4YB0
 
 | | 3',3'-cGAMP riboswitch bound 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), GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Ren, A.M, Patel, D.J, Rajashankar, R.K. | | Deposit date: | 2015-02-18 | | Release date: | 2015-04-15 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.121 Å) | | Cite: | Structural Basis for Molecular Discrimination by a 3',3'-cGAMP Sensing Riboswitch.
Cell Rep, 11, 2015
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7BVC
 | | Cryo-EM structure of Mycobacterium smegmatis arabinosyltransferase EmbA-EmbB-AcpM2 in complex with ethambutol | | Descriptor: | 4'-PHOSPHOPANTETHEINE, CALCIUM ION, CARDIOLIPIN, ... | | Authors: | Zhang, L, Zhao, Y, Gao, Y, Wang, Q, Li, J, Besra, G.S, Rao, Z. | | Deposit date: | 2020-04-10 | | Release date: | 2020-04-29 | | Last modified: | 2020-07-01 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Structures of cell wall arabinosyltransferases with the anti-tuberculosis drug ethambutol.
Science, 368, 2020
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7BVG
 | | Cryo-EM structure of Mycobacterium smegmatis arabinosyltransferase EmbA-EmbB-AcpM2 in complex with di-arabinose. | | Descriptor: | 4'-PHOSPHOPANTETHEINE, CALCIUM ION, CARDIOLIPIN, ... | | Authors: | Zhang, L, Zhao, Y, Gao, Y, Wang, Q, Li, J, Besra, G.S, Rao, Z. | | Deposit date: | 2020-04-10 | | Release date: | 2020-04-29 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Structures of cell wall arabinosyltransferases with the anti-tuberculosis drug ethambutol.
Science, 368, 2020
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7NSG
 | | Structure of human excitatory amino acid transporter 3 (EAAT3) in complex with HIP-B | | Descriptor: | (+)-3-Hydroxy-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d]isoxazole-6-carboxylic acid, (-)-3-Hydroxy-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d]isoxazole-6-carboxylic acid, 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, ... | | Authors: | Baronina, A, Pike, A.C.W, Yu, X, Dong, Y.Y, Shintre, C.A, Tessitore, A, Chu, A, Rotty, B, Venkaya, S, Mukhopadhyay, S.M.M, Borkowska, O, Chalk, R, Shrestha, L, Burgess-Brown, N.A, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Han, S, Carpenter, E.P, Structural Genomics Consortium (SGC) | | Deposit date: | 2021-03-05 | | Release date: | 2022-03-16 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (3.34 Å) | | Cite: | Structure of human excitatory amino acid transporter 3 (EAAT3) in complex with HIP-B
TO BE PUBLISHED
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7NWV
 | | Structure of recombinant human beta-glucocerebrosidase in complex with BODIPY Tagged Cyclophellitol activity based probe | | Descriptor: | (1~{S},2~{R},3~{R},4~{S},5~{S})-4-[[4-[4-[2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-8-yl]butyl]-1,2,3-triazol-1-yl]methyl]cyclohexane-1,2,3,5-tetrol, 1,2-ETHANEDIOL, 1-deoxy-alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Rowland, R.J, Davies, G.J. | | Deposit date: | 2021-03-17 | | Release date: | 2022-03-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Fluorescence polarisation activity-based protein profiling for the identification of deoxynojirimycin-type inhibitors selective for lysosomal retaining alpha- and beta-glucosidases.
Chem Sci, 14, 2023
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7WUW
 | | Crystal structure of AziU3/U2 from Streptomyces sahachiroi | | Descriptor: | AziU2, AziU3, MAGNESIUM ION, ... | | Authors: | Kurosawa, S, Yoshida, A, Tomita, T, Nishiyama, M. | | Deposit date: | 2022-02-09 | | Release date: | 2022-09-07 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Molecular Basis for Enzymatic Aziridine Formation via Sulfate Elimination.
