7NNJ
| Crystal Structure of NUDT4 (Diphosphoinositol polyphosphate phosphohydrolase 2) in complex with 4-O-Bn-1-PCP-InsP4 (AMR2105) | Descriptor: | 1,2-ETHANEDIOL, Diphosphoinositol polyphosphate phosphohydrolase 2, FORMIC ACID, ... | Authors: | Dubianok, Y, Arruda Bezerra, G, Raux, B, Diaz Saez, L, Riley, A.M, Potter, B.V.L, Huber, K.V.M, von Delft, F. | Deposit date: | 2021-02-24 | Release date: | 2022-03-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.755 Å) | Cite: | Crystal Structure of NUDT4 (Diphosphoinositol polyphosphate phosphohydrolase 2) in complex with 4-O-Bn-1-PCP-InsP4 (AMR2105) To Be Published
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6ZH0
| Structure of human galactokinase 1 bound with 2-(4-chlorophenyl)-N-(pyrimidin-2-yl)acetamide | Descriptor: | 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, Galactokinase, N-(3-chlorophenyl)-2,2,2-trifluoroacetamide, ... | Authors: | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | Deposit date: | 2020-06-20 | Release date: | 2022-06-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia. Acs Chem.Biol., 16, 2021
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6Q3X
| Structure of human galactokinase in complex with galactose and 2'-(benzo[d]oxazol-2-ylamino)-7',8'-dihydro-1'H-spiro[cyclohexane-1,4'-quinazolin]-5'(6'H)-one | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, Galactokinase, ... | Authors: | Bezerra, G.A, Mackinnon, S, Zhang, M, Foster, W, Bailey, H, Arrowsmith, C, Edwards, A, Bountra, C, Lai, K, Yue, W.W, Structural Genomics Consortium (SGC) | Deposit date: | 2018-12-04 | Release date: | 2020-07-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia. Acs Chem.Biol., 16, 2021
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8BFW
| The structures of Ace2 in complex with bicyclic peptide inhibitor | Descriptor: | 1-[3,5-bis(3-bromanylpropanoyl)-1,3,5-triazinan-1-yl]-3-bromanyl-propan-1-one, ALA-CYS-VAL-ARG-SER-HIS-CYS-SER-SER-LEU-LEU-PRO-ARG-ILE-HIS-CYS-ALA-NH2, Processed angiotensin-converting enzyme 2 | Authors: | Brear, P, Lulla, A, Harman, M, Dods, R, Chen, L, Bezerra, G, Demydchuk, Y, Stanway, S, Hyvonen, M. | Deposit date: | 2022-10-27 | Release date: | 2023-10-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Structure-Guided Chemical Optimization of Bicyclic Peptide ( Bicycle ) Inhibitors of Angiotensin-Converting Enzyme 2. J.Med.Chem., 66, 2023
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8BYJ
| The structures of Ace2 in complex with bicyclic peptide inhibitor | Descriptor: | 1-[3,5-bis(3-bromanylpropanoyl)-1,3,5-triazinan-1-yl]-3-bromanyl-propan-1-one, ALA-CYS-VAL-ARG-SER-HIS-CYS-SER-SER-LEU-LEU-PRO-ARG-ILE-HIS-CYS-ALA, Processed angiotensin-converting enzyme 2, ... | Authors: | Brear, P, Lulla, A, Harman, M, Dods, R, Chen, L, Bezerra, G, Demydchuk, Y, Stanway, S, Hyvonen, M. | Deposit date: | 2022-12-13 | Release date: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Structure-Guided Chemical Optimization of Bicyclic Peptide ( Bicycle ) Inhibitors of Angiotensin-Converting Enzyme 2. J.Med.Chem., 66, 2023
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8BN1
| The structures of Ace2 in complex with bicyclic peptide inhibitor | Descriptor: | 1-[3,5-bis(3-bromanylpropanoyl)-1,3,5-triazinan-1-yl]-3-bromanyl-propan-1-one, ALA-CYS-VAL-ARG-SER-4PH-CYS-SER-SER-LEU-LEU-PRO-ARG-ILE-HIS-CYS-ALA-NH2, Processed angiotensin-converting enzyme 2, ... | Authors: | Brear, P, Lulla, A, Harman, M, Dods, R, Chen, L, Bezerra, G, Demydchuk, Y, Stanway, S, Hyvonen, M. | Deposit date: | 2022-11-11 | Release date: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | Structure-Guided Chemical Optimization of Bicyclic Peptide ( Bicycle ) Inhibitors of Angiotensin-Converting Enzyme 2. J.Med.Chem., 66, 2023
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8B9P
| ACE2 in complex with bicyclic peptide inhibitor | Descriptor: | 1-[3,5-bis(3-bromanylpropanoyl)-1,3,5-triazinan-1-yl]-3-bromanyl-propan-1-one, ALA-CYS-GLY-ARG-GLN-PHE-CYS-HIS-THR-LEU-MET-PRO-ARG-HIS-LEU-CYS-ALA-NH2, Processed angiotensin-converting enzyme 2 | Authors: | Brear, P, Lulla, A, Harman, M, Dods, R, Chen, L, Bezerra, G, Demydchuk, Y, Stanway, S, Hyvonen, M. | Deposit date: | 2022-10-06 | Release date: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Structure-Guided Chemical Optimization of Bicyclic Peptide ( Bicycle ) Inhibitors of Angiotensin-Converting Enzyme 2. J.Med.Chem., 66, 2023
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6ZGX
| Structure of human galactokinase 1 bound with 2-(4-chlorophenyl)-N-(pyrimidin-2-yl)acetamide | Descriptor: | 1-[2-(2-oxidanylidenepyrrolidin-1-yl)ethyl]-3-phenyl-urea, 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, Galactokinase, ... | Authors: | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | Deposit date: | 2020-06-20 | Release date: | 2020-07-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia. Acs Chem.Biol., 16, 2021
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6ZGY
