4PNT
 
 | | Crystal Structure of human Tankyrase 2 in complex with 1,5-IQD. | | Descriptor: | 5-hydroxyisoquinolin-1(4H)-one, Tankyrase-2, ZINC ION | | Authors: | Qiu, W, Lam, R, Romanov, V, Gordon, R, Gebremeskel, S, Vodsedalek, J, Thompson, C, Beletskaya, I, Battaile, K.P, Pai, E.F, Chirgadze, N.Y. | | Deposit date: | 2014-05-25 | | Release date: | 2014-10-15 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Insights into the binding of PARP inhibitors to the catalytic domain of human tankyrase-2.
Acta Crystallogr.,Sect.D, 70, 2014
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4TJW
 | | Crystal Structure of human Tankyrase 2 in complex with PJ-34. | | Descriptor: | N~2~,N~2~-DIMETHYL-N~1~-(6-OXO-5,6-DIHYDROPHENANTHRIDIN-2-YL)GLYCINAMIDE, Tankyrase-2, ZINC ION | | Authors: | Qiu, W, Lam, R, Romanov, V, Gordon, R, Gebremeskel, S, Vodsedalek, J, Thompson, C, Beletskaya, I, Battaile, K.P, Pai, E.F, Chirgadze, N.Y. | | Deposit date: | 2014-05-25 | | Release date: | 2014-10-15 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Insights into the binding of PARP inhibitors to the catalytic domain of human tankyrase-2.
Acta Crystallogr.,Sect.D, 70, 2014
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4TKG
 | | Crystal Structure of human Tankyrase 2 in complex with AZD2281. | | Descriptor: | 4-(3-{[4-(cyclopropylcarbonyl)piperazin-1-yl]carbonyl}-4-fluorobenzyl)phthalazin-1(2H)-one, GLYCEROL, Tankyrase-2, ... | | Authors: | Qiu, W, Lam, R, Romanov, V, Gordon, R, Gebremeskel, S, Vodsedalek, J, Thompson, C, Beletskaya, I, Battaile, K.P, Pai, E.F, Chirgadze, N.Y. | | Deposit date: | 2014-05-26 | | Release date: | 2014-10-15 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Insights into the binding of PARP inhibitors to the catalytic domain of human tankyrase-2.
Acta Crystallogr.,Sect.D, 70, 2014
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3CE7
 | | Crystal structure of toxoplasma specific mitochondrial acyl carrier protein, 59.m03510 | | Descriptor: | Specific mitochondrial acyl carrier protein | | Authors: | Wernimont, A.K, Dong, A, Yang, C, Khuu, C, Lam, A, Brand, V, Kozieradzki, I, Cossar, D, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Weigelt, J, Bochkarev, A, Hui, R, Qiu, W, Structural Genomics Consortium (SGC) | | Deposit date: | 2008-02-28 | | Release date: | 2008-03-25 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Crystal structure of toxoplasma specific mitochondrial acyl carrier protein, 59.m03510.
To be Published
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3LLT
 | | Crystal structure of PF14_0431, kinase domain. | | Descriptor: | ACETATE ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, SULFATE ION, ... | | Authors: | Wernimont, A.K, Tempel, W, Lin, Y.H, Loppnau, P, MacKenzie, F, Sullivan, H, Weadge, J, Kozieradzki, I, Cossar, D, Sinesterra, G, Vedadi, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Bochkarev, A, Hui, R, Qiu, W, Hutchinson, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-01-29 | | Release date: | 2010-08-04 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structure of PF14_0431, kinase domain.
TO BE PUBLISHED
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7SIU
 | | Crystal structure of HPK1 (MAP4K1) complex with inhibitor A-745 | | Descriptor: | 6-[(5R)-5-benzamidocyclohex-1-en-1-yl]-3-[(1-methyl-1H-pyrazol-4-yl)amino]pyrazine-2-carboxamide, Mitogen-activated protein kinase kinase kinase kinase 1, SULFATE ION | | Authors: | Longenecker, K.L, Korepanova, A, Qiu, W. | | Deposit date: | 2021-10-14 | | Release date: | 2022-03-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.786 Å) | | Cite: | The HPK1 Inhibitor A-745 Verifies the Potential of Modulating T Cell Kinase Signaling for Immunotherapy.
