8AKI
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![BU of 8aki by Molmil](/molmil-images/mine/8aki) | Acyl-enzyme complex of ampicillin bound to deacylation mutant KPC-2 (E166Q) | Descriptor: | (2R,4S)-2-[(1R)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid, Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL, ... | Authors: | Tooke, C.L, Hinchliffe, P, Spencer, J. | Deposit date: | 2022-07-29 | Release date: | 2023-03-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Tautomer-Specific Deacylation and Omega-Loop Flexibility Explain the Carbapenem-Hydrolyzing Broad-Spectrum Activity of the KPC-2 beta-Lactamase. J.Am.Chem.Soc., 145, 2023
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8AKL
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![BU of 8akl by Molmil](/molmil-images/mine/8akl) | Acyl-enzyme complex of meropenem bound to deacylation mutant KPC-2 (E166Q) | Descriptor: | (2S,3R,4R)-4-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-3-methyl-2-[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2H-pyrrole-5-carboxylic acid, Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL, ... | Authors: | Tooke, C.L, Hinchliffe, P, Spencer, J. | Deposit date: | 2022-07-29 | Release date: | 2023-03-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Tautomer-Specific Deacylation and Omega-Loop Flexibility Explain the Carbapenem-Hydrolyzing Broad-Spectrum Activity of the KPC-2 beta-Lactamase. J.Am.Chem.Soc., 145, 2023
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8A35
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![BU of 8a35 by Molmil](/molmil-images/mine/8a35) | NaK C-DI mutant with Rb+ and Na+ | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Potassium channel protein, RUBIDIUM ION, ... | Authors: | Minniberger, S, Plested, A.J.R. | Deposit date: | 2022-06-07 | Release date: | 2023-02-01 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Asymmetry and Ion Selectivity Properties of Bacterial Channel NaK Mutants Derived from Ionotropic Glutamate Receptors. J.Mol.Biol., 435, 2023
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8B8H
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![BU of 8b8h by Molmil](/molmil-images/mine/8b8h) | Structure of DCS-resistant variant D322N of alanine racemase from M. tuberculosis in complex with DCS | Descriptor: | (~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylidene-[(4~{R})-3-oxidanylidene-1,2-oxazolidin-4-yl]azanium, 1,2-ETHANEDIOL, Alanine racemase, ... | Authors: | de Chiara, C, Prosser, G, Ogrodowicz, R.W, de Carvalho, L.P.S. | Deposit date: | 2022-10-04 | Release date: | 2023-04-05 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Structure of the d-Cycloserine-Resistant Variant D322N of Alanine Racemase from Mycobacterium tuberculosis . Acs Bio Med Chem Au, 3, 2023
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8AKJ
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![BU of 8akj by Molmil](/molmil-images/mine/8akj) | Acyl-enzyme complex of cephalothin bound to deacylation mutant KPC-2 (E166Q) | Descriptor: | 5-METHYLENE-2-[2-OXO-1-(2-THIOPHEN-2-YL-ACETYLAMINO)-ETHYL]-5,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID, Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL, ... | Authors: | Tooke, C.L, Hinchliffe, P, Spencer, J. | Deposit date: | 2022-07-29 | Release date: | 2023-03-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Tautomer-Specific Deacylation and Omega-Loop Flexibility Explain the Carbapenem-Hydrolyzing Broad-Spectrum Activity of the KPC-2 beta-Lactamase. J.Am.Chem.Soc., 145, 2023
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8AHW
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![BU of 8ahw by Molmil](/molmil-images/mine/8ahw) | Structure of DCS-resistant variant D322N of alanine racemase from Mycobacterium tuberculosis | Descriptor: | 1,2-ETHANEDIOL, Alanine racemase, GLYCEROL | Authors: | de Chiara, C, Prosser, G, Ogrodowicz, R.W, de Carvalho, L.P.S. | Deposit date: | 2022-07-22 | Release date: | 2023-04-05 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Structure of the d-Cycloserine-Resistant Variant D322N of Alanine Racemase from Mycobacterium tuberculosis . Acs Bio Med Chem Au, 3, 2023
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8BHD
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![BU of 8bhd by Molmil](/molmil-images/mine/8bhd) | N-terminal domain of Plasmodium berghei glutamyl-tRNA synthetase (Tbxo4 derivative crystal structure) | Descriptor: | GLYCEROL, Glutamate--tRNA ligase, SULFATE ION, ... | Authors: | Benas, P, Jaramillo Ponce, J.R, Legrand, P, Frugier, M, Sauter, C. | Deposit date: | 2022-10-31 | Release date: | 2023-01-25 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (3.17 Å) | Cite: | Solution X-ray scattering highlights discrepancies in Plasmodium multi-aminoacyl-tRNA synthetase complexes. Protein Sci., 32, 2023
