1GG8
 
 | | DESIGN OF INHIBITORS OF GLYCOGEN PHOSPHORYLASE: A STUDY OF ALPHA-AND BETA-C-GLUCOSIDES AND 1-THIO-BETA-D-GLUCOSE COMPOUNDS | | Descriptor: | ALPHA-D-GLUCOPYRANOSYL-2-CARBOXYLIC ACID AMIDE, INOSINIC ACID, PROTEIN (GLYCOGEN PHOSPHORYLASE), ... | | Authors: | Watson, K.A, Mitchell, E.P, Johnson, L.N, Son, J.C, Bichard, C.J, Orchard, M.G, Fleet, G.W, Oikonomakos, N.G, Leonidas, D.D, Kontou, M, Papageorgiou, A.C. | | Deposit date: | 2000-07-30 | | Release date: | 2000-08-23 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Design of inhibitors of glycogen phosphorylase: a study of alpha- and beta-C-glucosides and 1-thio-beta-D-glucose compounds.
Biochemistry, 33, 1994
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3W5K
 | | Crystal structure of Snail1 and importin beta complex | | Descriptor: | Importin subunit beta-1, ZINC ION, Zinc finger protein SNAI1 | | Authors: | Choi, S, Yamashita, E, Yasuhara, N, Song, J, Son, S.Y, Won, Y.H, Shin, Y.S, Sekimoto, T, Park, I.Y, Yoneda, Y, Lee, S.J. | | Deposit date: | 2013-01-30 | | Release date: | 2014-03-05 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural basis for the selective nuclear import of the C2H2 zinc-finger protein Snail by importin beta.
Acta Crystallogr.,Sect.D, 70, 2014
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4UWI
 | | Crystal structure of Aspergillus fumigatus N-myristoyl transferase in complex with myristoyl CoA and a pyrazole sulphonamide ligand | | Descriptor: | 2,6-dichloro-4-[3-(4-methylpiperazin-1-yl)propyl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, TETRADECANOYL-COA | | Authors: | Robinson, D.A, Brand, S, Norcross, N.R, Thompson, S, Harrison, J.R, Smith, V.C, Torrie, L.S, McElroy, S.P, Hallyburton, I, Norval, S, Stojanovski, L, Simeons, F.R.C, Frearson, J.A, Brenk, R, Fairlamb, A.H, Ferguson, M.A.J, Wyatt, P.G, Gilbert, I.H, Read, K.D. | | Deposit date: | 2014-08-12 | | Release date: | 2014-12-03 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Lead optimization of a pyrazole sulfonamide series of Trypanosoma brucei N-myristoyltransferase inhibitors: identification and evaluation of CNS penetrant compounds as potential treatments for stage 2 human African trypanosomiasis.
J. Med. Chem., 57, 2014
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4UWJ
 | | Crystal structure of Aspergillus fumigatus N-myristoyl transferase in complex with myristoyl CoA and a capped pyrazole sulphonamide ligand | | Descriptor: | 2,6-dichloro-N-(difluoromethyl)-4-[3-(piperidin-4-yl)propyl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, TETRADECANOYL-COA | | Authors: | Robinson, D.A, Brand, S, Norcross, N.R, Thompson, S, Harrison, J.R, Smith, V.C, Torrie, L.S, McElroy, S.P, Hallyburton, I, Norval, S, Stojanovski, L, Simeons, F.R.C, Frearson, J.A, Brenk, R, Fairlamb, A.H, Ferguson, M.A.J, Wyatt, P.G, Gilbert, I.H, Read, K.D. | | Deposit date: | 2014-08-12 | | Release date: | 2014-12-03 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Lead optimization of a pyrazole sulfonamide series of Trypanosoma brucei N-myristoyltransferase inhibitors: identification and evaluation of CNS penetrant compounds as potential treatments for stage 2 human African trypanosomiasis.
