8JYC
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![BU of 8jyc by Molmil](/molmil-images/mine/8jyc) | Crystal Structure of Intracellular B30.2 Domain of BTN3A1 and BTN2A1 in Complex with DMAPP | Descriptor: | 1,2-ETHANEDIOL, Butyrophilin subfamily 2 member A1, Butyrophilin subfamily 3 member A1, ... | Authors: | Yuan, L.J, Yang, Y.Y, Li, X, Cai, N.N, Chen, C.-C, Guo, R.-T, Zhang, Y.H. | Deposit date: | 2023-07-03 | Release date: | 2023-09-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Phosphoantigens glue butyrophilin 3A1 and 2A1 to activate V gamma 9V delta 2 T cells. Nature, 621, 2023
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3BC5
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![BU of 3bc5 by Molmil](/molmil-images/mine/3bc5) | X-ray crystal structure of human ppar gamma with 2-(5-(3-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)benzyl)-2-phenyl-2h-1,2,3-triazol-4-yl)acetic acid | Descriptor: | (5-{3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]benzyl}-2-phenyl-2H-1,2,3-triazol-4-yl)acetic acid, Peroxisome proliferator-activated receptor gamma | Authors: | Muckelbauer, J.K. | Deposit date: | 2007-11-12 | Release date: | 2008-11-18 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Design, synthesis and structure-activity relationships of azole acids as novel, potent dual PPAR alpha/gamma agonists. Bioorg.Med.Chem.Lett., 19, 2009
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6ONY
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![BU of 6ony by Molmil](/molmil-images/mine/6ony) | BRD2_Bromodomain1 complex with inhibitor 744 | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 2, N-ethyl-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide | Authors: | Longenecker, K.L, Bigelow, L. | Deposit date: | 2019-04-22 | Release date: | 2020-01-29 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Selective inhibition of the BD2 bromodomain of BET proteins in prostate cancer. Nature, 578, 2020
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1SQQ
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![BU of 1sqq by Molmil](/molmil-images/mine/1sqq) | Crystal Structure Analysis of Bovine Bc1 with Methoxy Acrylate Stilbene (MOAS) | Descriptor: | Cytochrome b, Cytochrome c1, heme protein, ... | Authors: | Esser, L, Quinn, B, Li, Y.F, Zhang, M, Elberry, M, Yu, L, Yu, C.A, Xia, D. | Deposit date: | 2004-03-19 | Release date: | 2005-10-25 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Crystallographic studies of quinol oxidation site inhibitors: a modified classification of inhibitors for the cytochrome bc(1) complex. J.Mol.Biol., 341, 2004
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1SQB
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![BU of 1sqb by Molmil](/molmil-images/mine/1sqb) | Crystal Structure Analysis of Bovine Bc1 with Azoxystrobin | Descriptor: | Cytochrome b, Cytochrome c1, heme protein, ... | Authors: | Esser, L, Quinn, B, Li, Y.F, Zhang, M, Elberry, M, Yu, L, Yu, C.A, Xia, D. | Deposit date: | 2004-03-18 | Release date: | 2004-09-07 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.69 Å) | Cite: | Crystallographic studies of quinol oxidation site inhibitors: a modified classification of inhibitors for the cytochrome bc(1) complex J.Mol.Biol., 341, 2004
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1SQV
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![BU of 1sqv by Molmil](/molmil-images/mine/1sqv) | Crystal Structure Analysis of Bovine Bc1 with UHDBT | Descriptor: | 6-HYDROXY-5-UNDECYL-1,3-BENZOTHIAZOLE-4,7-DIONE, Cytochrome b, Cytochrome c1, ... | Authors: | Esser, L, Quinn, B, Li, Y.F, Zhang, M, Elberry, M, Yu, L, Yu, C.A, Xia, D. | Deposit date: | 2004-03-19 | Release date: | 2005-09-06 | Last modified: | 2021-03-03 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Crystallographic studies of quinol oxidation site inhibitors: a modified classification of inhibitors for the cytochrome bc(1) complex. J.Mol.Biol., 341, 2004
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1SQP
