9B9O
 
 | | Crystal structure of FlcD from Pseudomonas aeruginosa bond to iron(II) and substrate | | 分子名称: | (2R)-2-{[(2Z)-2-(hydroxyimino)ethyl]sulfanyl}butanedioic acid, FE (II) ION, Pyrroloquinoline quinone (Coenzyme PQQ) biosynthesis protein C | | 著者 | Walker, M.E, Grove, T.L, Li, B, Redinbo, M.R. | | 登録日 | 2024-04-02 | | 公開日 | 2024-07-31 | | 最終更新日 | 2024-09-18 | | 実験手法 | X-RAY DIFFRACTION (2.16 Å) | | 主引用文献 | Structural Basis for Methine Excision by a Heme Oxygenase-like Enzyme.
Acs Cent.Sci., 10, 2024
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9BBB
 | | Human CYP3A4 bound to an inhibitor | | 分子名称: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, cobicistat | | 著者 | Sevrioukova, I.F. | | 登録日 | 2024-04-05 | | 公開日 | 2024-07-03 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Interaction of CYP3A4 with the inhibitor cobicistat: Structural and mechanistic insights and comparison with ritonavir
to be published
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9BBE
 | | Co-crystal structure of human DDB1 bound to fragment UB028668 | | 分子名称: | 5-(4-methoxyphenyl)-3-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole, DNA damage-binding protein 1, L(+)-TARTARIC ACID, ... | | 著者 | Zeng, H, Dong, A, Frommlet, A, Seitova, A, Loppnau, P, Ackloo, S, Arrowsmith, C.H, Edwards, A.M, Halabelian, L, Structural Genomics Consortium (SGC) | | 登録日 | 2024-04-05 | | 公開日 | 2024-06-12 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Co-crystal structure of human DDB1 bound to fragment UB028668
To be published
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9BBG
 | | Co-crystal structure of human DDB1 bound to fragment UB028671 | | 分子名称: | 1,2-ETHANEDIOL, 1H-indol-6-amine, DNA damage-binding protein 1, ... | | 著者 | Zeng, H, Dong, A, Frommlet, A, Seitova, A, Loppnau, P, Ackloo, S, Arrowsmith, C.H, Edwards, A.M, Halabelian, L, Structural Genomics Consortium (SGC) | | 登録日 | 2024-04-05 | | 公開日 | 2024-06-12 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Co-crystal structure of human DDB1 bound to fragment UB028671
To be published
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9BBI
 | | Co-crystal structure of human DDB1 bound to fragment UB028669 | | 分子名称: | 3-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline, DNA damage-binding protein 1, L(+)-TARTARIC ACID, ... | | 著者 | Zeng, H, Dong, A, Frommlet, A, Seitova, A, Loppnau, P, Ackloo, S, Arrowsmith, C.H, Edwards, A.M, Halabelian, L, Structural Genomics Consortium (SGC) | | 登録日 | 2024-04-05 | | 公開日 | 2024-06-12 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Co-crystal structure of human DDB1 bound to fragment UB028669
To be published
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9BC2
 | | Transglutaminase 2 - Open State | | 分子名称: | CHLORIDE ION, HB-225 (gluten peptidomimetic TG2 inhibitor), Protein-glutamine gamma-glutamyltransferase 2, ... | | 著者 | Mathews, I.I, Sewa, A, Khosla, C. | | 登録日 | 2024-04-07 | | 公開日 | 2024-07-03 | | 最終更新日 | 2024-07-17 | | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | | 主引用文献 | Structural and mechanistic analysis of Ca 2+ -dependent regulation of transglutaminase 2 activity using a Ca 2+ -bound intermediate state.
Proc.Natl.Acad.Sci.USA, 121, 2024
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9BC3
 | | Transglutaminase 2 - Alternate state | | 分子名称: | CALCIUM ION, HB-225 (gluten peptidomimetic TG2 inhibitor), Protein-glutamine gamma-glutamyltransferase 2 | | 著者 | Mathews, I.I, Sewa, A.S, Khosla, C. | | 登録日 | 2024-04-07 | | 公開日 | 2024-07-03 | | 最終更新日 | 2024-07-17 | | 実験手法 | X-RAY DIFFRACTION (2.52 Å) | | 主引用文献 | Structural and mechanistic analysis of Ca 2+ -dependent regulation of transglutaminase 2 activity using a Ca 2+ -bound intermediate state.
