9DE2
 
 | | ETO2 MYND bound to MPPL peptide from GATAD2A | | Descriptor: | GATAD2A-MPPL motif and ETO2 NHR4 domain fusion protein, ZINC ION | | Authors: | Williams, D.C. | | Deposit date: | 2024-08-28 | | Release date: | 2024-09-18 | | Method: | SOLUTION NMR | | Cite: | The role of multivalency in the association of the eight twenty-one protein 2 (ETO2) with the nucleosome remodeling and deacetylase (NuRD) complex
To Be Published
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2M7D
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2MOE
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1ZHQ
 | | Crystal structure of apo MVL | | Descriptor: | 1,2-ETHANEDIOL, PHOSPHATE ION, mannan-binding lectin | | Authors: | Williams, D.C, Lee, J.Y, Cai, M, Bewley, C.A, Clore, G.M. | | Deposit date: | 2005-04-26 | | Release date: | 2005-06-07 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal Structures of the HIV-1 Inhibitory Cyanobacterial Protein MVL Free and Bound to Man3GlcNAc2: STRUCTURAL BASIS FOR SPECIFICITY AND HIGH-AFFINITY BINDING TO THE CORE PENTASACCHARIDE FROM N-LINKED OLIGOMANNOSIDE.
J.Biol.Chem., 280, 2005
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1ZHS
 | | Crystal structure of MVL bound to Man3GlcNAc2 | | Descriptor: | 1,2-ETHANEDIOL, PHOSPHATE ION, 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: | Williams, D.C, Lee, J.Y, Cai, M, Bewley, C.A, Clore, G.M. | | Deposit date: | 2005-04-26 | | Release date: | 2005-06-07 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal Structures of the HIV-1 Inhibitory Cyanobacterial Protein MVL Free and Bound to Man3GlcNAc2: STRUCTURAL BASIS FOR SPECIFICITY AND HIGH-AFFINITY BINDING TO THE CORE PENTASACCHARIDE FROM N-LINKED OLIGOMANNOSIDE.
J.Biol.Chem., 280, 2005
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7KWW
 | | X-ray Crystal Structure of PlyCB Mutant K59H | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, PlyCB | | Authors: | Williams, D.E, Broendum, S.S, Hayes, B.K, Drinkwater, N, McGowan, S. | | Deposit date: | 2020-12-02 | | Release date: | 2021-04-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | High avidity drives the interaction between the streptococcal C1 phage endolysin, PlyC, with the cell surface carbohydrates of Group A Streptococcus.
Mol.Microbiol., 116, 2021
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7KWT
 | | X-ray Crystal Structure of PlyCB Mutant Y28H | | Descriptor: | PlyCB | | Authors: | Williams, D.E, Broendum, S.S, Hayes, B.K, Drinkwater, N, McGowan, S. | | Deposit date: | 2020-12-02 | | Release date: | 2021-04-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | High avidity drives the interaction between the streptococcal C1 phage endolysin, PlyC, with the cell surface carbohydrates of Group A Streptococcus.
Mol.Microbiol., 116, 2021
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7KWY
 | | X-ray Crystal Structure of PlyCB Mutant R66K | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, PlyCB | | Authors: | Williams, D.E, Broendum, S.S, Hayes, B.K, Drinkwater, N, McGowan, S. | | Deposit date: | 2020-12-02 | | Release date: | 2021-04-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | High avidity drives the interaction between the streptococcal C1 phage endolysin, PlyC, with the cell surface carbohydrates of Group A Streptococcus.
Mol.Microbiol., 116, 2021
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1Y8Y
 | | Crystal structure of human CDK2 complexed with a pyrazolo[1,5-a]pyrimidine inhibitor | | Descriptor: | (5-CHLOROPYRAZOLO[1,5-A]PYRIMIDIN-7-YL)-(4-METHANESULFONYLPHENYL)AMINE, Cell division protein kinase 2 | | Authors: | Williamson, D.S, Parratt, M.J, Torrance, C.J, Bower, J.F, Moore, J.D, Richardson, C.M, Dokurno, P, Cansfield, A.D, Francis, G.L, Hebdon, R.J, Howes, R, Jackson, P.S, Lockie, A.M, Murray, J.B, Nunns, C.L, Powles, J, Robertson, A, Surgenor, A.E. | | Deposit date: | 2004-12-14 | | Release date: | 2005-02-08 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.996 Å) | | Cite: | Structure-guided design of pyrazolo[1,5-a]pyrimidines as inhibitors of human cyclin-dependent kinase 2.