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![BU of 1sqp by Molmil](/molmil-images/mine/1sqp) | Crystal Structure Analysis of Bovine Bc1 with Myxothiazol | Descriptor: | (2Z,6E)-7-{2'-[(2E,4E)-1,6-DIMETHYLHEPTA-2,4-DIENYL]-2,4'-BI-1,3-THIAZOL-4-YL}-3,5-DIMETHOXY-4-METHYLHEPTA-2,6-DIENAMID E, (9R,11S)-9-({[(1S)-1-HYDROXYHEXADECYL]OXY}METHYL)-2,2-DIMETHYL-5,7,10-TRIOXA-2LAMBDA~5~-AZA-6LAMBDA~5~-PHOSPHAOCTACOSANE-6,6,11-TRIOL, 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, ... | Authors: | Esser, L, Quinn, B, Li, Y.F, Zhang, M, Elberry, M, Yu, L, Yu, C.A, Xia, D. | Deposit date: | 2004-03-19 | Release date: | 2005-11-01 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Crystallographic studies of quinol oxidation site inhibitors: a modified classification of inhibitors for the cytochrome bc(1) complex. J.Mol.Biol., 341, 2004
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1SQX
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![BU of 1sqx by Molmil](/molmil-images/mine/1sqx) | Crystal Structure Analysis of Bovine Bc1 with Stigmatellin A | Descriptor: | Cytochrome b, Cytochrome c1, heme protein, ... | Authors: | Esser, L, Quinn, B, Li, Y.F, Zhang, M, Elberry, M, Yu, L, Yu, C.A, Xia, D. | Deposit date: | 2004-03-21 | Release date: | 2005-09-06 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Crystallographic studies of quinol oxidation site inhibitors: a modified classification of inhibitors for the cytochrome bc(1) complex. J.Mol.Biol., 341, 2004
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8JYA
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![BU of 8jya by Molmil](/molmil-images/mine/8jya) | Crystal Structure of Intracellular B30.2 Domain of VpBTN3 in Complex with IPP | Descriptor: | 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE, Butyrophylin 3, SULFATE ION | Authors: | Yang, Y.Y, Yi, S.M, Zhang, M.T, Huang, J.-W, Chen, C.-C, Guo, R.-T. | Deposit date: | 2023-07-03 | Release date: | 2023-09-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Phosphoantigens glue butyrophilin 3A1 and 2A1 to activate V gamma 9V delta 2 T cells. Nature, 621, 2023
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8JYF
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![BU of 8jyf by Molmil](/molmil-images/mine/8jyf) | Crystal Structure of Intracellular B30.2 Domain of VpBTN3 in Complex with DMAPP | Descriptor: | Butyrophylin 3, DIMETHYLALLYL DIPHOSPHATE, SULFATE ION | Authors: | Yang, Y.Y, Yi, S.M, Zhang, M.T, Huang, J.-W, Chen, C.-C, Guo, R.-T. | Deposit date: | 2023-07-03 | Release date: | 2023-09-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Phosphoantigens glue butyrophilin 3A1 and 2A1 to activate V gamma 9V delta 2 T cells. Nature, 621, 2023
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8JY9
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![BU of 8jy9 by Molmil](/molmil-images/mine/8jy9) | Crystal Structure of Intracellular B30.2 Domain of VpBTN3 in Complex with HMBPP | Descriptor: | (2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphosphate, Butyrophylin 3, SULFATE ION | Authors: | Yang, Y.Y, Yi, S.M, Zhang, M.T, Huang, J.-W, Chen, C.-C, Guo, R.-T. | Deposit date: | 2023-07-03 | Release date: | 2023-09-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Phosphoantigens glue butyrophilin 3A1 and 2A1 to activate V gamma 9V delta 2 T cells. Nature, 621, 2023
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8JYB
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![BU of 8jyb by Molmil](/molmil-images/mine/8jyb) | Crystal Structure of Intracellular B30.2 Domain of VpBTN3 | Descriptor: | Butyrophylin 3, SULFATE ION | Authors: | Yang, Y.Y, Yi, S.M, Zhang, M.T, Huang, J.-W, Chen, C.-C, Guo, R.-T. | Deposit date: | 2023-07-03 | Release date: | 2023-09-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Phosphoantigens glue butyrophilin 3A1 and 2A1 to activate V gamma 9V delta 2 T cells. Nature, 621, 2023
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6ONU
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![BU of 6onu by Molmil](/molmil-images/mine/6onu) | Complex structure of WhiB1 and region 4 of SigA in P21 space group. | Descriptor: | DI(HYDROXYETHYL)ETHER, IRON/SULFUR CLUSTER, RNA polymerase sigma factor SigA, ... | Authors: | Wan, T, Li, S.R, Beltran, D.G, Schacht, A, Becker, D.C, Zhang, L.M. | Deposit date: | 2019-04-22 | Release date: | 2019-11-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structural basis of non-canonical transcriptional regulation by the sigma A-bound iron-sulfur protein WhiB1 in M. tuberculosis. Nucleic Acids Res., 48, 2020