J.Am.Chem.Soc., 144, 2022
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4Y9P
 | | PA3825-EAL Ca-CdG Structure | | 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, PA3825-EAL | | Authors: | Bellini, D, Horrell, S, Wagner, A, Strange, R, Walsh, M.A. | | Deposit date: | 2015-02-17 | | Release date: | 2016-03-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | MucR and PA3825 EAL-phosphodiesterase domains from Pseudomonas aeruginosa suggest roles for three metals in the active site
To Be Published
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4YAZ
 | | 3',3'-cGAMP riboswitch bound with 3',3'-cGAMP | | Descriptor: | 2-amino-9-[(2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-9-(6-amino-9H-purin-9-yl)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecin-2-yl]-1,9-dihydro-6H-purin-6-one, MAGNESIUM ION, POTASSIUM ION, ... | | Authors: | Ren, A.M, Patel, D.J, Rajashankar, R.K. | | Deposit date: | 2015-02-18 | | Release date: | 2015-04-15 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural Basis for Molecular Discrimination by a 3',3'-cGAMP Sensing Riboswitch.
Cell Rep, 11, 2015
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4YP1
 | | Misting with CDA | | Descriptor: | (2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-2,9-bis(6-amino-9H-purin-9-yl)octahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8 ]tetraoxadiphosphacyclododecine-3,5,10,12-tetrol 5,12-dioxide, Stimulator of interferon genes protein | | Authors: | Chin, K.H, Chen, C.K, Tu, Z.I, Chou, S.H. | | Deposit date: | 2015-03-12 | | Release date: | 2015-10-07 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Structural Insights into the Distinct Binding Mode of Cyclic Di-AMP with SaCpaA_RCK.
Biochemistry, 54, 2015
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5M1E
 | | Crystal structure of N-terminally tagged UbiD from E. coli reconstituted with prFMN cofactor | | Descriptor: | (16~{R})-11,12,14,14-tetramethyl-3,5-bis(oxidanylidene)-8-[(2~{S},3~{S},4~{R})-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl]-1,4,6,8-tetrazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-2(7),9(17),10,12-tetraene-16-sulfonic acid, 3-octaprenyl-4-hydroxybenzoate carboxy-lyase, MANGANESE (II) ION, ... | | Authors: | Marshall, S.A, Leys, D. | | Deposit date: | 2016-10-07 | | Release date: | 2017-01-11 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | Oxidative Maturation and Structural Characterization of Prenylated FMN Binding by UbiD, a Decarboxylase Involved in Bacterial Ubiquinone Biosynthesis.
J. Biol. Chem., 292, 2017
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8TSO
 | | KDL bound, nucleotide-free MsbA in open, outward-facing conformation | | Descriptor: | (2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-[(2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-carboxy-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-[[(3~{R})-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-3-oxidanyl-5-[[(3~{R})-3-oxidanyltetradecanoyl]amino]-4-[(3~{R})-3-oxidanyltetradecanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-3-phosphonooxy-4-[(3~{R})-3-tetradecanoyloxytetradecanoyl]oxy-oxan-2-yl]methoxy]-5-oxidanyl-oxan-4-yl]oxy-4,5-bis(oxidanyl)oxane-2-carboxylic acid, ATP-binding transport protein MsbA, PENTAETHYLENE GLYCOL MONODECYL ETHER | | Authors: | Yang, B, Zhang, T, Lyu, J, Laganowsky, A.D, Zhao, M. | | Deposit date: | 2023-08-11 | | Release date: | 2024-06-19 | | Method: | ELECTRON MICROSCOPY (2.68 Å) | | Cite: | Native mass spectrometry captures snapshots of the MsbA transport cycle
To Be Published
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4YB1
 | | 20A Mutant c-di-GMP Vc2 Riboswitch bound with 3',3'-cGAMP | | Descriptor: | 2-amino-9-[(2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-9-(6-amino-9H-purin-9-yl)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecin-2-yl]-1,9-dihydro-6H-purin-6-one, MAGNESIUM ION, RNA (91-MER), ... | | Authors: | Ren, A.M, Patel, D.J, Rajashankar, R.K. | | Deposit date: | 2015-02-18 | | Release date: | 2015-04-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.081 Å) | | Cite: | Structural Basis for Molecular Discrimination by a 3',3'-cGAMP Sensing Riboswitch.
