4PML
 
 | | Crystal Structure of human Tankyrase 2 in complex with 3-amino-benzamide. | | Descriptor: | 1,2-ETHANEDIOL, 3-aminobenzamide, DIMETHYL SULFOXIDE, ... | | 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: | 2014-05-22 | | Release date: | 2014-10-15 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.87 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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4PNL
 | | Crystal structure of TNKS-2 in complex with DR2313. | | Descriptor: | 1,2-ETHANEDIOL, 2-methyl-3,5,7,8-tetrahydro-4H-thiopyrano[4,3-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, ... | | 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: | 2014-05-23 | | Release date: | 2014-10-15 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.5 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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4NWG
 | | Crystal structure of the tyrosine phosphatase SHP-2 with E139D mutation | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, SULFATE ION, ... | | Authors: | Qiu, W, Lin, A, Hutchinson, A, Romanov, V, Ruzanov, M, Thompson, C, Lam, K, Kisselman, G, Battalie, K, Chirgadze, N.Y. | | Deposit date: | 2013-12-06 | | Release date: | 2014-12-10 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Crystal structure of the tyrosine phosphatase SHP-2 with E139D mutation
To be Published
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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: | 2024-10-30 | | 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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2QNW
 | | Toxoplasma gondii apicoplast-targeted acyl carrier protein | | Descriptor: | Acyl carrier protein, SODIUM ION, SULFATE ION, ... | | Authors: | Lunin, V.V, Wernimont, A, Lew, J, Qiu, W, Lin, L, Hassanali, A, Kozieradzki, I, Zhao, Y, Schapira, M, Bochkarev, A, Weigelt, J, Sundstrom, M, Arrowsmith, C.H, Edwards, A, Hui, R, Brokx, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2007-07-19 | | Release date: | 2007-07-31 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Toxoplasma gondii apicoplast-targeted acyl carrier protein.
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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3KHE
 | | Crystal structure of the calcium-loaded calmodulin-like domain of the CDPK, 541.m00134 from toxoplasma gondii | | Descriptor: | CALCIUM ION, Calmodulin-like domain protein kinase isoform 3, GLYCEROL, ... | | Authors: | Wernimont, A.K, Hutchinson, A, Artz, J.D, Mackenzie, F, Cossar, D, Kozieradzki, I, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Bochkarev, A, Hui, R, Qiu, W, Amani, M, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-10-30 | | Release date: | 2010-01-19 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structures of parasitic CDPK domains point to a common mechanism of activation.
Proteins, 79, 2011
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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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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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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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8U0H
 | | Crystal structure of PTPN2 with a PROTAC | | Descriptor: | (5P)-3-(carboxymethoxy)-4-chloro-5-(3-{[(4S)-1-({3-[2-(4-{3-[(3R)-2,6-dioxopiperidin-3-yl]-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl}piperidin-1-yl)acetamido]phenyl}methanesulfonyl)-2,2-dimethylpiperidin-4-yl]amino}phenyl)thiophene-2-carboxylic acid, ACETATE ION, PTPN2, ... | | Authors: | Jain, R, Longenecker, K, Qiu, W. | | Deposit date: | 2023-08-29 | | Release date: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Mechanistic insights into a heterobifunctional degrader-induced PTPN2/N1 complex.
Commun Chem, 7, 2024
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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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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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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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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: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (3.05 Å) | | Cite: | pH-tunable membrane-active polymers, NCMNP2a- x , and their potential membrane protein applications.
Chem Sci, 14, 2023
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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: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | pH-tunable membrane-active polymers, NCMNP2a- x , and their potential membrane protein applications.
Chem Sci, 14, 2023
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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: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (3.51 Å) | | Cite: | pH-tunable membrane-active polymers, NCMNP2a- x , and their potential membrane protein applications.
Chem Sci, 14, 2023
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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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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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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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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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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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2QU8
 | | Crystal structure of putative nucleolar GTP-binding protein 1 PFF0625w from Plasmodium falciparum | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Putative nucleolar GTP-binding protein 1 | | Authors: | Wernimont, A.K, Lew, J, Lin, Y.H, Kozieradzki, I, Zhao, Y, Ravichandran, M, Shapiro, M, Bochkarev, A, Edwards, A.M, Arrowsmith, C.H, Weigelt, J, Sundstrom, M, Hui, R, Qiu, W, Sukumar, D, Hassanali, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2007-08-03 | | Release date: | 2007-08-28 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Crystal structure of putative nucleolar GTP-binding protein 1 PFF0625w from Plasmodium falciparum.
To be Published
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9BHK
 | | MerTK in complex with small molecule inhibitor 6-{1-[6-(3-hydroxy-3-methylbutoxy)-1,3-benzoxazol-2-yl]azetidin-3-yl}-3-[(1-methyl-1H-pyrazol-4-yl)amino]pyrazine-2-carboxamide | | Descriptor: | 6-{1-[6-(3-hydroxy-3-methylbutoxy)-1,3-benzoxazol-2-yl]azetidin-3-yl}-3-[(1-methyl-1H-pyrazol-4-yl)amino]pyrazine-2-carboxamide, CHLORIDE ION, Tyrosine-protein kinase Mer | | Authors: | Jakob, C.G, Gurbani, D, Qiu, W. | | Deposit date: | 2024-04-20 | | Release date: | 2024-10-09 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.106 Å) | | Cite: | Discovery of Potent Azetidine-Benzoxazole MerTK Inhibitors with In Vivo Target Engagement.
J.Med.Chem., 67, 2024
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