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8CD8
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![BU of 8cd8 by Molmil](/molmil-images/mine/8cd8) | Ulilysin - C269A with AEBSF complex | Descriptor: | 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE, CALCIUM ION, GLY-SER-SER, ... | Authors: | Rodriguez-Banqueri, A, Eckhard, U, Gomis-Ruth, F.X. | Deposit date: | 2023-01-30 | Release date: | 2023-03-22 | Last modified: | 2023-03-29 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structural insights into latency of the metallopeptidase ulilysin (lysargiNase) and its unexpected inhibition by a sulfonyl-fluoride inhibitor of serine peptidases. Dalton Trans, 52, 2023
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8Q7S
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![BU of 8q7s by Molmil](/molmil-images/mine/8q7s) | Crystal structure of the SARS-CoV-2 RBD (Wuhan) with neutralizing VHHs Ma6F06 and Re21H01 | Descriptor: | 1,2-ETHANEDIOL, 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, GLYCEROL, ... | Authors: | Guttler, T, Aksu, M, Gorlich, D. | Deposit date: | 2023-08-16 | Release date: | 2023-12-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Nanobodies to multiple spike variants and inhalation of nanobody-containing aerosols neutralize SARS-CoV-2 in cell culture and hamsters. Antiviral Res., 221, 2023
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8Q6B
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![BU of 8q6b by Molmil](/molmil-images/mine/8q6b) | The RSL-D32N - sulfonato-calix[8]arene complex, I23 form, citrate pH 4.0, obtained by cross-seeding | Descriptor: | Fucose-binding lectin protein, GLYCEROL, beta-D-fructopyranose, ... | Authors: | Flood, R.J, Crowley, P.B. | Deposit date: | 2023-08-11 | Release date: | 2024-03-06 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Supramolecular Synthons in Protein-Ligand Frameworks. Cryst.Growth Des., 24, 2024
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8RZE
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![BU of 8rze by Molmil](/molmil-images/mine/8rze) | SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 10 | Descriptor: | 2'-O-methyltransferase nsp16, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-5-pyridin-3-yl-benzoic acid, ... | Authors: | Kalnins, G. | Deposit date: | 2024-02-12 | Release date: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 10 To Be Published
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8RZC
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![BU of 8rzc by Molmil](/molmil-images/mine/8rzc) | SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 11 | Descriptor: | 2'-O-methyltransferase nsp16, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-5-imidazol-1-yl-benzoic acid, ... | Authors: | Kalnins, G. | Deposit date: | 2024-02-12 | Release date: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 11 To Be Published
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8RZD
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![BU of 8rzd by Molmil](/molmil-images/mine/8rzd) | SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 9 | Descriptor: | 2'-O-methyltransferase nsp16, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-5-(3-hydroxyphenyl)benzoic acid, ... | Authors: | Kalnins, G. | Deposit date: | 2024-02-12 | Release date: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 9 To Be Published
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8RUU
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![BU of 8ruu by Molmil](/molmil-images/mine/8ruu) | Fabs derived from bimekizumab in complex with IL-17F | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Immunoblobulin heavy chain, Immunoblobulin light chain, ... | Authors: | Adams, R, Lawson, A.D.G. | Deposit date: | 2024-01-31 | Release date: | 2024-04-24 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | Crystal Structure of Bimekizumab Fab Fragment in Complex with IL-17F Provides Molecular Basis for Dual IL-17A and IL-17F Inhibition. J Invest Dermatol., 2024
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8QZO
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![BU of 8qzo by Molmil](/molmil-images/mine/8qzo) | |
8S8A
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![BU of 8s8a by Molmil](/molmil-images/mine/8s8a) | Human pyridoxal phosphatase in complex with 7,8-dihydroxyflavone without phosphate | Descriptor: | 7,8-bis(oxidanyl)-2-phenyl-chromen-4-one, CHLORIDE ION, Chronophin, ... | Authors: | Brenner, M, Gohla, A, Schindelin, H. | Deposit date: | 2024-03-06 | Release date: | 2024-06-12 | Last modified: | 2024-06-26 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | 7,8-Dihydroxyflavone is a direct inhibitor of human and murine pyridoxal phosphatase. Elife, 13, 2024