Cell Rep, 11, 2015
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4YS2
 | | RCK domain with CDA | | Descriptor: | (2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-2,9-bis(6-amino-9H-purin-9-yl)octahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-3,5,10,12-tetrol 5,12-dioxide, Na+/H+ antiporter-like protein | | Authors: | Chin, K.H, Chou, S.H. | | Deposit date: | 2015-03-16 | | Release date: | 2016-04-27 | | Last modified: | 2020-02-05 | | Method: | X-RAY DIFFRACTION (1.968 Å) | | Cite: | RCK domain with CDA
To Be Published
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4Z2L
 | | Serratia marcescens Chitinase B complexed with macrolide inhibitor 33 | | Descriptor: | (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,10,12,13-tetrahydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-6-(prop-2-yn-1-yloxy)oxacyclotetradecan-4-yl {3-[N'-(methylcarbamoyl)carbamimidamido]propyl}carbamate, CHLORIDE ION, Chitinase B, ... | | Authors: | Maita, N, Sugawara, A, Sunazuka, T. | | Deposit date: | 2015-03-30 | | Release date: | 2015-07-01 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Creation of Customized Bioactivity within a 14-Membered Macrolide Scaffold: Design, Synthesis, and Biological Evaluation Using a Family-18 Chitinase
J.Med.Chem., 58, 2015
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3K6B
 | | X-ray crystal structure of the E2 domain of APL-1 from C. elegans, in complex with sucrose octasulfate (SOS) | | Descriptor: | 2,3,4,6-tetra-O-sulfonato-alpha-D-glucopyranose, Beta-amyloid-like protein | | Authors: | Hoopes, J.T, Ha, Y. | | Deposit date: | 2009-10-08 | | Release date: | 2009-11-10 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural characterization of the E2 domain of APL-1, a Caenorhabditis elegans homolog of human amyloid precursor protein, and its heparin binding site
J.Biol.Chem., 285, 2010
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7U3D
 | | Structure of S. venezuelae GlgX-c-di-GMP-acarbose complex (4.6) | | Descriptor: | 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, 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), Glycogen debranching enzyme GlgX | | Authors: | Schumacher, M.A. | | Deposit date: | 2022-02-27 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Allosteric regulation of glycogen breakdown by the second messenger cyclic di-GMP.
Nat Commun, 13, 2022
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7X5G
 | | Nrf2 (A510Y)-MafG heterodimer bound with CsMBE2 | | Descriptor: | DNA (5'-D(*CP*AP*CP*AP*GP*TP*GP*AP*CP*TP*CP*AP*GP*CP*AP*G)-3'), DNA (5'-D(*GP*CP*TP*GP*CP*TP*GP*AP*GP*TP*CP*AP*CP*TP*GP*T)-3'), Nuclear factor erythroid 2-related factor 2, ... | | Authors: | Sengoku, T, Shiina, M, Suzuki, K, Hamada, K, Sato, K, Uchiyama, A, Okada, C, Baba, S, Ohta, T, Motohashi, H, Yamamoto, M, Ogata, K. | | Deposit date: | 2022-03-04 | | Release date: | 2022-11-09 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural basis of transcription regulation by CNC family transcription factor, Nrf2.
Nucleic Acids Res., 50, 2022
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7LO2
 | | S-adenosylmethionine synthetase cocrystallized with CTP | | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, PHOSPHATE ION, ... | | Authors: | Tan, L.L, Jackson, C.J. | | Deposit date: | 2021-02-09 | | Release date: | 2021-03-31 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Substrate Dynamics Contribute to Enzymatic Specificity in Human and Bacterial Methionine Adenosyltransferases.
Jacs Au, 1, 2021
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6H8B
 | | Molybdenum storage protein prepared under in vivo-like conditions and incubated with ATP and molybdate at 303 K | | Descriptor: | 2,2,4-tris(oxidanyl)-1,3-dioxa-2$l^{4},4$l^{3}-dimolybdacyclobutane, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Ermler, U, Poppe, J. | | Deposit date: | 2018-08-02 | | Release date: | 2019-02-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The molybdenum storage protein - A bionanolab for creating experimentally alterable polyoxomolybdate clusters.