J. Med. Chem., 57, 2014
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7Y28
 | | Controlling fibrosis using compound with novel binding mode to prolyl-tRNA synthetase 1 | | Descriptor: | 1-[6-(3-fluorophenyl)benzimidazol-1-yl]-3-[(2R,3S)-3-oxidanylpiperidin-2-yl]propan-2-one, ADENOSINE-5'-TRIPHOSPHATE, Bifunctional glutamate/proline--tRNA ligase, ... | | Authors: | Kim, S, Yoon, I, Son, J, Park, S, Hwang, K.Y. | | Deposit date: | 2022-06-09 | | Release date: | 2023-07-05 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Control of fibrosis with enhanced safety via asymmetric inhibition of prolyl-tRNA synthetase 1.
Embo Mol Med, 15, 2023
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7Y1H
 | | Controlling fibrosis using compound with novel binding mode to prolyl-tRNA synthetase 1 | | Descriptor: | 1-(5-chloranyl-4-methyl-benzimidazol-1-yl)-3-[(2R,3S)-3-oxidanylpiperidin-2-yl]propan-2-one, ADENOSINE-5'-TRIPHOSPHATE, Bifunctional glutamate/proline--tRNA ligase, ... | | Authors: | Kim, S, Yoon, I, Son, J, Park, S, Hwang, K.Y. | | Deposit date: | 2022-06-08 | | Release date: | 2023-07-05 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Control of fibrosis with enhanced safety via asymmetric inhibition of prolyl-tRNA synthetase 1.
Embo Mol Med, 15, 2023
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7Y1W
 | | Controlling fibrosis using compound with novel binding mode to prolyl-tRNA synthetase 1 | | Descriptor: | (2R,3S)-2-[3-[4,5-bis(chloranyl)benzimidazol-1-yl]propyl]piperidin-3-ol, ADENOSINE-5'-TRIPHOSPHATE, Bifunctional glutamate/proline--tRNA ligase, ... | | Authors: | Kim, S, Yoon, I, Son, J, Park, S, Hwang, K.Y. | | Deposit date: | 2022-06-09 | | Release date: | 2023-07-05 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Control of fibrosis with enhanced safety via asymmetric inhibition of prolyl-tRNA synthetase 1.
Embo Mol Med, 15, 2023
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7Y3S
 | | Controlling fibrosis using compound with novel binding mode to prolyl-tRNA synthetase 1 | | Descriptor: | 1-(6-bromanyl-7-methyl-imidazo[4,5-b]pyridin-3-yl)-3-[(2R,3S)-3-oxidanylpiperidin-2-yl]propan-2-one, ADENOSINE-5'-TRIPHOSPHATE, Bifunctional glutamate/proline--tRNA ligase, ... | | Authors: | Kim, S, Yoon, I, Son, J, Park, S, Hwang, K.Y. | | Deposit date: | 2022-06-12 | | Release date: | 2023-07-05 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Control of fibrosis with enhanced safety via asymmetric inhibition of prolyl-tRNA synthetase 1.
Embo Mol Med, 15, 2023
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3D8B
 | | Crystal structure of human fidgetin-like protein 1 in complex with ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Fidgetin-like protein 1 | | Authors: | Karlberg, T, Wisniewska, M, Andersson, J, Arrowsmith, C.H, Berglund, H, Busam, R.D, Collins, R, Dahlgren, L.G, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, A, Johansson, I, Kallas, A, Kotenyova, T, Lehtio, L, Moche, M, Nilsson, M.E, Nordlund, P, Nyman, T, Olesen, K, Persson, C, Sagemark, J, Thorsell, A.G, Tresaugues, L, Van Den Berg, S, Welin, M, Wikstrom, M, Schuler, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2008-05-23 | | Release date: | 2008-08-26 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Human fidgetin-like protein 1.