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8R15
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![BU of 8r15 by Molmil](/molmil-images/mine/8r15) | Crystal structure of Fusarium oxysporum NADase I | Descriptor: | GLYCEROL, TNT domain-containing protein, alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | Authors: | Kallio, J.P, Ferrario, E, Stromland, O, Ziegler, M. | Deposit date: | 2023-11-01 | Release date: | 2024-07-03 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Evolution of fungal tuberculosis necrotizing toxin (TNT) domain-containing enzymes reveals divergent adaptations to enhance NAD cleavage. Protein Sci., 33, 2024
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8PKU
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![BU of 8pku by Molmil](/molmil-images/mine/8pku) | Kelch domain of KEAP1 in complex with ortho-dimethylbenzene linked cyclic peptide 3 (ortho-WRCDEETGEC). | Descriptor: | (2-methylphenyl)methanol, 1,2-ETHANEDIOL, CHLORIDE ION, ... | Authors: | Braun, M.B, Bischof, L, Hartmann, M.D. | Deposit date: | 2023-06-27 | Release date: | 2023-11-15 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Computational Prediction of Cyclic Peptide Structural Ensembles and Application to the Design of Keap1 Binders. J.Chem.Inf.Model., 63, 2023
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8SXS
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![BU of 8sxs by Molmil](/molmil-images/mine/8sxs) | |
8QU4
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![BU of 8qu4 by Molmil](/molmil-images/mine/8qu4) | NF-YB/C Heterodimer in Complex with a 13-mer NF-YA-derived Peptide Stabilized with C8-Hydrocarbon Linker in an alternative binding pose | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Nuclear transcription factor Y subunit alpha, ... | Authors: | Arbore, F, Durukan, C, Klintrot, C.I.R, Grossmann, T.N, Hennig, S. | Deposit date: | 2023-10-13 | Release date: | 2024-03-20 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Binding Dynamics of a Stapled Peptide Targeting the Transcription Factor NF-Y. Chembiochem, 25, 2024
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8QU3
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![BU of 8qu3 by Molmil](/molmil-images/mine/8qu3) | NF-YB/C Heterodimer in Complex with a 13-mer NF-YA-derived Peptide Stabilized with C8-Hydrocarbon Linker | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, FORMIC ACID, Nuclear transcription factor Y subunit alpha, ... | Authors: | Arbore, F, Durukan, C, Klintrot, C.I.R, Grossmann, T.N, Hennig, S. | Deposit date: | 2023-10-13 | Release date: | 2024-03-20 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.41 Å) | Cite: | Binding Dynamics of a Stapled Peptide Targeting the Transcription Factor NF-Y. Chembiochem, 25, 2024
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8QU2
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![BU of 8qu2 by Molmil](/molmil-images/mine/8qu2) | NF-YB/C Heterodimer in Complex with a 16-mer NF-YA-derived Peptide Stabilized with C8-Hydrocarbon Linker | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, FORMIC ACID, ... | Authors: | Durukan, C, Arbore, F, Klintrot, C.I.R, Grossmann, T.N, Hennig, S. | Deposit date: | 2023-10-13 | Release date: | 2024-03-20 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Binding Dynamics of a Stapled Peptide Targeting the Transcription Factor NF-Y. Chembiochem, 25, 2024
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8SCA
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![BU of 8sca by Molmil](/molmil-images/mine/8sca) | Rec3 Domain from S. pyogenes Cas9 | Descriptor: | 1,2-ETHANEDIOL, CRISPR-associated endonuclease Cas9/Csn1 | Authors: | D'Ordine, A.M, Skeens, E, Lisi, G.P, Jogl, G. | Deposit date: | 2023-04-05 | Release date: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | High-fidelity, hyper-accurate, and evolved mutants rewire atomic-level communication in CRISPR-Cas9. Sci Adv, 10, 2024
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8SBH
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![BU of 8sbh by Molmil](/molmil-images/mine/8sbh) | YeiE effector binding domain from E. coli | Descriptor: | CHLORIDE ION, GLYCEROL, SULFATE ION, ... | Authors: | Momany, C, Nune, M, Brondani, J.C, Afful, D, Neidle, E. | Deposit date: | 2023-04-03 | Release date: | 2024-04-17 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | FinR, a LysR-type transcriptional regulator involved in sulfur homeostasis with homologs in diverse microorganisms To Be Published
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8PXU
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![BU of 8pxu by Molmil](/molmil-images/mine/8pxu) | |