J. Inorg. Biochem., 189, 2018
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1U0A
 | | Crystal structure of the engineered beta-1,3-1,4-endoglucanase H(A16-M) in complex with beta-glucan tetrasaccharide | | Descriptor: | Beta-glucanase, CALCIUM ION, ZINC ION, ... | | Authors: | Gaiser, O.J, Piotukh, K, Ponnuswamy, M.N, Planas, A, Borriss, R, Heinemann, U. | | Deposit date: | 2004-07-13 | | Release date: | 2005-09-06 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Structural Basis for the Substrate Specificity of a Bacillus 1,3-1,4-beta-Glucanase
J.Mol.Biol., 357, 2006
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1VM6
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6Z15
 | | Human wtSTING in complex with 3',3'-c-di-AMP | | Descriptor: | (2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-2,9-bis(6-amino-9H-purin-9-yl)octahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8 ]tetraoxadiphosphacyclododecine-3,5,10,12-tetrol 5,12-dioxide, Stimulator of interferon protein | | Authors: | Boura, E, Smola, M. | | Deposit date: | 2020-05-12 | | Release date: | 2021-04-21 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Ligand Strain and Its Conformational Complexity Is a Major Factor in the Binding of Cyclic Dinucleotides to STING Protein.
Angew.Chem.Int.Ed.Engl., 60, 2021
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6O0M
 | | crystal structure of BCL-2 F104L mutation with venetoclax | | Descriptor: | 4-{4-[(4'-chloro-5,5-dimethyl[3,4,5,6-tetrahydro[1,1'-biphenyl]]-2-yl)methyl]piperazin-1-yl}-N-[(3-nitro-4-{[(oxan-4-yl )methyl]amino}phenyl)sulfonyl]-2-[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzamide, Apoptosis regulator Bcl-2,Bcl-2-like protein 1,Apoptosis regulator Bcl-2, DI(HYDROXYETHYL)ETHER | | Authors: | Birkinshaw, R.W, Luo, C.S, Colman, P.M, Czabotar, P.E. | | Deposit date: | 2019-02-16 | | Release date: | 2019-05-22 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structures of BCL-2 in complex with venetoclax reveal the molecular basis of resistance mutations.
Nat Commun, 10, 2019
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5KZ0
 | | Structure of Human Anaplastic Lymphoma Kinase in Complex With 2-[(1R)-1-{[2-amino-5-(1,3-dimethyl-1H-pyrazol-4-yl)pyridin-3-yl]oxy}ethyl]-4-fluoro-N,N-dimethylbenzamide | | Descriptor: | 2-[(1~{R})-1-[2-azanyl-5-(1,3-dimethylpyrazol-4-yl)pyridin-3-yl]oxyethyl]-4-fluoranyl-~{N},~{N}-dimethyl-benzamide, ALK tyrosine kinase receptor | | Authors: | McTigue, M, Deng, Y.L, Liu, W, Brooun, A. | | Deposit date: | 2016-07-22 | | Release date: | 2016-08-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of (10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]-benzoxadiazacyclotetradecine-3-carbonitrile (PF-06463922), a macrocyclic inhibitor of anaplastic lymphoma kinase (ALK) and c-ros oncogene 1 (ROS1) with preclinical brain exposure and broad-spectrum potency against ALK-resistant mutations.
J. Med. Chem., 57, 2014
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6O0K
 | | crystal structure of BCL-2 with venetoclax | | Descriptor: | 4-{4-[(4'-chloro-5,5-dimethyl[3,4,5,6-tetrahydro[1,1'-biphenyl]]-2-yl)methyl]piperazin-1-yl}-N-[(3-nitro-4-{[(oxan-4-yl )methyl]amino}phenyl)sulfonyl]-2-[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzamide, Apoptosis regulator Bcl-2, NONAETHYLENE GLYCOL | | Authors: | Birkinshaw, R.W, Luo, C.S, Colman, P.M, Czabotar, P.E. | | Deposit date: | 2019-02-16 | | Release date: | 2019-05-22 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Structures of BCL-2 in complex with venetoclax reveal the molecular basis of resistance mutations.
Nat Commun, 10, 2019
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