Bioorg.Med.Chem.Lett., 15, 2005
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1Y91
 | | Crystal structure of human CDK2 complexed with a pyrazolo[1,5-a]pyrimidine inhibitor | | Descriptor: | 4-[5-(TRANS-4-AMINOCYCLOHEXYLAMINO)-3-ISOPROPYLPYRAZOLO[1,5-A]PYRIMIDIN-7-YLAMINO]-N,N-DIMETHYLBENZENESULFONAMIDE, Cell division protein kinase 2 | | Authors: | Williamson, D.S, Parratt, M.J, Torrance, C.J, Bower, J.F, Moore, J.D, Richardson, C.M, Dokurno, P, Cansfield, A.D, Francis, G.L, Hebdon, R.J, Howes, R, Jackson, P.S, Lockie, A.M, Murray, J.B, Nunns, C.L, Powles, J, Robertson, A, Surgenor, A.E. | | Deposit date: | 2004-12-14 | | Release date: | 2005-02-08 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structure-guided design of pyrazolo[1,5-a]pyrimidines as inhibitors of human cyclin-dependent kinase 2.
Bioorg.Med.Chem.Lett., 15, 2005
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6ZLB
 | | Thioredoxin glutathione reductase from Schistosoma mansoni in complex with Indole-3-carbinol | | Descriptor: | 1~{H}-indol-3-ylmethanol, DIMETHYL SULFOXIDE, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Fata, F, Silvestri, I, Williams, D.L, Angelucci, F. | | Deposit date: | 2020-06-30 | | Release date: | 2021-05-19 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Probing the Surface of a Parasite Drug Target Thioredoxin Glutathione Reductase Using Small Molecule Fragments.
Acs Infect Dis., 7, 2021
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6ZLP
 | | Thioredoxin glutathione reductase from Schistosoma mansoni in complex with 4-Aminopiazthiole | | Descriptor: | 2,1,3-benzothiadiazol-4-amine, CALCIUM ION, DIMETHYL SULFOXIDE, ... | | Authors: | Fata, F, Silvestri, I, Williams, D.L, Angelucci, F. | | Deposit date: | 2020-06-30 | | Release date: | 2021-05-19 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Probing the Surface of a Parasite Drug Target Thioredoxin Glutathione Reductase Using Small Molecule Fragments.
Acs Infect Dis., 7, 2021
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7RD1
 | | The Capsid Structure of the ChAdOx1 viral vector/chimpanzee adenovirus Y25 | | Descriptor: | Hexon protein, Hexon-interlacing protein, Penton protein, ... | | Authors: | Baker, A.T, Boyd, R.J, Sarkar, D, Vermaas, J.V, Williams, D, Singharoy, A. | | Deposit date: | 2021-07-08 | | Release date: | 2021-12-15 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (3.07 Å) | | Cite: | ChAdOx1 interacts with CAR and PF4 with implications for thrombosis with thrombocytopenia syndrome.
Sci Adv, 7, 2021
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7R7T
 | | p47-bound p97-R155H mutant with ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, NSFL1 cofactor p47, Transitional endoplasmic reticulum ATPase | | Authors: | Nandi, P, Li, S, Coulmbres, R.C.A, Wang, F, Williams, D.R, Malyutin, A.G, Poh, Y.-P, Chou, T.-F, Chiu, P.-L. | | Deposit date: | 2021-06-25 | | Release date: | 2021-08-04 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (4.5 Å) | | Cite: | Structural and Functional Analysis of Disease-Linked p97 ATPase Mutant Complexes.
Int J Mol Sci, 22, 2021
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7R7U
 | | D1 and D2 domain structure of the p97(R155H)-p47 complex | | Descriptor: | Transitional endoplasmic reticulum ATPase | | Authors: | Nandi, P, Li, S, Coulmbres, R.C.A, Wang, F, Williams, D.R, Poh, Y.-P, Chou, T.-F, Chiu, P.-L. | | Deposit date: | 2021-06-25 | | Release date: | 2021-08-04 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (4.3 Å) | | Cite: | Structural and Functional Analysis of Disease-Linked p97 ATPase Mutant Complexes.
Int J Mol Sci, 22, 2021
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7R7S
 | | p47-bound p97-R155H mutant with ATPgammaS | | Descriptor: | NSFL1 cofactor p47, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, Transitional endoplasmic reticulum ATPase | | Authors: | Nandi, P, Li, S, Coulmbres, R.C.A, Wang, F, Williams, D.R, Malyutin, A.G, Poh, Y.-P, Chou, T.-F, Chiu, P.-L. | | Deposit date: | 2021-06-25 | | Release date: | 2021-08-04 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (4.23 Å) | | Cite: | Structural and Functional Analysis of Disease-Linked p97 ATPase Mutant Complexes.
Int J Mol Sci, 22, 2021
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7PAD
 | | The crystal structure of DW-0254 in complex with PDE6D | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, GLYCEROL, NICKEL (II) ION, ... | | Authors: | Beaumont, E, Williams, D. | | Deposit date: | 2021-07-29 | | Release date: | 2022-06-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Validation of a small molecule inhibitor of PDE6D-RAS interaction with favorable anti-leukemic effects.