To be Published
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7YXU
 | | Crystal structure of agonistic antibody 1618 fab domain bound to human 4-1BB. | | Descriptor: | MANGANESE (II) ION, Tumor necrosis factor receptor superfamily member 9, heavy chain of Fab, ... | | Authors: | Hakansson, M, Rose, N, Petersson, J, Enell Smith, K, Thorolfsson, M, von Schantz, L. | | Deposit date: | 2022-02-16 | | Release date: | 2023-01-25 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | The Bispecific Tumor Antigen-Conditional 4-1BB x 5T4 Agonist, ALG.APV-527, Mediates Strong T-Cell Activation and Potent Antitumor Activity in Preclinical Studies.
Mol.Cancer Ther., 22, 2023
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2R9M
 | | Cathepsin S complexed with Compound 15 | | Descriptor: | Cathepsin S, N-[(1S)-2-[(4-cyano-1-methylpiperidin-4-yl)amino]-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide | | Authors: | Ward, Y.D, Emmanuel, M.J, Thomson, D.S, Liu, W, Bekkali, Y, Frye, L.L, Girardot, M, Morwick, T, Young, E.R.R, Zindell, R, Hrapchak, M, DeTuri, M, White, A, Crane, K.M, White, D.M, Wang, Y, Hao, M.-H, Grygon, C.A, Labadia, M.E, Wildeson, J, Freeman, D, Nelson, R, Capolino, A, Peterson, J.D, Raymond, E.L, Brown, M.L, Spero, D.M. | | Deposit date: | 2007-09-13 | | Release date: | 2007-12-18 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Design and Synthesis of Reversible Inhibitors of Cathepsin S: alpha,alpha-Disubstitution at the P1 Residue Provides Potent Inhibitors in Cellular Assays and In Vivo Models of Antigen Presentation
To be Published
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2R9O
 | | Cathepsin S complexed with Compound 8 | | Descriptor: | Cathepsin S, N-[(1S)-2-{[(1R)-2-(benzyloxy)-1-cyano-1-methylethyl]amino}-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide | | Authors: | Ward, Y.D, Emmanuel, M.J, Thomson, D.S, Liu, W, Bekkali, Y, Frye, L.L, Girardot, M, Morwick, T, Young, E.R.R, Zindell, R, Hrapchak, M, DeTuri, M, White, A, Crane, K.M, White, D.M, Wang, Y, Hao, M.-H, Grygon, C.A, Labadia, M.E, Wildeson, J, Freeman, D, Nelson, R, Capolino, A, Peterson, J.D, Raymond, E.L, Brown, M.L, Spero, D.M. | | Deposit date: | 2007-09-13 | | Release date: | 2007-12-18 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design and Synthesis of Reversible Inhibitors of Cathepsin S: alpha,alpha-Disubstitution at the P1 Residue Provides Potent Inhibitors in Cellular Assays and In Vivo Models of Antigen Presentation
to be published
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2R9N
 | | Cathepsin S complexed with Compound 26 | | Descriptor: | Cathepsin S, N-[(1S)-2-{[(3S)-1-benzyl-3-cyanopyrrolidin-3-yl]amino}-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide | | Authors: | Ward, Y.D, Emmanuel, M.J, Thomson, D.S, Liu, W, Bekkali, Y, Frye, L.L, Girardot, M, Morwick, T, Young, E.R.R, Zindell, R, Hrapchak, M, DeTuri, M, White, A, Crane, K.M, White, D.M, Wang, Y, Hao, M.-H, Grygon, C.A, Labadia, M.E, Wildeson, J, Freeman, D, Nelson, R, Capolino, A, Peterson, J.D, Raymond, E.L, Brown, M.L, Spero, D.M. | | Deposit date: | 2007-09-13 | | Release date: | 2007-12-18 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design and Synthesis of Reversible Inhibitors of Cathepsin S: alpha,alpha-Disubstitution at the P1 Residue Provides Potent Inhibitors in Cellular Assays and In Vivo Models of Antigen Presentation
to be published
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6XSG
 | | Crystal structure of Staphylococcal nuclease variant Delta+PHS V66T at cryogenic temperature | | Descriptor: | CALCIUM ION, THYMIDINE-3',5'-DIPHOSPHATE, Thermonuclease | | Authors: | Robinson, A.C, Schlessman, J.L, Garcia-Moreno E, B, Sorenson, J.L. | | Deposit date: | 2020-07-15 | | Release date: | 2020-08-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of Staphylococcal nuclease variant Delta+PHS V66T at cryogenic temperature
To be Published
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7CHT
 | | Crystal structure of TTK kinase domain in complex with compound 30 | | Descriptor: | 2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Dual specificity protein kinase TTK, MAGNESIUM ION | | Authors: | Kim, H.L, Cho, H.Y, Park, Y.W, Lee, Y.H, Ko, E.H, Choi, H.G, Son, J.B, Kim, N.D. | | Deposit date: | 2020-07-06 | | Release date: | 2021-05-12 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | X-ray Crystal Structure-Guided Design and Optimization of 7 H -Pyrrolo[2,3- d ]pyrimidine-5-carbonitrile Scaffold as a Potent and Orally Active Monopolar Spindle 1 Inhibitor.
