycin A derivatives (carbamolides) with activity against resistant staphylococcal and streptococcal isolates. Bioorg.Med.Chem.Lett., 23, 2013
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5MIO
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![BU of 5mio by Molmil](/molmil-images/mine/5mio) | KIF2C-DARPIN FUSION PROTEIN BOUND TO TUBULIN | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, Kinesin-like protein KIF2C,KIF2C FUSED TO A DARPIN,KIF2C FUSED TO A DARPIN, ... | Authors: | Wang, W, Gigant, B. | Deposit date: | 2016-11-28 | Release date: | 2017-07-19 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3.19 Å) | Cite: | Insight into microtubule disassembly by kinesin-13s from the structure of Kif2C bound to tubulin. Nat Commun, 8, 2017
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3KI6
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![BU of 3ki6 by Molmil](/molmil-images/mine/3ki6) | Catalytic fragment of Cholix toxin from Vibrio Cholerae in complex with inhibitor GP-L | Descriptor: | 8-fluoro-2-(3-piperidin-1-ylpropanoyl)-1,3,4,5-tetrahydrobenzo[c][1,6]naphthyridin-6(2H)-one, Cholix toxin | Authors: | Jorgensen, R, Edwards, P.R, Merrill, A.R. | Deposit date: | 2009-10-31 | Release date: | 2010-10-27 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Structure function analysis of soluble inhibitors of cholix toxin from Vibrio cholerae To be Published
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8BA4
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![BU of 8ba4 by Molmil](/molmil-images/mine/8ba4) | Crystal structure of JAK2 JH2-V617F in complex with Bemcentinib | Descriptor: | 1-(3,4-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(11),2(7),3,5,12,14-hexaen-5-yl)-~{N}3-[(7~{S})-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine, Tyrosine-protein kinase JAK2 | Authors: | Haikarainen, T, Silvennoinen, O. | Deposit date: | 2022-10-11 | Release date: | 2023-02-01 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Identification of Novel Small Molecule Ligands for JAK2 Pseudokinase Domain. Pharmaceuticals, 16, 2023
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8BA3
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![BU of 8ba3 by Molmil](/molmil-images/mine/8ba3) | Crystal structure of JAK2 JH2 in complex with Bemcentinib | Descriptor: | 1-(3,4-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(11),2(7),3,5,12,14-hexaen-5-yl)-~{N}3-[(7~{S})-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine, GLYCEROL, Tyrosine-protein kinase JAK2 | Authors: | Haikarainen, T, Silvennoinen, O. | Deposit date: | 2022-10-11 | Release date: | 2023-02-01 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Identification of Novel Small Molecule Ligands for JAK2 Pseudokinase Domain. Pharmaceuticals, 16, 2023
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5JIZ
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![BU of 5jiz by Molmil](/molmil-images/mine/5jiz) | PKG II's Carboxyl Terminal Cyclic Nucleotide Binding Domain (CNB-B) in a complex with 8-pCPT-cGMP | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-amino-8-[(4-chlorophenyl)sulfanyl]-9-[(2S,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3,9-dihydro-6H-purin-6-one, CALCIUM ION, ... | Authors: | Campbell, J.C, Kim, C.W. | Deposit date: | 2016-04-22 | Release date: | 2017-05-03 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | PKG II's Carboxyl Terminal Cyclic Nucleotide Binding Domain (CNB-B) in a complex with 8-pCPT-cGMP To Be Published
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8BOV
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![BU of 8bov by Molmil](/molmil-images/mine/8bov) | X-ray structure of the adduct formed upon reaction of the five-coordinate Pt(II) complex, 1-Me,Me, with HEWL at pH 7.5 | Descriptor: | 1-[1,3-dimethyl-4-(1~{H}-1,2,3-triazol-5-yl)imidazol-1-ium-2-yl]-1,2',11'-trimethyl-spiro[1$l^{6}-platinacycloprop-2-ene-1,15'-1,12-diaza-15$l^{6}-platinatetracyclo[10.2.1.0^{5,14}.0^{8,13}]pentadeca-2,4,6,8,10,13-hexaene], 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ACETATE ION, ... | Authors: | Ferraro, G, Tito, G, Merlino, A. | Deposit date: | 2022-11-15 | Release date: | 2023-02-22 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Impact of Hydrophobic Chains in Five-Coordinate Glucoconjugate Pt(II) Anticancer Agents. Int J Mol Sci, 24, 2023
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8BOY
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![BU of 8boy by Molmil](/molmil-images/mine/8boy) | X-ray structure of the adduct formed upon reaction of the five-coordinate Pt(II) complex, 1-Me,Me, with HEWL at pH 4.0 | Descriptor: | 1-[1,3-dimethyl-4-(1~{H}-1,2,3-triazol-5-yl)imidazol-1-ium-2-yl]-1,2',11'-trimethyl-spiro[1$l^{6}-platinacycloprop-2-ene-1,15'-1,12-diaza-15$l^{6}-platinatetracyclo[10.2.1.0^{5,14}.0^{8,13}]pentadeca-2,4,6,8,10,13-hexaene], Lysozyme C, NITRATE ION, ... | Authors: | Ferraro, G, Tito, G, Merlino, A. | Deposit date: | 2022-11-15 | Release date: | 2023-02-22 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | Impact of Hydrophobic Chains in Five-Coordinate Glucoconjugate Pt(II) Anticancer Agents. Int J Mol Sci, 24, 2023
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