8B2T
 
 | | SARS-CoV-2 Main Protease (Mpro) in complex with nirmatrelvir alkyne | | Descriptor: | 3C-like proteinase nsp5, Nirmatrelvir (reacted form) | | Authors: | Owen, C.D, Crawshaw, A.D, Warren, A.J, Trincao, J, Zhao, Y, Brewitz, L, Malla, T.R, Salah, E, Petra, L, Strain-Damerell, C, Schofield, C.J, Walsh, M.A. | | Deposit date: | 2022-09-14 | | Release date: | 2023-02-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.893 Å) | | Cite: | Alkyne Derivatives of SARS-CoV-2 Main Protease Inhibitors Including Nirmatrelvir Inhibit by Reacting Covalently with the Nucleophilic Cysteine.
J.Med.Chem., 66, 2023
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7OKN
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7ONP
 | | Wild type carbonic anhydrase II with bound IrCp* complex to generate an artificial transfer hydrogenase (ATHase) | | Descriptor: | 4-[2-(9-chloranyl-2',3',4',5',6'-pentamethyl-4-nitro-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide, ACETATE ION, Carbonic anhydrase 2, ... | | Authors: | Stein, A, Dongping, C, Cotelle, Y, Rebelein, J.G, Ward, T.R. | | Deposit date: | 2021-05-25 | | Release date: | 2021-12-01 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.408 Å) | | Cite: | A Dual Anchoring Strategy for the Directed Evolution of Improved Artificial Transfer Hydrogenases Based on Carbonic Anhydrase.
Acs Cent.Sci., 7, 2021
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8AYB
 | | anammox-specific FabZ from Scalindua brodae | | Descriptor: | Beta-hydroxyacyl-(Acyl-carrier-protein) dehydratase | | Authors: | Dietl, A, Barends, T.R.M. | | Deposit date: | 2022-09-02 | | Release date: | 2023-03-29 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structures of an unusual 3-hydroxyacyl dehydratase (FabZ) from a ladderane-producing organism with an unexpected substrate preference.
J.Biol.Chem., 299, 2023
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7P9K
 | | BrxU, GmrSD-family Type IV restriction enzyme | | Descriptor: | CHLORIDE ION, DUF262 domain-containing protein, GLYCEROL, ... | | Authors: | Picton, D.M, Luyten, Y, Morgan, R.D, Nelson, A, Smith, D.L, Dryden, D.T.F, Hinton, J.C.D, Blower, T.R. | | Deposit date: | 2021-07-27 | | Release date: | 2021-12-08 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | The phage defence island of a multidrug resistant plasmid uses both BREX and type IV restriction for complementary protection from viruses.
Nucleic Acids Res., 49, 2021
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7P9M
 | | BrxU, GmrSD-family Type IV restriction enzyme | | Descriptor: | CHLORIDE ION, DUF262 domain-containing protein, SULFATE ION | | Authors: | Picton, D.M, Luyten, Y, Morgan, R.D, Nelson, A, Smith, D.L, Dryden, D.T.F, Hinton, J.C.D, Blower, T.R. | | Deposit date: | 2021-07-27 | | Release date: | 2021-12-08 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | The phage defence island of a multidrug resistant plasmid uses both BREX and type IV restriction for complementary protection from viruses.
Nucleic Acids Res., 49, 2021
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7OKO
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8AN4
 | | MenT1 toxin (rv0078a) from Mycobacterium tuberculosis H37Rv | | Descriptor: | Bacterial toxin | | Authors: | Xu, X, Usher, B, Gutierrez, C, Barriot, R, Arrowsmith, T.J, Han, X, Redder, P, Neyrolles, O, Blower, T.R, Genevaux, P. | | Deposit date: | 2022-08-04 | | Release date: | 2023-08-02 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | MenT nucleotidyltransferase toxins extend tRNA acceptor stems and can be inhibited by asymmetrical antitoxin binding.
Nat Commun, 14, 2023
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8AN5
 | | MenAT1 toxin-antitoxin complex (rv0078a-rv0078b) from Mycobacterium tuberculosis H37Rv | | Descriptor: | Bacterial toxin, Conserved protein | | Authors: | Xu, X, Usher, B, Gutierrez, C, Barriot, R, Arrowsmith, T.J, Han, X, Redder, P, Neyrolles, O, Blower, T.R, Genevaux, P. | | Deposit date: | 2022-08-04 | | Release date: | 2023-08-02 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | MenT nucleotidyltransferase toxins extend tRNA acceptor stems and can be inhibited by asymmetrical antitoxin binding.