Proc.Natl.Acad.Sci.USA, 121, 2024
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9BC4
 | | Transglutaminase 2 - Intermediate State | | 分子名称: | CALCIUM ION, GLYCEROL, HB-225 (gluten peptidomimetic TG2 inhibitor), ... | | 著者 | Sewa, A.S, Mathews, I.I, Khosla, C. | | 登録日 | 2024-04-07 | | 公開日 | 2024-07-03 | | 最終更新日 | 2024-07-17 | | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | | 主引用文献 | Structural and mechanistic analysis of Ca 2+ -dependent regulation of transglutaminase 2 activity using a Ca 2+ -bound intermediate state.
Proc.Natl.Acad.Sci.USA, 121, 2024
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9BCB
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9BCG
 | | Myeloid cell leukemia-1 (Mcl-1) complexed with compound | | 分子名称: | 7-[(4R,5S,6P)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2(1H)-yl]-4,5-dimethoxy-1-methyl-1H-indole-2-carboxylic acid, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | | 著者 | Zhao, B, Fesik, S.W. | | 登録日 | 2024-04-09 | | 公開日 | 2024-08-07 | | 最終更新日 | 2024-09-11 | | 実験手法 | X-RAY DIFFRACTION (1.898 Å) | | 主引用文献 | Discovery of a Myeloid Cell Leukemia 1 (Mcl-1) Inhibitor That Demonstrates Potent In Vivo Activities in Mouse Models of Hematological and Solid Tumors.
J.Med.Chem., 67, 2024
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9BD2
 | | MAGE-A3 MHD crystal soaked with KL861 | | 分子名称: | (furan-2-yl)[4-({(5P)-5-(1H-indazol-4-yl)-2-[3-(morpholin-4-yl)propoxy]phenyl}methyl)piperazin-1-yl]methanone, Melanoma-associated antigen 3 | | 著者 | Butrin, A, Krone, M.W, Li, K, Bond, M.J, Linhares, B.M, Crews, C. | | 登録日 | 2024-04-10 | | 公開日 | 2024-09-18 | | 最終更新日 | 2024-09-25 | | 実験手法 | X-RAY DIFFRACTION (2.24 Å) | | 主引用文献 | Development of Ligands and Degraders Targeting MAGE-A3.
J.Am.Chem.Soc., 146, 2024
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9BDL
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9BDN
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9BDP
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9BEI
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9BEW
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9BEZ
 | | MID domain of human Argo2 bound to RNA | | 分子名称: | Protein argonaute-2, [(3~{S},4~{R},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-oxidanyl-oxolan-3-yl] [oxidanyl(phosphonooxy)phosphoryl] hydrogen phosphate | | 著者 | Harp, J.M, Egli, M. | | 登録日 | 2024-04-16 | | 公開日 | 2024-07-10 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Structure and Stability of Ago2 MID-Nucleotide Complexes: All-in-One (Drop) His 6 -SUMO Tag Removal, Nucleotide Binding, and Crystal Growth.
Curr Protoc, 4, 2024
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9BFB
 | | Crystal structure of BRAF kinase domain with PF-07284890 | | 分子名称: | DI(HYDROXYETHYL)ETHER, GLYCEROL, N-{2-chloro-3-[(3,5-dimethyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]-4-fluorophenyl}-3-fluoropropane-1-sulfonamide, ... | | 著者 | Mou, T.-C. | | 登録日 | 2024-04-17 | | 公開日 | 2024-08-14 | | 実験手法 | X-RAY DIFFRACTION (1.92 Å) | | 主引用文献 | Identification of the Clinical Candidate PF-07284890 ( ARRY-461 ), a Highly Potent and Brain Penetrant BRAF Inhibitor for the Treatment of Cancer.
