4AV1
| Crystal structure of the human PARP-1 DNA binding domain in complex with DNA | Descriptor: | 5'-D(*AP*AP*GP*TP*GP*TP*TP*GP*CP*AP*TP*TP)-3', 5'-D(*TP*AP*AP*TP*GP*CP*AP*AP*CP*AP*CP*TP)-3', POLY [ADP-RIBOSE] POLYMERASE 1, ... | Authors: | Ali, A.A.E, Timinszky, G, Arribas-Bosacoma, R, Kozlowski, M, Hassa, P.O, Hassler, M, Ladurner, A.G, Pearl, L.H, Oliver, A.W. | Deposit date: | 2012-05-23 | Release date: | 2012-06-13 | Last modified: | 2012-07-18 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | The Zinc-Finger Domains of Parp1 Cooperate to Recognise DNA Strand-Breaks Nat.Struct.Mol.Biol., 19, 2012
|
|
4WH8
| Crystal Structure of HCV NS3/4A protease in complex with an Asunaprevir P1-P3 macrocyclic analog. | Descriptor: | Genome polyprotein, SULFATE ION, ZINC ION, ... | Authors: | Soumana, D.I, Ali, A, Schiffer, C.A. | Deposit date: | 2014-09-20 | Release date: | 2014-10-15 | Last modified: | 2022-10-26 | Method: | X-RAY DIFFRACTION (2.703 Å) | Cite: | Structural Analysis of Asunaprevir Resistance in HCV NS3/4A Protease. Acs Chem.Biol., 9, 2014
|
|
4WF8
| Crystal structure of NS3/4A protease in complex with Asunaprevir | Descriptor: | CHLORIDE ION, N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-L-prolinamide, NS3 protein, ... | Authors: | Schiffer, C.A, Soumana, D.I, Ali, A. | Deposit date: | 2014-09-13 | Release date: | 2014-10-08 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structural Analysis of Asunaprevir Resistance in HCV NS3/4A Protease. Acs Chem.Biol., 9, 2014
|
|
4WH6
| Crystal structure of HCV NS3/4A protease variant R155K in complex with Asunaprevir | Descriptor: | Genome polyprotein, N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-L-prolinamide, SULFATE ION, ... | Authors: | Soumana, D.I, Ali, A, Schiffer, C.A. | Deposit date: | 2014-09-20 | Release date: | 2014-10-08 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Structural Analysis of Asunaprevir Resistance in HCV NS3/4A Protease. Acs Chem.Biol., 9, 2014
|
|
6ZGN
| Crystal structure of VirB8-like OrfG central domain of Streptococcus thermophilus ICESt3; a putative assembly factor of a gram positive conjugative Type IV secretion system. | Descriptor: | Putative transfer protein | Authors: | Cappele, J, Mohamad-Ali, A, Leblond-Bourget, N, Payot-Lacroix, S, Mathiot, S, Didierjean, C, Favier, F, Douzi, B. | Deposit date: | 2020-06-19 | Release date: | 2021-04-28 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structural and Biochemical Analysis of OrfG: The VirB8-like Component of the Conjugative Type IV Secretion System of ICE St3 From Streptococcus thermophilus . Front Mol Biosci, 8, 2021
|
|
5NKZ
| Crystal structure of H. polymorpha ubiquitin conjugating enzyme Pex4p in complex with soluble domain of Pex22p | Descriptor: | Peroxin 22, Ubiquitin-conjugating enzyme E2-21 kDa | Authors: | Danda, N, Lunev, S, Ali, A, Groves, M.R, Williams, C. | Deposit date: | 2017-04-03 | Release date: | 2018-01-24 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Structural insights into K48-linked ubiquitin chain formation by the Pex4p-Pex22p complex. Biochem. Biophys. Res. Commun., 496, 2018
|
|
3F9R
| Crystal Structure of Trypanosoma Brucei phosphomannosemutase, TB.10.700.370 | Descriptor: | MAGNESIUM ION, Phosphomannomutase, SULFATE ION | Authors: | Wernimont, A.K, Lam, A, Ali, A, Lin, Y.H, Guther, L, Shamshad, A, MacKenzie, F, Bandini, G, Kozieradzki, I, Cossar, D, Zhao, Y, Schapira, M, Bochkarev, A, Arrowsmith, C.H, Bountra, C, Weigelt, J, Edwards, A.M, Ferguson, M.A.J, Hui, R, Qiu, W, Structural Genomics Consortium (SGC) | Deposit date: | 2008-11-14 | Release date: | 2009-03-10 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Crystal Structure of Trypanosoma Brucei phosphomannosemutase, TB.10.700.370 To be Published
|
|
3DXN
| Crystal structure of the calcium-dependent kinase from toxoplasma gondii, 541.m00134, kinase domain. | Descriptor: | Calmodulin-like domain protein kinase isoform 3 | Authors: | Wernimont, A.K, Lew, J, Kozieradzki, I, Cossar, D, Wasney, G, Lin, Y.H, Hassani, A, Ali, A, Schapira, M, Bochkarev, A, Arrowsmith, C.H, Bountra, C, Wikstrom, M, Edwards, A.M, Hui, R, Artz, J.D, Amani, M, Structural Genomics Consortium (SGC) | Deposit date: | 2008-07-24 | Release date: | 2008-09-16 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Crystal structure of the calcium-dependent kinase from toxoplasma gondii, 541.m00134, kinase domain. To be Published