Acs Chem.Biol., 17, 2022
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7RR7
 | | Multidrug efflux pump subunit AcrB | | Descriptor: | DODECANE, Multidrug efflux pump subunit AcrB, PHOSPHATIDYLETHANOLAMINE | | Authors: | Trinh, T.K.H, Cabezas, A, Catalano, C, Qiu, W, des Georges, A, Guo, Y. | | Deposit date: | 2021-08-09 | | Release date: | 2022-08-17 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (3.05 Å) | | Cite: | Multidrug efflux pump subunit AcrB
To Be Published
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7RR6
 | | Multidrug efflux pump subunit AcrB | | Descriptor: | DODECANE, Multidrug efflux pump subunit AcrB, PHOSPHATIDYLETHANOLAMINE | | Authors: | Trinh, T.K.H, Cabezas, A, Catalano, C, Qiu, W, des Georges, A, Guo, Y. | | Deposit date: | 2021-08-09 | | Release date: | 2022-08-17 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Multidrug efflux pump subunit AcrB
To Be Published
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7RR8
 | | Multidrug efflux pump subunit AcrB | | Descriptor: | DODECANE, Multidrug efflux pump subunit AcrB, PHOSPHATIDYLETHANOLAMINE | | Authors: | Trinh, T.K.H, Cabezas, A, Catalano, C, Qiu, W, des Georges, A, Guo, Y. | | Deposit date: | 2021-08-09 | | Release date: | 2022-08-17 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (3.51 Å) | | Cite: | Multidrug efflux pump subunit AcrB
To Be Published
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7N4T
 | | Low conductance mechanosensitive channel YnaI | | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, Low conductance mechanosensitive channel YnaI | | Authors: | Catalano, C, Ben-Hail, D, Qiu, W, des Georges, A, Guo, Y. | | Deposit date: | 2021-06-04 | | Release date: | 2022-04-20 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (2.4 Å) | | Cite: | Cryo-EM Structure of Mechanosensitive Channel YnaI Using SMA2000: Challenges and Opportunities.
Membranes (Basel), 11, 2021
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7RAZ
 | | Small conductance mechanosensitive channel MscS | | Descriptor: | PHOSPHATIDYLETHANOLAMINE, Small-conductance mechanosensitive channel | | Authors: | Catalano, C, Ben-Hail, D, Qiu, W, des Georges, A, Guo, Y. | | Deposit date: | 2021-07-05 | | Release date: | 2022-07-13 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Small conductance mechanosensitive channel MscS
To Be Published
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5KJ2
 | | The novel p300/CBP inhibitor A-485 uncovers a unique mechanism of action to target AR in castrate resistant prostate cancer | | Descriptor: | Histone acetyltransferase p300, N-[(4-fluorophenyl)methyl]-2-{(1R)-5-[(methylcarbamoyl)amino]-2',4'-dioxo-2,3-dihydro-3'H-spiro[indene-1,5'-[1,3]oxazolidin]-3'-yl}-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide, SODIUM ION | | Authors: | Jakob, C.G, Qiu, W, Edalji, R.P, Sun, C. | | Deposit date: | 2016-06-17 | | Release date: | 2017-09-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Discovery of a selective catalytic p300/CBP inhibitor that targets lineage-specific tumours.