Nat Commun, 14, 2023
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6OI9
 | | Crystal Structure of E. coli Biotin Carboxylase Complexed with 7-[3-(aminomethyl)pyrrolidin-1-yl]-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-2-amine | | Descriptor: | 1,2-ETHANEDIOL, 7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-2-amine, Biotin carboxylase | | Authors: | Andrews, L.D, Kane, T.R, Dozzo, P, Haglund, C.M, Hilderbrandt, D.J, Linsell, M.S, Machajewski, T, McEnroe, G, Serio, A.W, Wlasichuk, K.B, Neau, D.B, Pakhomova, S, Waldrop, G.L, Sharp, M, Pogliano, J, Cirz, R, Cohen, F. | | Deposit date: | 2019-04-09 | | Release date: | 2019-07-31 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Optimization and Mechanistic Characterization of Pyridopyrimidine Inhibitors of Bacterial Biotin Carboxylase.
J.Med.Chem., 62, 2019
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8AQO
 | | Streptavidin with a bisbiothinilated Fe4S4 cluster | | Descriptor: | 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[2-[[20-[2-[5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethanoylamino]-2$l^{3},4,12,14$l^{3},16,24,25$l^{3},27$l^{3}-octathia-1$l^{4},3$l^{4},13$l^{4},15$l^{4}-tetraferranonacyclo[11.11.1.1^{1,13}.1^{6,10}.1^{18,22}.0^{2,15}.0^{3,14}.0^{3,25}.0^{15,27}]octacosa-6(28),7,9,18,20,22(26)-hexaen-8-yl]amino]-2-oxidanylidene-ethyl]pentanamide, Streptavidin | | Authors: | Igareta, N.V, Ward, T.R. | | Deposit date: | 2022-08-13 | | Release date: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Hydrophobic probe bound to Streptavidin - 1
To Be Published
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8AQY
 | | streptavidin mutant S112A with an iridium catalyst for CH activation | | Descriptor: | Streptavidin, tert-butyl 7'-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-chloranyl-2,3,4,5,6-pentamethyl-spiro[1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane-1,2'-3-aza-1-azonia-2$l^{8}-iridatricyclo[6.3.1.0^{4,12}]dodeca-1(11),4,6,8(12),9-pentaene]-3'-carboxylate | | Authors: | Igareta, N.V, Ward, T.R. | | Deposit date: | 2022-08-15 | | Release date: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | streptavidin mutant S112A with an iridium catalyst for CH activation
To Be Published
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7ONM
 | | Carbonic anhydrase II mutant (N67G-E69R-I91C) dually binding an IrCp* complex to generate an artificial transfer hydrogenase (ATHase) | | Descriptor: | 1,2-ETHANEDIOL, 4-[2-(4-azanyl-9-chloranyl-2',3',4',5',6'-pentamethyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide, Carbonic anhydrase 2, ... | | Authors: | Stein, A, Dongping, C, Cotelle, Y, Rebelein, J.G, Ward, T.R. | | Deposit date: | 2021-05-25 | | Release date: | 2021-12-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.769 Å) | | Cite: | A Dual Anchoring Strategy for the Directed Evolution of Improved Artificial Transfer Hydrogenases Based on Carbonic Anhydrase.
Acs Cent.Sci., 7, 2021
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7ONQ
 | | Carbonic anhydrase II mutant (E69C) dually binding an IrCp* complex to generate an artificial transfer hydrogenase (ATHase) | | Descriptor: | 1,2-ETHANEDIOL, 4-[2-(4-azanyl-9-chloranyl-2',3',4',5',6'-pentamethyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide, Carbonic anhydrase 2, ... | | Authors: | Stein, A, Dongping, C, Cotelle, Y, Rebelein, J.G, Ward, T.R. | | Deposit date: | 2021-05-25 | | Release date: | 2021-12-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | A Dual Anchoring Strategy for the Directed Evolution of Improved Artificial Transfer Hydrogenases Based on Carbonic Anhydrase.
Acs Cent.Sci., 7, 2021
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7ONV
 | | Carbonic anhydrase II mutant (I91C) dually binding an IrCp* complex to generate an artificial transfer hydrogenase (ATHase) | | Descriptor: | 1,2-ETHANEDIOL, 4-[2-(4-azanyl-9-chloranyl-2',3',4',5',6'-pentamethyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide, Carbonic anhydrase 2, ... | | Authors: | Stein, A, Dongping, C, Cotelle, Y, Rebelein, J.G, Ward, T.R. | | Deposit date: | 2021-05-26 | | Release date: | 2021-12-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.04 Å) | | Cite: | A Dual Anchoring Strategy for the Directed Evolution of Improved Artificial Transfer Hydrogenases Based on Carbonic Anhydrase.