|
|
3EB0
| Crystal Structure of cgd4_240 from cryptosporidium Parvum in complex with indirubin E804 | Descriptor: | 3-({[(3S)-3,4-dihydroxybutyl]oxy}amino)-1H,2'H-2,3'-biindol-2'-one, GLYCEROL, Putative uncharacterized protein | Authors: | Wernimont, A.K, Fedorov, O, Lam, A, Ali, A, Zhao, Y, Lew, J, Wasney, G, Vedadi, M, Kozieradzki, I, Schapira, M, Bochkarev, A, Wilstrom, M, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Hui, R, Lin, Y.H, Structural Genomics Consortium (SGC) | Deposit date: | 2008-08-26 | Release date: | 2008-09-16 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Crystal Structure of cgd4_240 from cryptosporidium Parvum in complex with indirubin E804 TO BE PUBLISHED
|
|
3E95
| Crystal Structure of the Plasmodium Falciparum ubiquitin conjugating enzyme complex, PfUBC13-PfUev1a | Descriptor: | UNKNOWN ATOM OR ION, Ubiquitin carrier protein, Ubiquitin-conjugating enzyme E2 | Authors: | Wernimont, A.K, Lam, A, Ali, A, Brokx, S, Lin, Y.H, Zhao, Y, Lew, J, Ravichandran, M, Wasney, G, Vedadi, M, Kozieradzki, I, Schapira, M, Bochkarev, A, Wilkstrom, M, BOuntra, C, Arrowsmith, C.H, Edwards, A.M, Hui, R, Qiu, W, Brand, V.B, Structural Genomics Consortium (SGC) | Deposit date: | 2008-08-21 | Release date: | 2008-09-30 | Last modified: | 2017-10-25 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal Structure of the Plasmodium Falciparum ubiquitin conjugating enzyme complex, PfUBC13-PfUev1a TO BE PUBLISHED
|
|
2BRF
| |
5ETX
| Crystal structure of HCV NS3/4A protease A156T variant in complex with 5172-Linear (MK-5172 linear analogue) | Descriptor: | CHLORIDE ION, NS3 protease, ZINC ION, ... | Authors: | Soumana, D, Yilmaz, N.K, Ali, A, Prachanronarong, K.L, Aydin, C, Schiffer, C.A. | Deposit date: | 2015-11-18 | Release date: | 2016-01-13 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Structural and Thermodynamic Effects of Macrocyclization in HCV NS3/4A Inhibitor MK-5172. Acs Chem.Biol., 11, 2016
|
|
6TPN
| Crystal structure of the Orexin-2 receptor in complex with HTL6641 at 2.61 A resolution | Descriptor: | 2-(5,6-dimethoxypyridin-3-yl)-1,1-bis(oxidanylidene)-4-[[2,4,6-tris(fluoranyl)phenyl]methyl]pyrido[2,3-e][1,2,4]thiadiazin-3-one, NITRATE ION, OLEIC ACID, ... | Authors: | Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A. | Deposit date: | 2019-12-13 | Release date: | 2020-01-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.608 Å) | Cite: | Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis. J.Med.Chem., 63, 2020
|
|
6TPG
| Crystal structure of the Orexin-2 receptor in complex with EMPA at 2.74 A resolution | Descriptor: | N-ethyl-2-[(6-methoxypyridin-3-yl)-(2-methylphenyl)sulfonyl-amino]-N-(pyridin-3-ylmethyl)ethanamide, OLEIC ACID, Orexin receptor type 2,GlgA glycogen synthase,Hypocretin receptor-2, ... | Authors: | Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A. | Deposit date: | 2019-12-13 | Release date: | 2020-01-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.741 Å) | Cite: | Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis. J.Med.Chem., 63, 2020
|
|
6TQ6
| Crystal structure of the Orexin-1 receptor in complex with Compound 14 | Descriptor: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, 2-(5-methylsulfonylpyridin-3-yl)-1,1-bis(oxidanylidene)-4-[[2,4,6-tris(fluoranyl)phenyl]methyl]pyrido[2,3-e][1,2,4]thiadiazin-3-one, Orexin receptor type 1, ... | Authors: | Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A. | Deposit date: | 2019-12-16 | Release date: | 2020-01-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.546 Å) | Cite: | Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis. J.Med.Chem., 63, 2020
|
|
6TPJ
| Crystal structure of the Orexin-2 receptor in complex with suvorexant at 2.76 A resolution | Descriptor: | AMMONIUM ION, OLEIC ACID, Orexin receptor type 2,GlgA glycogen synthase,Hypocretin receptor-2, ... | Authors: | Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A. | Deposit date: | 2019-12-13 | Release date: | 2020-01-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.74 Å) | Cite: | Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis. J.Med.Chem., 63, 2020
|
|
6TP4