Nature, 550, 2017
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5ULC
 | | PLASMODIUM FALCIPARUM BROMODOMAIN-CONTAINING PROTEIN PF10_0328 | | Descriptor: | Bromodomain protein 1 | | Authors: | Wernimont, A.K, Amaya, M.F, Lam, A, Ali, A, Zhang, A.Z, Kenzina, L, Lin, Y.H, MacKenzie, F, Kozieradzki, I, Cossar, D, Schapira, M, Bochkarev, A, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Weigelt, J, Hui, R, Walker, J.R, Qiu, W, Brand, V, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-01-24 | | Release date: | 2017-02-22 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | PLASMODIUM FALCIPARUM BROMODOMAIN-CONTAINING PROTEIN PF10_0328
To be published
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6P9E
 | | Crystal structure of IL-36gamma complexed to A-552 | | Descriptor: | (2S)-2-{[4-(3-amino-4-methylphenyl)-6-methylpyrimidin-2-yl]oxy}-3-methoxy-3,3-diphenylpropanoic acid, Interleukin-36 gamma | | Authors: | Argiriadi, M.A, Todorovic, T, Su, Z, Putman, B, Kakavas, S.J, Salte, K.M, McDonald, H.A, Wetter, J.B, Paulsboe, S.E, Sun, Q, Gerstein, C.E, Medina, L, Sielaff, B, Sadhukhan, R, Stockmann, H, Richardson, P.L, Qiu, W, Henry, R.F, Herold, J.M, Shotwell, J.B, McGaraughty, S.P, Honore, P, Gopalakrishnan, S.M, Sun, C.C, Scott, V.E. | | Deposit date: | 2019-06-10 | | Release date: | 2019-06-26 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Small Molecule IL-36 gamma Antagonist as a Novel Therapeutic Approach for Plaque Psoriasis.
Sci Rep, 9, 2019
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6VIZ
 | | BRD4_Bromodomain1 complex with pyrrolopyridone compound 27 | | Descriptor: | 4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide, Bromodomain-containing protein 4 | | Authors: | Longenecker, K.L, Park, C.H, Qiu, W. | | Deposit date: | 2020-01-14 | | Release date: | 2020-05-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.391 Å) | | Cite: | Discovery ofN-Ethyl-4-[2-(4-fluoro-2,6-dimethyl-phenoxy)-5-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (ABBV-744), a BET Bromodomain Inhibitor with Selectivity for the Second Bromodomain.
J.Med.Chem., 63, 2020
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6VIY
 | | BRD2_Bromodomain2 complex with pyrrolopyridone compound 27 | | Descriptor: | 4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide, Bromodomain-containing protein 2 | | Authors: | Longenecker, K.L, Park, C.H, Qiu, W. | | Deposit date: | 2020-01-14 | | Release date: | 2020-05-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.904 Å) | | Cite: | Discovery ofN-Ethyl-4-[2-(4-fluoro-2,6-dimethyl-phenoxy)-5-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (ABBV-744), a BET Bromodomain Inhibitor with Selectivity for the Second Bromodomain.
J.Med.Chem., 63, 2020
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6VIW
 | | BRD4_Bromodomain1 complex with pyrrolopyridone compound 18 | | Descriptor: | 4-[2-(2,4-difluorophenoxy)-5-(methylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide, Bromodomain-containing protein 4 | | Authors: | Longenecker, K.L, Park, C.H, Qiu, W. | | Deposit date: | 2020-01-14 | | Release date: | 2020-05-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.429 Å) | | Cite: | Discovery ofN-Ethyl-4-[2-(4-fluoro-2,6-dimethyl-phenoxy)-5-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (ABBV-744), a BET Bromodomain Inhibitor with Selectivity for the Second Bromodomain.
J.Med.Chem., 63, 2020
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6VIX
 | | BRD4_Bromodomain2 complex with pyrrolopyridone compound 18 | | Descriptor: | 4-[2-(2,4-difluorophenoxy)-5-(methylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide, Bromodomain-containing protein 4 | | Authors: | Longenecker, K.L, Park, C.H, Qiu, W. | | Deposit date: | 2020-01-14 | | Release date: | 2020-05-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.116 Å) | | Cite: | Discovery ofN-Ethyl-4-[2-(4-fluoro-2,6-dimethyl-phenoxy)-5-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (ABBV-744), a BET Bromodomain Inhibitor with Selectivity for the Second Bromodomain.
J.Med.Chem., 63, 2020
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2RHD
 | | Crystal structure of Cryptosporidium parvum small GTPase RAB1A | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Small GTP binding protein rab1a | | Authors: | Dong, A, Xu, X, Lew, J, Lin, Y.H, Khuu, C, Sun, X, Qiu, W, Kozieradzki, I, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Sundstrom, M, Bochkarev, A, Hui, R, Sukumar, D, Structural Genomics Consortium (SGC) | | Deposit date: | 2007-10-09 | | Release date: | 2007-10-23 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Crystal structure of Cryptosporidium parvum small GTPase RAB1A.