| Structure of human galactokinase 1 bound with 2-(4-chlorophenyl)-N-(pyrimidin-2-yl)acetamide | Descriptor: | (2,5-dimethylphenyl) pyridine-4-carboxylate, 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, Galactokinase, ... | Authors: | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | Deposit date: | 2020-06-20 | Release date: | 2020-07-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia. Acs Chem.Biol., 16, 2021
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6ZGW
| Structure of human galactokinase 1 bound with (4-chlorophenyl)methyl pyridine-3-carboxylate | Descriptor: | (4-chlorophenyl)methyl pyridine-3-carboxylate, 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, Galactokinase, ... | Authors: | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | Deposit date: | 2020-06-20 | Release date: | 2020-07-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia. Acs Chem.Biol., 16, 2021
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6ZFH
| Structure of human galactokinase in complex with galactose and 2'-(benzo[d]oxazol-2-ylamino)-7',8'-dihydro-1'H-spiro[cyclopentane-1,4'-quinazolin]-5'(6'H)-one | Descriptor: | 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one, Galactokinase, beta-D-galactopyranose | Authors: | Bezerra, G.A, Mackinnon, S, Zhang, M, Foster, W, Bailey, H, Arrowsmith, C, Edwards, A, Bountra, C, Lai, K, Yue, W.W, Structural Genomics Consortium (SGC) | Deposit date: | 2020-06-17 | Release date: | 2021-06-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.439 Å) | Cite: | Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia. Acs Chem.Biol., 16, 2021
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6ZGZ
| Structure of human galactokinase 1 bound with 2-(4-chlorophenyl)-N-(pyrimidin-2-yl)acetamide | Descriptor: | 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, Galactokinase, beta-D-galactopyranose, ... | Authors: | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | Deposit date: | 2020-06-20 | Release date: | 2020-07-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia. Acs Chem.Biol., 16, 2021
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6ZGV
| Structure of human galactokinase 1 bound with 2-(4-chlorophenyl)-N-(pyrimidin-2-yl)acetamide | Descriptor: | 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, 2-(4-chlorophenyl)-~{N}-pyrimidin-2-yl-ethanamide, Galactokinase, ... | Authors: | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | Deposit date: | 2020-06-20 | Release date: | 2020-07-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia. Acs Chem.Biol., 16, 2021
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4K82
| Crystal structure of lv-ranaspumin (Lv-RSN-1) from the foam nest of Leptodactylus vastus, monoclinic crystal form | Descriptor: | Lv-ranaspumin (Lv-RSN-1) | Authors: | Hissa, D.C, Bezerra, G.A, Melo, V.M.M, Gruber, K. | Deposit date: | 2013-04-17 | Release date: | 2014-03-05 | Last modified: | 2018-01-24 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Unique Crystal Structure of a Novel Surfactant Protein from the Foam Nest of the Frog Leptodactylus vastus. Chembiochem, 15, 2014
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4K83
| Crystal structure of lv-ranaspumin (Lv-RSN-1) from the foam nest of Leptodactylus vastus, orthorhombic crystal form | Descriptor: | Lv-ranaspumin (Lv-RSN-1) | Authors: | Hissa, D.C, Bezerra, G.A, Melo, V.M.M, Gruber, K. | Deposit date: | 2013-04-17 | Release date: | 2014-03-05 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Unique Crystal Structure of a Novel Surfactant Protein from the Foam Nest of the Frog Leptodactylus vastus. Chembiochem, 15, 2014
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7PSQ
| Crystal structure of S100A4 labeled with NU074381b. | Descriptor: | (2~{R},4~{R})-1-ethanoyl-~{N}-naphthalen-1-yl-4-phenyl-pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, CALCIUM ION, ... | Authors: | Giroud, C, Szommer, T, Coxon, C, Monteiro, O, Christott, T, Bennett, J, Aitmakhanova, K, Raux, B, Newman, J, Elkins, J, Krojer, T, Arruda Bezerra, G, Koekemoer, L, Bountra, C, Von Delft, F, Brennan, P, Fedorov, O. | Deposit date: | 2021-09-23 | Release date: | 2022-10-05 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Crystal structure of S100A4 labeled with NU074381b. To Be Published
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7PSP
| Crystal structure of S100A4 labeled with NU000846b. | Descriptor: | (2R,4R)-1-(2-chloranylethanoyl)-N-(3-chlorophenyl)-4-phenyl-pyrrolidine-2-carboxamide, CALCIUM ION, Protein S100-A4 | Authors: | Giroud, C, Szommer, T, Coxon, C, Monteiro, O, Christott, T, Bennett, J, Aitmakhanova, K, Raux, B, Newman, J, Elkins, J, Arruda Bezerra, G, Krojer, T, Koekemoer, L, Von Delft, F, Bountr, C, Brennan, P, Fedorov, O. | Deposit date: | 2021-09-23 | Release date: | 2022-10-05 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | Crystal structure of S100A4 labeled with NU000846b. To Be Published
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