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6ONO
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![BU of 6ono by Molmil](/molmil-images/mine/6ono) | Complex structure of WhiB1 and region 4 of SigA in C2221 space group | Descriptor: | DI(HYDROXYETHYL)ETHER, IRON/SULFUR CLUSTER, RNA polymerase sigma factor SigA, ... | Authors: | Wan, T, Li, S.R, Beltran, D.G, Schacht, A, Becker, D.C, Zhang, L.M. | Deposit date: | 2019-04-22 | Release date: | 2019-11-27 | Last modified: | 2020-01-22 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structural basis of non-canonical transcriptional regulation by the sigma A-bound iron-sulfur protein WhiB1 in M. tuberculosis. Nucleic Acids Res., 48, 2020
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2REW
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![BU of 2rew by Molmil](/molmil-images/mine/2rew) | Crystal Structure of PPARalpha ligand binding domain with BMS-631707 | Descriptor: | (2S,3S)-1-(4-METHOXYPHENYL)-3-(3-(2-(5-METHYL-2-PHENYLOXAZOL-4-YL)ETHOXY)BENZYL)-4-OXOAZETIDINE-2-CARBOXYLIC ACID, N,N-BIS(3-D-GLUCONAMIDOPROPYL)DEOXYCHOLAMIDE, Peroxisome proliferator-activated receptor alpha | Authors: | Muckelbauer, J. | Deposit date: | 2007-09-27 | Release date: | 2007-11-27 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Discovery of Azetidinone Acids as Conformationally-Constrained Dual (alpha/gamma) PPAR Activators To be Published
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8J6Z
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![BU of 8j6z by Molmil](/molmil-images/mine/8j6z) | Cryo-EM structure of the Arabidopsis thaliana photosystem I(PSI-LHCII-ST2) | Descriptor: | (1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,6R)-4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-1-YL]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL, (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, (3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, ... | Authors: | Chen, S.J.B, Wu, J.H, Sui, S.F, Zhang, L.X. | Deposit date: | 2023-04-26 | Release date: | 2023-11-15 | Last modified: | 2024-05-29 | Method: | ELECTRON MICROSCOPY (2.79 Å) | Cite: | Regulatory dynamics of the higher-plant PSI-LHCI supercomplex during state transitions. Mol Plant, 16, 2023
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8J7B
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![BU of 8j7b by Molmil](/molmil-images/mine/8j7b) | Coordinates of Cryo-EM structure of the Arabidopsis thaliana PSI in state 2 (PSI-ST2) | Descriptor: | (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, (3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, ... | Authors: | Chen, S.J.B, Wu, J.H, Sui, S.F, Zhang, L.X. | Deposit date: | 2023-04-27 | Release date: | 2023-11-15 | Last modified: | 2024-05-29 | Method: | ELECTRON MICROSCOPY (3.22 Å) | Cite: | Regulatory dynamics of the higher-plant PSI-LHCI supercomplex during state transitions. Mol Plant, 16, 2023
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8J7A
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![BU of 8j7a by Molmil](/molmil-images/mine/8j7a) | Coordinates of Cryo-EM structure of the Arabidopsis thaliana PSI in state 1 (PSI-ST1) | Descriptor: | (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, (3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, ... | Authors: | Chen, S.J.B, Wu, J.H, Sui, S.F, Zhang, L.X. | Deposit date: | 2023-04-27 | Release date: | 2023-11-15 | Last modified: | 2024-05-29 | Method: | ELECTRON MICROSCOPY (3.06 Å) | Cite: | Regulatory dynamics of the higher-plant PSI-LHCI supercomplex during state transitions. Mol Plant, 16, 2023
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3CID
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![BU of 3cid by Molmil](/molmil-images/mine/3cid) | Structure of BACE Bound to SCH726222 | Descriptor: | Beta-secretase 1, D(-)-TARTARIC ACID, N'-[(1S,2S)-2-[(4S)-1-benzyl-5-oxoimidazolidin-4-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide | Authors: | Strickland, C, Cumming, J. | Deposit date: | 2008-03-11 | Release date: | 2008-06-10 | Last modified: | 2017-10-25 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Rational design of novel, potent piperazinone and imidazolidinone BACE1 inhibitors Bioorg.Med.Chem.Lett., 18, 2008
