4ZEG
 
 | | Crystal structure of TTK kinase domain in complex with a pyrazolopyrimidine inhibitor | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Dual specificity protein kinase TTK, ... | | Authors: | Qiu, W, Plotnikova, O, Feher, M, Awrey, D.E, Battaile, K, Chirgadze, N.Y. | | Deposit date: | 2015-04-20 | | Release date: | 2016-04-27 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Crystal structure of TTK kinase domain in complex with a pyrazolopyrimidine inhibitor.
To Be Published
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1XF0
 | | Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 (AKR1C3) complexed with delta4-androstene-3,17-dione and NADP | | Descriptor: | 4-ANDROSTENE-3-17-DIONE, ACETATE ION, Aldo-keto reductase family 1 member C3, ... | | Authors: | Qiu, W, Zhou, M, Labrie, F, Lin, S.-X. | | Deposit date: | 2004-09-13 | | Release date: | 2004-10-26 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structures of the multispecific 17beta-hydroxysteroid dehydrogenase type 5: critical androgen regulation in human peripheral tissues
Mol.Endocrinol., 18, 2004
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3B7P
 | | Crystal structure of spermidine synthase from Plasmodium falciparum in complex with spermine | | Descriptor: | 5'-DEOXY-5'-METHYLTHIOADENOSINE, SPERMINE, Spermidine synthase | | Authors: | Qiu, W, Dong, A, Ren, H, Wu, H, Zhao, Y, Schapira, M, Wasney, G, Vedadi, M, Lew, J, Kozieradzki, I, Edwards, A.M, Arrowsmith, C.H, Weigelt, J, Sundstrom, M, Plotnikov, A.N, Bochkarev, A, Hui, R, Structural Genomics Consortium (SGC) | | Deposit date: | 2007-10-31 | | Release date: | 2007-11-20 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of spermidine synthase from Plasmodium falciparum in complex with spermine.
To be Published
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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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4TK5
 | | Crystal Structure of human Tankyrase 2 in complex with EB47. | | Descriptor: | 2-[4-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]carbonylpiperazin-1-yl]-N-(1-oxidanylidene-2,3-dihydroisoindol-4-yl)ethanamide, 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 (2.02 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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4TJY
 | | Crystal Structure of human Tankyrase 2 in complex with ABT-888. | | Descriptor: | 2-[(2S)-2-methylpyrrolidin-2-yl]-1H-benzimidazole-7-carboxamide, 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 (1.9 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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4TKI
 | | Crystal Structure of human Tankyrase 2 in complex with BSI-201. | | Descriptor: | 4-iodo-3-nitrobenzamide, ISOPROPYL ALCOHOL, 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: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.15 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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4TJU
 | | Crystal Structure of human Tankyrase 2 in complex with 3,4-CPQ-5-C. | | Descriptor: | 3-(4-CHLOROPHENYL)QUINOXALINE-5-CARBOXAMIDE, 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 (1.57 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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4TKF
 | | Crystal Structure of human Tankyrase 2 in complex with IWR-1. | | Descriptor: | 3-aminobenzamide, 4-[(3aR,4R,7S,7aS)-1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl]-N-(quinolin-8-yl)benzamide, 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: | 2014-11-05 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.6 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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4TK0
 | | Crystal Structure of human Tankyrase 2 in complex with DPQ. | | Descriptor: | 5-[4-(piperidin-1-yl)butoxy]-3,4-dihydroisoquinolin-1(2H)-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: | 2014-11-05 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.65 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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3L19
 | | Crystal structure of calcium binding domain of CpCDPK3, cgd5_820 | | Descriptor: | CALCIUM ION, Calcium/calmodulin dependent protein kinase with a kinase domain and 4 calmodulin like EF hands, GLYCEROL, ... | | Authors: | Qiu, W, Hutchinson, A, Wernimont, A, Walker, J.R, Sullivan, H, Lin, Y.-H, Mackenzie, F, Kozieradzki, I, Cossar, D, Schapira, M, Senisterra, G, Vedadi, M, Arrowsmith, C.H, Bountra, C, Weigelt, J, Edwards, A.M, Bochkarev, A, Hui, R, Amani, M, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-12-11 | | Release date: | 2009-12-22 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Crystal structure of calcium binding domain of CpCDPK3, cgd5_820