Blood Cancer J, 12, 2022
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7PAC
 | | The crystal structure of PDE6D in the apo state | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, NICKEL (II) ION, Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta | | Authors: | Beaumont, E, Williams, D. | | Deposit date: | 2021-07-29 | | Release date: | 2022-06-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Validation of a small molecule inhibitor of PDE6D-RAS interaction with favorable anti-leukemic effects.
Blood Cancer J, 12, 2022
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7PAE
 | | The crystal structure of Deltarasin in complex with PDE6D | | Descriptor: | ACETIC ACID, Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta, deltarasin | | Authors: | Beaumont, E, Williams, D. | | Deposit date: | 2021-07-29 | | Release date: | 2022-06-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Validation of a small molecule inhibitor of PDE6D-RAS interaction with favorable anti-leukemic effects.
Blood Cancer J, 12, 2022
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8A1R
 | | cryo-EM structure of thioredoxin glutathione reductase in complex with a non-competitive inhibitor | | Descriptor: | (2~{R},3~{R},4~{S},5~{R})-2-[3-[[[(1~{R},2~{R},3~{R},5~{S})-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methyl]indol-1-yl]oxane-3,4,5-triol, FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase | | Authors: | Ardini, M, Angelucci, F, Fata, F, Gabriele, F, Effantin, G, Ling, W, Williams, D.L, Petukhova, V.Z, Petukhov, P.A. | | Deposit date: | 2022-06-01 | | Release date: | 2023-06-14 | | Last modified: | 2023-07-05 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Non-covalent inhibitors of thioredoxin glutathione reductase with schistosomicidal activity in vivo.
Nat Commun, 14, 2023
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6RTJ
 | | Thioredoxin glutathione reductase from Schistosoma mansoni in complex with 1-[(dimethylamino)methyl]-2-naphthol at 1 hour of soaking | | Descriptor: | 1-[(dimethylamino)methyl]naphthalen-2-ol, CALCIUM ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Angelucci, F, Silvestri, I, Fata, F, Williams, D.L. | | Deposit date: | 2019-05-24 | | Release date: | 2020-01-08 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Ectopic suicide inhibition of thioredoxin glutathione reductase.
Free Radic Biol Med, 147, 2020
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6RTO
 | | Thioredoxin glutathione reductase from Schistosoma mansoni in complex with 1-[(dimethylamino)methyl]-2-naphthol at 4 hours of soaking | | Descriptor: | 1-methylidenenaphthalen-2-one, FLAVIN-ADENINE DINUCLEOTIDE, TRIETHYLENE GLYCOL, ... | | Authors: | Angelucci, F, Silvestri, I, Fata, F, Williams, D.L. | | Deposit date: | 2019-05-24 | | Release date: | 2020-01-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Ectopic suicide inhibition of thioredoxin glutathione reductase.
Free Radic Biol Med, 147, 2020
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6RTM
 | | Thioredoxin glutathione reductase from Schistosoma mansoni in complex with 1-[(dimethylamino)methyl]-2-naphthol at 2 hour of soaking | | Descriptor: | 1-methylidenenaphthalen-2-one, FLAVIN-ADENINE DINUCLEOTIDE, POTASSIUM ION, ... | | Authors: | Angelucci, F, Silvestri, I, Fata, F, Williams, D.L. | | Deposit date: | 2019-05-24 | | Release date: | 2020-01-08 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Ectopic suicide inhibition of thioredoxin glutathione reductase.
Free Radic Biol Med, 147, 2020
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7TYR
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2YM4
 | | Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors | | Descriptor: | 1,2-ETHANEDIOL, SERINE/THREONINE-PROTEIN KINASE CHK1, ethyl 4-[(2R)-2-(aminomethyl)morpholin-4-yl]-3-(3-cyanophenyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate | | Authors: | Reader, J.C, Matthews, T.P, Klair, S, Cheung, K.M.J, Scanlon, J, Proisy, N, Addison, G, Ellard, J, Piton, N, Taylor, S, Cherry, M, Fisher, M, Boxall, K, Burns, S, Walton, M.I, Westwood, I.M, Hayes, A, Eve, P, Valenti, M, Brandon, A.H, Box, G, vanMontfort, R.L.M, Williams, D.H, Aherne, G.W, Raynaud, F.I, Eccles, S.A, Garrett, M.D, Collins, I. | | Deposit date: | 2011-06-06 | | Release date: | 2012-01-11 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structure-Guided Evolution of Potent and Selective Chk1 Inhibitors Through Scaffold Morphing.
J.Med.Chem., 54, 2011
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