| Crystal structure of the Orexin-1 receptor in complex with ACT-462206 | Descriptor: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, (2~{S})-~{N}-(3,5-dimethylphenyl)-1-(4-methoxyphenyl)sulfonyl-pyrrolidine-2-carboxamide, Orexin receptor type 1, ... | Authors: | Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A. | Deposit date: | 2019-12-12 | Release date: | 2020-01-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.011 Å) | Cite: | Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis. J.Med.Chem., 63, 2020
|
|
6TP6
| Crystal structure of the Orexin-1 receptor in complex with filorexant | Descriptor: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, CHLORIDE ION, Orexin receptor type 1, ... | Authors: | Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A. | Deposit date: | 2019-12-12 | Release date: | 2020-01-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.338 Å) | Cite: | Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis. J.Med.Chem., 63, 2020
|
|
6TQ4
| Crystal structure of the Orexin-1 receptor in complex with Compound 16 | Descriptor: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, 2-[1-(phenylsulfonyl)-1,8-diazaspiro[4.5]decan-8-yl]-1,3-benzoxazole, Orexin receptor type 1, ... | Authors: | Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A. | Deposit date: | 2019-12-16 | Release date: | 2020-01-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.299 Å) | Cite: | Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis. J.Med.Chem., 63, 2020
|
|
6TOS
| Crystal structure of the Orexin-1 receptor in complex with GSK1059865 | Descriptor: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, CITRIC ACID, Orexin receptor type 1, ... | Authors: | Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A. | Deposit date: | 2019-12-11 | Release date: | 2020-01-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis. J.Med.Chem., 63, 2020
|
|
5EQR
| Crystal structure of a genotype 1a/3a chimeric HCV NS3/4A protease in complex with danoprevir | Descriptor: | (2R,6S,12Z,13aS,14aR,16aS)-6-[(tert-butoxycarbonyl)amino]-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8 ,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl 4-fluoro-2H-isoindole-2-carboxylate, NS3 protease, SULFATE ION, ... | Authors: | Soumana, D, Yilmaz, N.K, Ali, A, Prachanronarong, K.L, Schiffer, C.A. | Deposit date: | 2015-11-13 | Release date: | 2016-11-23 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Molecular and Dynamic Mechanism Underlying Drug Resistance in Genotype 3 Hepatitis C NS3/4A Protease. J.Am.Chem.Soc., 138, 2016
|
|
6TOD
| Crystal structure of the Orexin-1 receptor in complex with EMPA | Descriptor: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, CITRIC ACID, N-ethyl-2-[(6-methoxypyridin-3-yl)-(2-methylphenyl)sulfonyl-amino]-N-(pyridin-3-ylmethyl)ethanamide, ... | Authors: | Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A. | Deposit date: | 2019-12-11 | Release date: | 2020-01-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis. J.Med.Chem., 63, 2020
|
|
6TQ9
| Crystal structure of the Orexin-1 receptor in complex with SB-408124 | Descriptor: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, 1-[6,8-bis(fluoranyl)-2-methyl-quinolin-4-yl]-3-[4-(dimethylamino)phenyl]urea, Orexin receptor type 1, ... | Authors: | Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A. | Deposit date: | 2019-12-16 | Release date: | 2020-01-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.655 Å) | Cite: | Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis. J.Med.Chem., 63, 2020
|
|
6TOT
| Crystal structure of the Orexin-1 receptor in complex with lemborexant | Descriptor: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, (1~{R},2~{S})-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-~{N}-(5-fluoranylpyridin-2-yl)-2-(3-fluorophenyl)cyclopropane-1-carboxamide, Orexin receptor type 1, ... | Authors: | Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A. | Deposit date: | 2019-12-11 | Release date: | 2020-01-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis. J.Med.Chem., 63, 2020
|
|
6TO7
| Crystal structure of the Orexin-1 receptor in complex with suvorexant at 2.29 A resolution | Descriptor: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, CITRIC ACID, Orexin receptor type 1, ... | Authors: | Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A. | Deposit date: | 2019-12-11 | Release date: | 2020-01-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis. J.Med.Chem., 63, 2020
|
|