To be Published
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3LIJ
 | | Crystal structure of full length CpCDPK3 (cgd5_820) in complex with Ca2+ and AMPPNP | | Descriptor: | CALCIUM ION, Calcium/calmodulin dependent protein kinase with a kinase domain and 4 calmodulin like EF hands, MAGNESIUM ION, ... | | Authors: | Qiu, W, Hutchinson, A, Wernimont, A, Walker, J.R, Sullivan, H, Lin, Y.-H, Mackenzie, F, Kozieradzki, I, Cossar, D, Schapira, M, Senisterra, G, Vedadi, M, Arrowsmith, C.H, Bountra, C, Weigelt, J, Edwards, A.M, Bochkarev, A, Hui, R, Amani, M, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-01-25 | | Release date: | 2010-02-02 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of full length CpCDPK3 (cgd5_820) in complex with Ca2+ and AMPPNP
To be Published
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3MES
 | | Crystal structure of choline kinase from Cryptosporidium parvum Iowa II, cgd3_2030 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Choline kinase, DECAMETHONIUM ION, ... | | Authors: | Qiu, W, Wernimont, A, Hills, T, Lew, J, Artz, J.D, Xiao, T, Allali-Hassani, A, Vedadi, M, Kozieradzki, I, Cossar, D, Bountra, C, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Hui, R, Ma, D, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-03-31 | | Release date: | 2010-04-07 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Crystal structure of choline kinase from Cryptosporidium parvum Iowa II, cgd3_2030
TO BE PUBLISHED
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3NA8
 | | Crystal Structure of a putative dihydrodipicolinate synthetase from Pseudomonas aeruginosa | | Descriptor: | D-MALATE, MAGNESIUM ION, putative dihydrodipicolinate synthetase | | Authors: | Qiu, W, Lam, R, Romanov, V, Jones, K, Pai, E.F, Chirgadze, N.Y. | | Deposit date: | 2010-06-01 | | Release date: | 2011-06-01 | | Last modified: | 2012-02-15 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Crystal Structure of a putative dihydrodipicolinate synthetase from Pseudomonas aeruginosa
To be Published
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3NTV
 | | Crystal structure of a putative caffeoyl-CoA O-methyltransferase from Staphylococcus aureus | | Descriptor: | MW1564 protein, SULFATE ION | | Authors: | Qiu, W, Lam, R, Romanov, V, Jones, K, Pai, E.F, Chirgadze, N.Y. | | Deposit date: | 2010-07-05 | | Release date: | 2011-07-06 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Crystal structure of a putative caffeoyl-CoA O-methyltransferase from Staphylococcus aureus
TO BE PUBLISHED
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4JXF
 | | Crystal Structure of PLK4 Kinase with an inhibitor: 400631 ((1R,2S)-2-{3-[(E)-2-{4-[(DIMETHYLAMINO)METHYL]PHENYL}ETHENYL]-2H-INDAZOL-6-YL}-5'-METHOXYSPIRO[CYCLOPROPANE-1,3'-INDOL]-2'(1'H)-ONE) | | Descriptor: | (1R,2S)-2-{3-[(E)-2-{4-[(dimethylamino)methyl]phenyl}ethenyl]-2H-indazol-6-yl}-5'-methoxyspiro[cyclopropane-1,3'-indol]-2'(1'H)-one, 1,2-ETHANEDIOL, Serine/threonine-protein kinase PLK4 | | Authors: | Qiu, W, Plotnikova, O, Feher, M, Awrey, D.E, Chirgadze, N.Y. | | Deposit date: | 2013-03-28 | | Release date: | 2014-04-02 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal Structure of PLK4 Kinase with an inhibitor: 400631
To be Published
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4JT3
 | | Crystal Structure of TTK kinase domain with an inhibitor: 400740 | | Descriptor: | 1,2-ETHANEDIOL, 2-phenyl-N-[3-(3-sulfamoylphenyl)-2H-indazol-5-yl]acetamide, Dual specificity protein kinase TTK, ... | | Authors: | Qiu, W, Harris-Brandts, M, Feher, M, Awrey, D.E, Chirgadze, N.Y. | | Deposit date: | 2013-03-22 | | Release date: | 2014-03-26 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal Structure of TTK kinase domain with an inhibitor: 400740
To be Published
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4JS8
 | | Crystal structure of TTK kinase domain with an inhibitor: 401348 | | Descriptor: | 4-(cyclohexylmethoxy)-3-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-2H-indazole, DI(HYDROXYETHYL)ETHER, Dual specificity protein kinase TTK, ... | | Authors: | Qiu, W, Plotnikov, A.N, Plotnikova, O, Feher, M, Awrey, D.E, Chirgadze, N.Y. | | Deposit date: | 2013-03-22 | | Release date: | 2014-03-26 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Crystal structure of TTK kinase domain with an inhibitor: 401348
To be Published
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3IWE