J.Med.Chem., 64, 2021
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7CHM
 | | Crystal structure of TTK kinase domain in complex with compound 8 | | Descriptor: | 4-(cyclohexylamino)-2-[(2-methoxy-4-morpholin-4-ylcarbonyl-phenyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Dual specificity protein kinase TTK | | Authors: | Kim, H.L, Cho, H.Y, Park, Y.W, Lee, Y.H, Son, J.B, Ko, E.H, Choi, H.G, Kim, N.D. | | Deposit date: | 2020-07-06 | | Release date: | 2021-05-12 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | X-ray Crystal Structure-Guided Design and Optimization of 7 H -Pyrrolo[2,3- d ]pyrimidine-5-carbonitrile Scaffold as a Potent and Orally Active Monopolar Spindle 1 Inhibitor.
J.Med.Chem., 64, 2021
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7CHN
 | | Crystal structure of TTK kinase domain in complex with compound 9 | | Descriptor: | 4-(cyclohexylamino)-2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Dual specificity protein kinase TTK | | Authors: | Kim, H.L, Cho, H.Y, Park, Y.W, Lee, Y.H, Son, J.B, Ko, E.H, Choi, H.G, Kim, N.D. | | Deposit date: | 2020-07-06 | | Release date: | 2021-05-12 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | X-ray Crystal Structure-Guided Design and Optimization of 7 H -Pyrrolo[2,3- d ]pyrimidine-5-carbonitrile Scaffold as a Potent and Orally Active Monopolar Spindle 1 Inhibitor.
J.Med.Chem., 64, 2021
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7CLH
 | | Crystal structure of TTK kinase domain in complex with compound 19 | | Descriptor: | 2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Dual specificity protein kinase TTK | | Authors: | Kim, H.L, Cho, H.Y, Park, Y.W, Lee, Y.H, Son, J.B, Ko, E.H, Choi, H.G, Kim, N.D. | | Deposit date: | 2020-07-21 | | Release date: | 2021-05-12 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | X-ray Crystal Structure-Guided Design and Optimization of 7 H -Pyrrolo[2,3- d ]pyrimidine-5-carbonitrile Scaffold as a Potent and Orally Active Monopolar Spindle 1 Inhibitor.
J.Med.Chem., 64, 2021
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7CJA
 | | Crystal structure of TTK kinase domain in complex with compound 28 | | Descriptor: | 4-(cyclopentylmethylamino)-2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Dual specificity protein kinase TTK | | Authors: | Kim, H.L, Cho, H.Y, Park, Y.W, Lee, Y.H, Son, J.B, Ko, E.H, Choi, H.G, Kim, N.D. | | Deposit date: | 2020-07-09 | | Release date: | 2021-05-12 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | X-ray Crystal Structure-Guided Design and Optimization of 7 H -Pyrrolo[2,3- d ]pyrimidine-5-carbonitrile Scaffold as a Potent and Orally Active Monopolar Spindle 1 Inhibitor.