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3CIC
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![BU of 3cic by Molmil](/molmil-images/mine/3cic) | Structure of BACE Bound to SCH709583 | Descriptor: | Beta-secretase 1, D(-)-TARTARIC ACID, N'-[(1S,2S)-2-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide | Authors: | Strickland, C, Cumming, J. | Deposit date: | 2008-03-11 | Release date: | 2008-06-10 | Last modified: | 2017-10-25 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Rational design of novel, potent piperazinone and imidazolidinone BACE1 inhibitors Bioorg.Med.Chem.Lett., 18, 2008
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3CIB
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![BU of 3cib by Molmil](/molmil-images/mine/3cib) | Structure of BACE Bound to SCH727596 | Descriptor: | Beta-secretase 1, D(-)-TARTARIC ACID, N'-[(1S,2R)-2-[(2R,4S)-4-benzylpiperidin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide | Authors: | Strickland, C, Cumming, J. | Deposit date: | 2008-03-11 | Release date: | 2008-06-10 | Last modified: | 2017-10-25 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Rational design of novel, potent piperazinone and imidazolidinone BACE1 inhibitors Bioorg.Med.Chem.Lett., 18, 2008
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6DCG
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![BU of 6dcg by Molmil](/molmil-images/mine/6dcg) | Discovery of MK-8353: An Orally Bioavailable Dual Mechanism ERK Inhibitor for Oncology | Descriptor: | (3S)-3-(methylsulfanyl)-1-(2-{4-[4-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3,6-dihydropyridin-1(2H)-yl}-2-oxoethyl)-N-(3-{6-[(propan-2-yl)oxy]pyridin-3-yl}-1H-indazol-5-yl)pyrrolidine-3-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Boga, S.B, Deng, Y, Zhu, L, Nan, Y, Cooper, A, Shipps Jr, G.W, Doll, R, Shih, N, Zhu, H, Sun, R, Wang, T, Paliwal, S, Tsui, H, Gao, X, Yao, X, Desai, J, Wang, J, Alhassan, A.B, Kelly, J, Patel, M, Muppalla, K, Gudipati, S, Zhang, L, Buevich, A, Hesk, D, Carr, D, Dayananth, P, Mei, H, Cox, K, Sherborne, B, Hruza, A.W, Xiao, L, Jin, W, Long, B, Liu, G, Taylor, S.A, Kirschmeier, P, Windsor, W.T, Bishop, R, Samatar, A.A. | Deposit date: | 2018-05-06 | Release date: | 2018-08-08 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | MK-8353: Discovery of an Orally Bioavailable Dual Mechanism ERK Inhibitor for Oncology. ACS Med Chem Lett, 9, 2018
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6JEP
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![BU of 6jep by Molmil](/molmil-images/mine/6jep) | Structure of a neutralizing antibody bound to the Zika envelope protein domain III | Descriptor: | Genome polyprotein, heavy chain of Fab ZK2B10, light chain of Fab ZK2B10 | Authors: | Wang, L, Wang, R.K, Wang, L, Ben, H.J, Yu, L, Gao, F, Shi, X.L, Yin, C.B, Zhang, F.C, Xiang, Y, Zhang, L.Q. | Deposit date: | 2019-02-07 | Release date: | 2019-05-15 | Last modified: | 2019-05-22 | Method: | X-RAY DIFFRACTION (2.316 Å) | Cite: | Structural Basis for Neutralization and Protection by a Zika Virus-Specific Human Antibody. Cell Rep, 26, 2019
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6T5B
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![BU of 6t5b by Molmil](/molmil-images/mine/6t5b) | KRasG12C ligand complex | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Phillips, C. | Deposit date: | 2019-10-15 | Release date: | 2020-02-26 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | Structure-Based Design and Pharmacokinetic Optimization of Covalent Allosteric Inhibitors of the Mutant GTPase KRASG12C. J.Med.Chem., 63, 2020
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6T5U
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![BU of 6t5u by Molmil](/molmil-images/mine/6t5u) | KRasG12C ligand complex | Descriptor: | 1-[(7R)-16-chloro-15-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Phillips, C. | Deposit date: | 2019-10-17 | Release date: | 2020-02-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Structure-Based Design and Pharmacokinetic Optimization of Covalent Allosteric Inhibitors of the Mutant GTPase KRASG12C. J.Med.Chem., 63, 2020
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