6QZ5
 
 | | Structure of Mcl-1 in complex with compound 8a | | Descriptor: | (2~{R})-2-[[6-ethyl-5-(1~{H}-indol-4-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Dokurno, P, Szlavik, Z, Ondi, L, Csekei, M, Paczal, A, Szabo, Z.B, Radics, G, Murray, J, Davidson, J, Chen, I, Davis, B, Hubbard, R.E, Pedder, C, Surgenor, A.E, Smith, J, Robertson, A, LeToumelin-Braizat, G, Cauquil, N, Zarka, M, Demarles, D, Perron-Sierra, F, Geneste, O, Kotschy, A. | | Deposit date: | 2019-03-11 | | Release date: | 2019-08-07 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-Guided Discovery of a Selective Mcl-1 Inhibitor with Cellular Activity.
J.Med.Chem., 62, 2019
|
|
6WKA
 | | human carbonic anhydrase II bound to an inhibitor modified with azidothymidine | | Descriptor: | 3'-deoxy-3'-(4-{[(4-sulfamoylphenyl)amino]methyl}-1H-1,2,3-triazol-1-yl)thymidine, Carbonic anhydrase 2, ZINC ION | | Authors: | Peat, T.S. | | Deposit date: | 2020-04-15 | | Release date: | 2021-02-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | Azidothymidine "Clicked" into 1,2,3-Triazoles: First Report on Carbonic Anhydrase-Telomerase Dual-Hybrid Inhibitors.
J.Med.Chem., 63, 2020
|
|
6ZDK
 | | Structure of the catalytic domain of human endo-alpha-mannosidase MANEA in complex with HEPES and hexatungstotellurate(VI) TEW | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 6-tungstotellurate(VI), Glycoprotein endo-alpha-1,2-mannosidase, ... | | Authors: | Sobala, L.F, Fernandes, P.Z, Hakki, Z, Thompson, A.J, Howe, J.D, Hill, M, Zitzmann, N, Davies, S, Stamataki, Z, Butters, T.D, Alonzi, D.S, Williams, S.J, Davies, G.J. | | Deposit date: | 2020-06-14 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure of human endo-alpha-1,2-mannosidase (MANEA), an antiviral host-glycosylation target.
Proc.Natl.Acad.Sci.USA, 117, 2020
|
|
6QO2
 | | Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with Fragment 1 (1H-Indole-5-carboxamide) | | Descriptor: | 1~{H}-indole-5-carboxamide, tRNA (guanine-N(1)-)-methyltransferase | | Authors: | Thomas, S.E, Whitehouse, A.J, Coyne, A.G, Abell, C, Mendes, V, Blundell, T.L. | | Deposit date: | 2019-02-12 | | Release date: | 2020-03-04 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Fragment-based discovery of a new class of inhibitors targeting mycobacterial tRNA modification.
Nucleic Acids Res., 48, 2020
|
|
8D0Q
 | | Human FUT9 bound to GDP-CF3-Fucose and H-Type 2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-galactosyl-N-acetylglucosaminide 3-alpha-L-fucosyltransferase 9, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Kadirvelraj, R, Wood, Z.A. | | Deposit date: | 2022-05-26 | | Release date: | 2023-05-31 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Structural basis for Lewis antigen synthesis by the alpha 1,3-fucosyltransferase FUT9.
Nat.Chem.Biol., 19, 2023
|
|
8D0W
 | | Human FUT9 bound to H-Type 2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-galactosyl-N-acetylglucosaminide 3-alpha-L-fucosyltransferase 9, GLYCEROL, ... | | Authors: | Kadirvelraj, R, Wood, Z.A. | | Deposit date: | 2022-05-26 | | Release date: | 2023-05-24 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.332 Å) | | Cite: | Structural basis for Lewis antigen synthesis by the alpha 1,3-fucosyltransferase FUT9.
Nat.Chem.Biol., 19, 2023
|
|
6ZDL
 | | Structure of the catalytic domain of human endo-alpha-mannosidase MANEA in complex with GlcIFG and hexatungstotellurate(VI) TEW | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5-HYDROXYMETHYL-3,4-DIHYDROXYPIPERIDINE, 6-tungstotellurate(VI), ... | | Authors: | Sobala, L.F, Fernandes, P.Z, Hakki, Z, Thompson, A.J, Howe, J.D, Hill, M, Zitzmann, N, Davies, S, Stamataki, Z, Butters, T.D, Alonzi, D.S, Williams, S.J, Davies, G.J. | | Deposit date: | 2020-06-14 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure of human endo-alpha-1,2-mannosidase (MANEA), an antiviral host-glycosylation target.