J.Med.Chem., 64, 2021
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7CIL
 | | Crystal structure of TTK kinase domain in complex with compound 7 | | Descriptor: | 4-(cyclohexylamino)-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Dual specificity protein kinase TTK | | Authors: | Kim, H.L, Cho, H.Y, Park, Y.W, Lee, Y.H, Son, J.B, Ko, E.H, Choi, H.G, Kim, N.D. | | Deposit date: | 2020-07-07 | | Release date: | 2021-05-12 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | X-ray Crystal Structure-Guided Design and Optimization of 7 H -Pyrrolo[2,3- d ]pyrimidine-5-carbonitrile Scaffold as a Potent and Orally Active Monopolar Spindle 1 Inhibitor.
J.Med.Chem., 64, 2021
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1MWC
 | | WILD TYPE MYOGLOBIN WITH CO | | Descriptor: | CARBON MONOXIDE, PROTEIN (MYOGLOBIN), PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Murshudov, G.N, Krzywda, S, Brzozowski, A.M, Jaskolski, M, Scott, E.E, Klizas, S.A, Gibson, Q.H, Olson, J.S, Wilkinson, A.J. | | Deposit date: | 1998-08-12 | | Release date: | 1998-08-19 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Stabilizing bound O2 in myoglobin by valine68 (E11) to asparagine substitution.
Biochemistry, 37, 1998
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1MWD
 | | WILD TYPE DEOXY MYOGLOBIN | | Descriptor: | PROTEIN (MYOGLOBIN), PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Murshudov, G.N, Krzywda, S, Brzozowski, A.M, Jaskolski, M, Scott, E.E, Klizas, A.A, Gibson, Q.H, Olson, J.S, Wilkinson, A.J. | | Deposit date: | 1998-08-11 | | Release date: | 1998-08-19 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Stabilizing bound O2 in myoglobin by valine68 (E11) to asparagine substitution.
Biochemistry, 37, 1998
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4PR6
 | | A Second Look at the HDV Ribozyme Structure and Dynamics. | | Descriptor: | HDV RIBOZYME SELF-CLEAVED, MAGNESIUM ION, U1 small nuclear ribonucleoprotein A | | Authors: | Kapral, G.J, Jain, S, Noeske, J, Doudna, J.A, Richardson, D.C, Richardson, J.S. | | Deposit date: | 2014-03-05 | | Release date: | 2014-10-29 | | Last modified: | 2014-11-26 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | New tools provide a second look at HDV ribozyme structure, dynamics and cleavage.
Nucleic Acids Res., 42, 2014
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8I4O
 | | Design of a split green fluorescent protein for sensing and tracking an beta-amyloid | | Descriptor: | Beta-amyloid, Split Green flourescent protein | | Authors: | Taegeun, Y, Jinsu, L, Jungmin, Y, Jungmin, C, Wondo, H, Song, J.J, Haksung, K. | | Deposit date: | 2023-01-20 | | Release date: | 2023-11-29 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Engineering of a Fluorescent Protein for a Sensing of an Intrinsically Disordered Protein through Transition in the Chromophore State.
Jacs Au, 3, 2023
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4PRF
 | | A Second Look at the HDV Ribozyme Structure and Dynamics. | | Descriptor: | Hepatitis Delta virus ribozyme, STRONTIUM ION, U1 small nuclear ribonucleoprotein A | | Authors: | Kapral, G.J, Jain, S, Noeske, J, Doudna, J.A, Richardson, D.C, Richardson, J.S. | | Deposit date: | 2014-03-05 | | Release date: | 2014-10-29 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.395 Å) | | Cite: | New tools provide a second look at HDV ribozyme structure, dynamics and cleavage.
Nucleic Acids Res., 42, 2014
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