 | | Crystal Structure of human type-I N-myristoyltransferase with bound myristoyl-CoA and inhibitor DDD85646 | | Descriptor: | 2,6-dichloro-4-(2-piperazin-1-ylpyridin-4-yl)-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide, Glycylpeptide N-tetradecanoyltransferase 1, TETRADECANOYL-COA | | Authors: | Qiu, W, Hutchinson, A, Wernimont, A, Lin, Y.-H, Kania, A, Ravichandran, M, Kozieradzki, I, Cossar, D, Schapira, M, Arrowsmith, C.H, Bountra, C, Weigelt, J, Edwards, A.M, Wyatt, P.G, Ferguson, M.A.J, Frearson, J.A, Brand, S.Y, Robinson, D.A, Bochkarev, A, Hui, R, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-09-02 | | Release date: | 2009-09-15 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Crystal Structure of human type-I N-myristoyltransferase with bound myristoyl-CoA and inhibitor DDD85646
To be Published
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3IU1
 | | Crystal Structure of human type-I N-myristoyltransferase with bound myristoyl-CoA | | Descriptor: | Glycylpeptide N-tetradecanoyltransferase 1, TETRADECANOYL-COA | | Authors: | Qiu, W, Hutchinson, A, Wernimont, A, Lin, Y.-H, Kania, A, Ravichandran, M, Kozieradzki, I, Cossar, D, Schapira, M, Arrowsmith, C.H, Bountra, C, Weigelt, J, Edwards, A.M, Wyatt, P.G, Ferguson, M.A.J, Frearson, J.A, Brand, S.Y, Robinson, D.A, Bochkarev, A, Hui, R, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-08-29 | | Release date: | 2009-09-15 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Crystal Structure of human type-I N-myristoyltransferase with bound myristoyl-CoA
To be Published
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3I3G
 | | Crystal Structure of Trypanosoma brucei N-acetyltransferase (Tb11.01.2886) at 1.86A | | Descriptor: | N-acetyltransferase | | Authors: | Qiu, W, Wernimont, A.K, Marino, K, Zhang, A.Z, Ma, D, Lin, Y.H, Mackenzie, F, Kozieradzki, I, Cossar, D, Zhao, Y, Schapira, M, Bochkarev, A, Arrowsmith, C.H, Bountra, C, Weigelt, J, Edwards, A.M, J Ferguson, M.A, Hui, R, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-06-30 | | Release date: | 2009-08-11 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Crystal Structure Trypanosoma brucei N-acetyltransferase (Tb11.01.2886) at 1.86A
To be Published
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3IU2
 | | Crystal Structure of human type-I N-myristoyltransferase with bound myristoyl-CoA and inhibitor DDD90096 | | Descriptor: | (2R)-2-{4-hydroxy-5-methoxy-2-[3-(4-methylpiperazin-1-yl)propyl]phenyl}-3-pyridin-3-yl-1,3-thiazolidin-4-one, Glycylpeptide N-tetradecanoyltransferase 1, TETRADECANOYL-COA | | Authors: | Qiu, W, Hutchinson, A, Wernimont, A, Lin, Y.-H, Kania, A, Ravichandran, M, Kozieradzki, I, Cossar, D, Schapira, M, Arrowsmith, C.H, Bountra, C, Weigelt, J, Edwards, A.M, Wyatt, P.G, Ferguson, M.A.J, Frearson, J.A, Brand, S.Y, Robinson, D.A, Bochkarev, A, Hui, R, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-08-29 | | Release date: | 2009-09-15 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Crystal Structure of human type-I N-myristoyltransferase with bound myristoyl-CoA and inhibitor DDD90096
To be Published
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1I5R
 | | TYPE 1 17-BETA HYDROXYSTEROID DEHYDROGENASE EM1745 COMPLEX | | Descriptor: | GLYCEROL, O5'-[9-(3,17B-DIHYDROXY-1,3,5(10)-ESTRATRIEN-16B-YL)-NONANOYL]ADENOSINE, TYPE 1 17 BETA-HYDROXYSTEROID DEHYDROGENASE | | Authors: | Qiu, W, Campbell, R.L, Boivin, P, Poirier, D, Lin, S.-X. | | Deposit date: | 2001-02-28 | | Release date: | 2003-03-11 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A concerted, rational design of type 1 17beta-hydroxysteroid dehydrogenase inhibitors:
estradiol-adenosine hybrids with high affinity
FASEB J., 16, 2002
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3JTK
 | | Crystal Structure of human type-I N-myristoyltransferase with bound myristoyl-CoA and inhibitor DDD90055 | | Descriptor: | (2R)-3-benzyl-2-(2-bromo-4-hydroxy-5-methoxyphenyl)-1,3-thiazolidin-4-one, Glycylpeptide N-tetradecanoyltransferase 1, TETRADECANOYL-COA | | Authors: | Qiu, W, Hutchinson, A, Wernimont, A, Lin, Y.-H, Kania, A, Ravichandran, M, Kozieradzki, I, Cossar, D, Schapira, M, Arrowsmith, C.H, Bountra, C, Weigelt, J, Edwards, A.M, Wyatt, P.G, Ferguson, M.A.J, Frearson, J.A, Brand, S.Y, Robinson, D.A, Bochkarev, A, Hui, R, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-09-12 | | Release date: | 2009-09-22 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Crystal Structure of human type-I N-myristoyltransferase with bound myristoyl-CoA and inhibitor DDD90055
To be Published
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