J.Med.Chem., 67, 2024
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9BFD
 | | Tyrocidine synthetase modules 1 and 2 crosslinked in the condensation state, complex A | | 分子名称: | (7S,10aR)-1-methyl-4-{4-[(5R)-1,1,5-trihydroxy-4,4-dimethyl-1,6,11-trioxo-2-oxa-7,10-diaza-1lambda~5~-phosphadodecan-12-yl]phenyl}-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-7-yl [2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]carbamate, 5'-O-[(R)-hydroxy{[(2S)-pyrrolidin-2-ylcarbonyl]oxy}phosphoryl]adenosine, Tyrocidine synthase 1, ... | | 著者 | Heberlig, G.W, Burkart, M.D. | | 登録日 | 2024-04-17 | | 公開日 | 2024-10-09 | | 実験手法 | ELECTRON MICROSCOPY (2.97 Å) | | 主引用文献 | Crosslinking Reveals the Molecular Details of Intermodular Condensation and Epimerization in Nonribosomal Peptide Biosynthesis
To Be Published
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9BFE
 | | Tyrocidine synthetase modules 1 and 2 crosslinked in the condensation state, complex B | | 分子名称: | (7S,10aR)-1-methyl-4-{4-[(5R)-1,1,5-trihydroxy-4,4-dimethyl-1,6,11-trioxo-2-oxa-7,10-diaza-1lambda~5~-phosphadodecan-12-yl]phenyl}-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-7-yl [2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]carbamate, ADENOSINE MONOPHOSPHATE, Tyrocidine synthase 1, ... | | 著者 | Heberlig, G.W, Burkart, M.D. | | 登録日 | 2024-04-17 | | 公開日 | 2024-10-09 | | 実験手法 | ELECTRON MICROSCOPY (3.23 Å) | | 主引用文献 | Crosslinking Reveals the Molecular Details of Intermodular Condensation and Epimerization in Nonribosomal Peptide Biosynthesis
To Be Published
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9BFF
 | | Tyrocidine synthetase modules 1 and 2 crosslinked in the condensation state, complex C | | 分子名称: | (7S,10aR)-1-methyl-4-{4-[(5R)-1,1,5-trihydroxy-4,4-dimethyl-1,6,10,15-tetraoxo-2-oxa-7,11,14-triaza-1lambda~5~-phosphahexadecan-16-yl]phenyl}-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-7-yl [(5R)-1,1,5-trihydroxy-4,4-dimethyl-1,6,10-trioxo-2-oxa-7,11-diaza-1lambda~5~-phosphatridecan-13-yl]carbamate (non-preferred name), Tyrocidine synthase 1, Tyrocidine synthase 2 | | 著者 | Heberlig, G.W, Burkart, M.D. | | 登録日 | 2024-04-17 | | 公開日 | 2024-10-09 | | 実験手法 | ELECTRON MICROSCOPY (3.31 Å) | | 主引用文献 | Crosslinking Reveals the Molecular Details of Intermodular Condensation and Epimerization in Nonribosomal Peptide Biosynthesis
To Be Published
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9BFH
 | | Cryo-EM co-structure of AcrB with the CU032 efflux pump inhibitor | | 分子名称: | (2S)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3,4-dichlorophenoxy)propan-2-ol, Multidrug efflux pump subunit AcrB | | 著者 | Su, C.C. | | 登録日 | 2024-04-17 | | 公開日 | 2024-05-08 | | 実験手法 | ELECTRON MICROSCOPY (2.62 Å) | | 主引用文献 | Bacterial efflux pump modulators prevent bacterial growth in macrophages and under broth conditions that mimic the host environment.
mBio, 14, 2023
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9BFM
 | | Cryo-EM co-structure of AcrB with the EPM35 efflux pump inhibitor | | 分子名称: | (2S)-1-(3,4-dichlorophenoxy)-3-(4-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}piperidin-1-yl)propan-2-ol, Multidrug efflux pump subunit AcrB | | 著者 | Su, C.C. | | 登録日 | 2024-04-18 | | 公開日 | 2024-05-08 | | 実験手法 | ELECTRON MICROSCOPY (2.71 Å) | | 主引用文献 | Bacterial efflux pump modulators prevent bacterial growth in macrophages and under broth conditions that mimic the host environment.
mBio, 14, 2023
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9BFN
 | | Cryo-EM co-structure of AcrB with the CU232 efflux pump inhibitor | | 分子名称: | (2R)-1-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenoxy]propan-2-ol, 1,2-Distearoyl-sn-glycerophosphoethanolamine, Multidrug efflux pump subunit AcrB | | 著者 | Su, C.C. | | 登録日 | 2024-04-18 | | 公開日 | 2024-05-08 | | 実験手法 | ELECTRON MICROSCOPY (2.71 Å) | | 主引用文献 | Bacterial efflux pump modulators prevent bacterial growth in macrophages and under broth conditions that mimic the host environment.
mBio, 14, 2023
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9BFT
 | | Cryo-EM co-structure of AcrB with CU244 | | 分子名称: | (2S)-1-{[(1R,5R)-3-azabicyclo[3.1.0]hexan-6-yl]amino}-3-(3,5-dichlorophenoxy)propan-2-ol, 1,2-Distearoyl-sn-glycerophosphoethanolamine, Multidrug efflux pump subunit AcrB | | 著者 | Su, C.C. | | 登録日 | 2024-04-18 | | 公開日 | 2024-05-08 | | 実験手法 | ELECTRON MICROSCOPY (2.44 Å) | | 主引用文献 | Bacterial efflux pump modulators prevent bacterial growth in macrophages and under broth conditions that mimic the host environment.
mBio, 14, 2023
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