Proc.Natl.Acad.Sci.USA, 117, 2020
|
|
4XMK
 | |
6OJH
 | | Crystal Structure of Haemophilus Influenzae Biotin Carboxylase Complexed with (R)-7-(3-aminopyrrolidin-1-yl)-6-(naphthalen-1-yl)pyrido[2,3-d]pyrimidin-2-amine | | Descriptor: | 7-[(3R)-3-aminopyrrolidin-1-yl]-6-(naphthalen-1-yl)pyrido[2,3-d]pyrimidin-2-amine, ACETATE ION, 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: | 2019-04-11 | | Release date: | 2020-02-12 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Crystal Structure of Haemophilus Influenzae Biotin Carboxylase Complexed with (R)-7-(3-aminopyrrolidin-1-yl)-6-(naphthalen-1-yl)pyrido[2,3-d]pyrimidin-2-amine
To Be Published
|
|
7LNR
 | | Structure of the avibactam-CDD-1 120 minute complex in imidazole and MPD | | Descriptor: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, (4S)-2-METHYL-2,4-PENTANEDIOL, Beta-lactamase, ... | | Authors: | Smith, C.A, Vakulenko, S.B, Stewart, N.K. | | Deposit date: | 2021-02-08 | | Release date: | 2021-05-12 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | In Crystallo Time-Resolved Interaction of the Clostridioides difficile CDD-1 enzyme with Avibactam Provides New Insights into the Catalytic Mechanism of Class D beta-lactamases.
Acs Infect Dis., 7, 2021
|
|
7LNQ
 | | Structure of the avibactam-CDD-1 3 minute complex in imidazole and MPD | | Descriptor: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, (4S)-2-METHYL-2,4-PENTANEDIOL, Beta-lactamase, ... | | Authors: | Smith, C.A, Vakulenko, S.B, Stewart, N.K. | | Deposit date: | 2021-02-08 | | Release date: | 2021-05-12 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | In Crystallo Time-Resolved Interaction of the Clostridioides difficile CDD-1 enzyme with Avibactam Provides New Insights into the Catalytic Mechanism of Class D beta-lactamases.
Acs Infect Dis., 7, 2021
|
|
6Z5F
 | | CRYSTAL STRUCTURE OF RAT PEROXISOMAL MULTIFUNCTIONAL ENZYME TYPE-1 (RPMFE1) COMPLEXED WITH 3-KETODECANOYL-COA AND OXIDISED NICOTINAMIDE ADENINE DINUCLEOTIDE | | Descriptor: | 3-KETO-DECANOYL-COA, GLYCEROL, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Wierenga, R.K, Sridhar, S, Kiema, T.R. | | Deposit date: | 2020-05-26 | | Release date: | 2020-12-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Crystallographic binding studies of rat peroxisomal multifunctional enzyme type 1 with 3-ketodecanoyl-CoA: capturing active and inactive states of its hydratase and dehydrogenase catalytic sites.
Acta Crystallogr D Struct Biol, 76, 2020
|
|
6OCQ
 | | Crystal structure of RIP1 kinase in complex with a pyrrolidine | | Descriptor: | 1-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one, Receptor-interacting serine/threonine-protein kinase 1, SULFATE ION | | Authors: | Thorpe, J.H, Harris, P.A. | | Deposit date: | 2019-03-25 | | Release date: | 2019-05-08 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.793 Å) | | Cite: | Discovery and Lead-Optimization of 4,5-Dihydropyrazoles as Mono-Kinase Selective, Orally Bioavailable and Efficacious Inhibitors of Receptor Interacting Protein 1 (RIP1) Kinase.
J.Med.Chem., 62, 2019
|
|
8CQL
 | | pVHL:EloB:EloC in complex with (2S,4R)-N-((S)-1-(5-Fluoro-2-methoxy-4-(4-methylthiazol-5-yl)phenyl)ethyl)-1-((S)-2-(1-fluorocyclopropane-1-carboxamido)-3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide (Compound 33) | | Descriptor: | (2~{S},4~{R})-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-[5-fluoranyl-2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | | Authors: | Casement, R, Phuong Vu, L, Ciulli, A, Gutschow, M. | | Deposit date: | 2023-03-06 | | Release date: | 2023-09-27 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Expanding the Structural Diversity at the Phenylene Core of Ligands for the von Hippel-Lindau E3 Ubiquitin Ligase: Development of Highly Potent Hypoxia-Inducible Factor-1 alpha Stabilizers.
J.Med.Chem., 66, 2023
|
|
8CQK
 | | pVHL:EloB:EloC in complex with (2S,4R)-1-((S)-2-(1-Fluorocyclopropane-1-carboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-((S)-1-(2-methyl-4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide (Compound 30) | | Descriptor: | (2~{S},4~{R})-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | | Authors: | Casement, R, Phuong Vu, L, Ciulli, A, Gutschow, M. | | Deposit date: | 2023-03-06 | | Release date: | 2023-09-27 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | Expanding the Structural Diversity at the Phenylene Core of Ligands for the von Hippel-Lindau E3 Ubiquitin Ligase: Development of Highly Potent Hypoxia-Inducible Factor-1 alpha Stabilizers.
J.Med.Chem., 66, 2023
|
|
8CQE
 | | pVHL:EloB:EloC in complex with (2S,4R)-1-((S)-2-(1-Fluorocyclopropane-1-carboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-((S)-1-(2-methyl-4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide (Compound 37) | | Descriptor: | (2~{S},4~{R})-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-7-fluoranyl-6-(4-methyl-1,3-thiazol-5-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | | Authors: | Casement, R, Phuong Vu, L, Ciulli, A, Gutschow, M. | | Deposit date: | 2023-03-06 | | Release date: | 2023-09-27 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Expanding the Structural Diversity at the Phenylene Core of Ligands for the von Hippel-Lindau E3 Ubiquitin Ligase: Development of Highly Potent Hypoxia-Inducible Factor-1 alpha Stabilizers.