Acs Cent.Sci., 7, 2021
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6NEJ
 | | scoulerine 9-O-methyltransferase from Thalictrum flavum complexed (13aS)-3,10-dimethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline-2,9-diol and with S-ADENOSYL-L-HOMOCYSTEINE | | Descriptor: | (13aS)-3,10-dimethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline-2,9-diol, (S)-scoulerine 9-O-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Valentic, T.R, Smolke, C.D, Payne, J.T. | | Deposit date: | 2018-12-17 | | Release date: | 2019-12-18 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural and functional characterization of the scoulerine 9-O methyltransferase from Thalictrum flavum.
To Be Published
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6P4Y
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6Y33
 | | Streptavidin mutant S112R with a biotC5-1 cofactor - an artificial iron hydroxylase | | Descriptor: | GLYCEROL, Streptavidin, biotC5-1 cofactor | | Authors: | Serrano-Plana, J, Rumo, C, Rebelein, J.G, Peterson, R.L, Barnet, M, Ward, T.R. | | Deposit date: | 2020-02-17 | | Release date: | 2020-07-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Enantioselective Hydroxylation of Benzylic C(sp3)-H Bonds by an Artificial Iron Hydroxylase Based on the Biotin-Streptavidin Technology.
J.Am.Chem.Soc., 142, 2020
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6P67
 | | Crystal Structure of a Complex of human IL-7Ralpha with an anti-IL-7Ralpha 2B8 Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Anti-IL-7R 2B8 Fab heavy chain, ... | | Authors: | Walsh, S.T.R, Kashi, L, Kohnhorst, C.L. | | Deposit date: | 2019-06-03 | | Release date: | 2019-09-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | New anti-IL-7R alpha monoclonal antibodies show efficacy against T cell acute lymphoblastic leukemia in pre-clinical models.
Leukemia, 34, 2020
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6P7J
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6P50
 | | Crystal Structure of a Complex of human IL-7Ralpha with an anti-IL-7Ralpha Fab 4A10 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Interleukin-7 receptor subunit alpha, anti-IL-7R 4A10 Fab heavy chain, ... | | Authors: | Walsh, S.T.R, Kashi, L, Kohnhorst, C.L. | | Deposit date: | 2019-05-29 | | Release date: | 2019-09-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | New anti-IL-7R alpha monoclonal antibodies show efficacy against T cell acute lymphoblastic leukemia in pre-clinical models.
Leukemia, 34, 2020
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6Y2M
 | | Streptavidin mutant S112R with a biotC4-1 cofactor - an artificial iron hydroxylase | | Descriptor: | Streptavidin, biotC4-1 cofactor | | Authors: | Serrano-Plana, J, Rumo, C, Rebelein, J.G, Peterson, R.L, Barnet, M, Ward, T.R. | | Deposit date: | 2020-02-17 | | Release date: | 2020-07-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Enantioselective Hydroxylation of Benzylic C(sp3)-H Bonds by an Artificial Iron Hydroxylase Based on the Biotin-Streptavidin Technology.
J.Am.Chem.Soc., 142, 2020
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6Y2T
 | | Streptavidin wildtype with a biotC4-1 cofactor - an artificial iron hydroxylase | | Descriptor: | GLYCEROL, Streptavidin, biotC4-1 cofactor | | Authors: | Serrano-Plana, J, Rumo, C, Rebelein, J.G, Peterson, R.L, Barnet, M, Ward, T.R. | | Deposit date: | 2020-02-17 | | Release date: | 2020-07-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Enantioselective Hydroxylation of Benzylic C(sp3)-H Bonds by an Artificial Iron Hydroxylase Based on the Biotin-Streptavidin Technology.
J.Am.Chem.Soc., 142, 2020
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6Y3Q
 | | Streptavidin mutant S112R_K121E with a biotC5-1 cofactor - an artificial iron hydroxylase | | Descriptor: | SULFATE ION, Streptavidin, biotC5-1 cofactor | | Authors: | Serrano-Plana, J, Rumo, C, Rebelein, J.G, Peterson, R.L, Barnet, M, Ward, T.R. | | Deposit date: | 2020-02-18 | | Release date: | 2020-07-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Enantioselective Hydroxylation of Benzylic C(sp3)-H Bonds by an Artificial Iron Hydroxylase Based on the Biotin-Streptavidin Technology.
J.Am.Chem.Soc., 142, 2020
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8BY1
 | | streptavidin with an iridium catalyst for CH activation | | Descriptor: | SULFATE ION, Streptavidin, tert-butyl 7'-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-chloranyl-2,3,4,5,6-pentamethyl-spiro[1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane-1,2'-3-aza-1-azonia-2$l^{8}-iridatricyclo[6.3.1.0^{4,12}]dodeca-1(11),4,6,8(12),9-pentaene]-3'-carboxylate | | Authors: | Igareta, N.V, Ward, T.R. | | Deposit date: | 2022-12-11 | | Release date: | 2023-12-20 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.486 Å) | | Cite: | streptavidin mutant S112I with an iridium catalyst for CH activation
To Be Published
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