To be Published
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6V0T
 | | Crystal Structure of Catalytic Subunit of Bovine Pyruvate Dehydrogenase Phosphatase 1 - Catalytic Domain | | Descriptor: | MANGANESE (II) ION, SULFATE ION, [Pyruvate dehydrogenase [acetyl-transferring]]-phosphatase 1, ... | | Authors: | Guo, Y, Qiu, W, Ernst, S.R, Carroll, D.W, Hackert, M.L. | | Deposit date: | 2019-11-19 | | Release date: | 2019-12-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structure of the catalytic subunit of bovine pyruvate dehydrogenase phosphatase.
Acta Crystallogr.,Sect.F, 76, 2020
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3BYV
 | | Crystal structure of Toxoplasma gondii specific rhoptry antigen kinase domain | | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, Rhoptry kinase | | Authors: | Wernimont, A.K, Lunin, V.V, Yang, C, Lew, J, Kozieradzki, I, Lin, Y.H, Sun, X, Khuu, C, Zhao, Y, Schapira, M, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bochkarev, A, Hui, R, Sibley, D, Qiu, W, Structural Genomics Consortium (SGC) | | Deposit date: | 2008-01-16 | | Release date: | 2008-01-29 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Novel structural and regulatory features of rhoptry secretory kinases in Toxoplasma gondii.
Embo J., 28, 2009
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2HJR
 | | Crystal Structure of Cryptosporidium parvum malate dehydrogenase | | Descriptor: | ADENOSINE-5-DIPHOSPHORIBOSE, CITRIC ACID, Malate dehydrogenase | | Authors: | Wernimont, A.K, Dong, A, Lew, J, Hassani, A, Ren, H, Qiu, W, Kozieradzki, I, Weigelt, J, Sundstrom, M, Edwards, A.M, Arrowsmith, C.H, Bochkarev, A, Hui, R, Amani, M, Structural Genomics Consortium (SGC) | | Deposit date: | 2006-06-30 | | Release date: | 2006-08-01 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Genome-scale protein expression and structural biology of Plasmodium falciparum and related Apicomplexan organisms.
Mol.Biochem.Parasitol., 151, 2007
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2O1Z
 | | Plasmodium vivax Ribonucleotide Reductase Subunit R2 (Pv086155) | | Descriptor: | FE (III) ION, Ribonucleotide Reductase Subunit R2, UNKNOWN ATOM OR ION | | Authors: | Dong, A, Tempel, W, Qiu, W, Lew, J, Wernimont, A.K, Lin, Y.H, Hassanali, A, Melone, M, Zhao, Y, Nordlund, P, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Sundstrom, M, Bochkarev, A, Hui, R, Artz, J.D, Amani, M, Structural Genomics Consortium (SGC) | | Deposit date: | 2006-11-29 | | Release date: | 2006-12-12 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure of Plasmodium vivax Ribonucleotide Reductase Subunit R2 (Pv086155)
To be Published
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7M2F
 | | CDK2 with compound 14 inhibitor with carboxylate | | Descriptor: | Cyclin-dependent kinase 2, [(1r,4r)-4-{4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydropyridin-1(2H)-yl}cyclohexyl]acetic acid | | Authors: | Longenecker, K.L, Qiu, W, Korepanova, A, Tong, Y. | | Deposit date: | 2021-03-16 | | Release date: | 2021-07-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.632 Å) | | Cite: | Balancing Properties with Carboxylates: A Lead Optimization Campaign for Selective and Orally Active CDK9 Inhibitors.
Acs Med.Chem.Lett., 12, 2021
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4EF4
 | | Crystal structure of STING CTD complex with c-di-GMP | | Descriptor: | 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one), CALCIUM ION, Transmembrane protein 173 | | Authors: | Ouyang, S, Ru, H, Shaw, N, Jiang, Y, Niu, F, Zhu, Y, Qiu, W, Li, Y, Liu, Z.-J. | | Deposit date: | 2012-03-29 | | Release date: | 2012-05-16 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.147 Å) | | Cite: | Structural analysis of the STING adaptor protein reveals a hydrophobic dimer interface and mode of cyclic di-GMP binding
Immunity, 36, 2012
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