J.Med.Chem., 66, 2023
|
|
6XKR
 | | Structure of Sasanlimab Fab in complex with PD-1 | | Descriptor: | GLYCEROL, Programmed cell death protein 1, Sasanlimab Fab Heavy chain, ... | | Authors: | Kimberlin, C.R, Chin, S.M. | | Deposit date: | 2020-06-27 | | Release date: | 2020-09-09 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Pharmacologic Properties and Preclinical Activity of Sasanlimab, A High-affinity Engineered Anti-Human PD-1 Antibody.
Mol.Cancer Ther., 19, 2020
|
|
7RDJ
 | | Crystal structure of PCDN-16B, an anti-HIV antibody from the PCDN bnAb lineage (non-cysteinylated state) | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, PCDN-16B Fab heavy chain, ... | | Authors: | Omorodion, O, Wilson, I.A. | | Deposit date: | 2021-07-09 | | Release date: | 2021-11-10 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Structural and Biochemical Characterization of Cysteinylation in Broadly Neutralizing Antibodies to HIV-1.
J.Mol.Biol., 433, 2021
|
|
7RXX
 | | Human Methionine Adenosyltransferase 2A bound to Methylthioadenosine and two sulfate in the active site | | Descriptor: | 1,2-ETHANEDIOL, 3,6,9,12,15-PENTAOXAHEPTADECANE, 5'-DEOXY-5'-METHYLTHIOADENOSINE, ... | | Authors: | Fedorov, E, Niland, C.N, Schramm, V.L, Ghosh, A. | | Deposit date: | 2021-08-23 | | Release date: | 2021-11-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Mechanism of Triphosphate Hydrolysis by Human MAT2A at 1.07 angstrom Resolution.
J.Am.Chem.Soc., 143, 2021
|
|
7MEE
 | | CDD-1 beta-lactamase in imidazole/MPD 6 minute avibactam complex | | Descriptor: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, (4S)-2-METHYL-2,4-PENTANEDIOL, Beta-lactamase, ... | | Authors: | Smith, C.A, Vakulenko, S.B. | | Deposit date: | 2021-04-06 | | Release date: | 2022-02-16 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | In Crystallo Time-Resolved Interaction of the Clostridioides difficile CDD-1 enzyme with Avibactam Provides New Insights into the Catalytic Mechanism of Class D beta-lactamases.
Acs Infect Dis., 7, 2021
|
|
7MEC
 | | CDD-1 beta-lactamase in imidazole/MPD 4 minute avibactam complex | | Descriptor: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, (4S)-2-METHYL-2,4-PENTANEDIOL, Beta-lactamase, ... | | Authors: | Smith, C.A, Vakulenko, S.B. | | Deposit date: | 2021-04-06 | | Release date: | 2022-02-16 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | In Crystallo Time-Resolved Interaction of the Clostridioides difficile CDD-1 enzyme with Avibactam Provides New Insights into the Catalytic Mechanism of Class D beta-lactamases.
Acs Infect Dis., 7, 2021
|
|
7MEF
 | | CDD-1 beta-lactamase in imidazole/MPD 10 minute avibactam complex | | Descriptor: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, (4S)-2-METHYL-2,4-PENTANEDIOL, Beta-lactamase, ... | | Authors: | Smith, C.A, Vakulenko, S.B. | | Deposit date: | 2021-04-06 | | Release date: | 2022-02-16 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | In Crystallo Time-Resolved Interaction of the Clostridioides difficile CDD-1 enzyme with Avibactam Provides New Insights into the Catalytic Mechanism of Class D beta-lactamases.
Acs Infect Dis., 7, 2021
|
|
7MED
 | | CDD-1 beta-lactamase in imidazole/MPD 5 minute avibactam complex | | Descriptor: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, (4S)-2-METHYL-2,4-PENTANEDIOL, Beta-lactamase, ... | | Authors: | Smith, C.A, Vakulenko, S.B. | | Deposit date: | 2021-04-06 | | Release date: | 2022-02-16 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | In Crystallo Time-Resolved Interaction of the Clostridioides difficile CDD-1 enzyme with Avibactam Provides New Insights into the Catalytic Mechanism of Class D beta-lactamases.
Acs Infect Dis., 7, 2021
|
|
6VWJ
 | |
6XJ4
 | | Triuret Hydrolase (TrtA) from Herbaspirillum sp. BH-1 C162S bound with biuret | | Descriptor: | 1,2-ETHANEDIOL, Cysteine hydrolase, dicarbonimidic diamide | | Authors: | Tassoulas, L.T, Elias, M.H, Wackett, L.P. | | Deposit date: | 2020-06-22 | | Release date: | 2020-11-18 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Discovery of an ultraspecific triuret hydrolase (TrtA) establishes the triuret biodegradation pathway.
J.Biol.Chem., 296, 2020
|
|
