2YER
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![BU of 2yer by Molmil](/molmil-images/mine/2yer) | Synthesis and evaluation of triazolones as checkpoint kinase 1 inhibitors | Descriptor: | 1,2-ETHANEDIOL, 5-(HYDROXYMETHYL)-8-(1H-PYRROL-2-YL)-2H-[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1-ONE, SERINE/THREONINE-PROTEIN KINASE CHK1, ... | Authors: | Read, J.A, Breed, J, Haye, H, McCall, E, Vallentine, A, White, A, Otterbein, L. | Deposit date: | 2011-03-30 | Release date: | 2012-03-14 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Synthesis and Evaluation of Triazolones as Checkpoint Kinase 1 Inhibitors. Bioorg.Med.Chem.Lett., 22, 2012
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1DK3
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![BU of 1dk3 by Molmil](/molmil-images/mine/1dk3) | REFINED SOLUTION STRUCTURE OF THE N-TERMINAL DOMAIN OF DNA POLYMERASE BETA | Descriptor: | DNA POLYMERASE BETA | Authors: | Maciejewski, M.W, Prasad, R, Liu, D.-J, Wilson, S.H, Mullen, G.P. | Deposit date: | 1999-12-06 | Release date: | 2000-02-14 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Backbone dynamics and refined solution structure of the N-terminal domain of DNA polymerase beta. Correlation with DNA binding and dRP lyase activity. J.Mol.Biol., 296, 2000
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1DK2
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![BU of 1dk2 by Molmil](/molmil-images/mine/1dk2) | REFINED SOLUTION STRUCTURE OF THE N-TERMINAL DOMAIN OF DNA POLYMERASE BETA | Descriptor: | DNA POLYMERASE BETA | Authors: | Maciejewski, M.W, Prasad, R, Liu, D.-J, Wilson, S.H, Mullen, G.P. | Deposit date: | 1999-12-06 | Release date: | 2000-02-14 | Last modified: | 2024-04-10 | Method: | SOLUTION NMR | Cite: | Backbone dynamics and refined solution structure of the N-terminal domain of DNA polymerase beta. Correlation with DNA binding and dRP lyase activity. J.Mol.Biol., 296, 2000
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2YDK
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![BU of 2ydk by Molmil](/molmil-images/mine/2ydk) | Discovery of Checkpoint Kinase Inhibitor AZD7762 by Structure Based Design and Optimization of Thiophene Carboxamide Ureas | Descriptor: | 2-(CARBAMOYLAMINO)-5-PHENYL-N-[(3S)-PIPERIDIN-3-YL]THIOPHENE-3-CARBOXAMIDE, GLYCEROL, SERINE/THREONINE-PROTEIN KINASE CHK1, ... | Authors: | Read, J.A, Breed, J, Haye, H, McCall, E, Rowsell, S, Vallentine, A, White, A. | Deposit date: | 2011-03-22 | Release date: | 2012-04-04 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of Checkpoint Kinase Inhibitor (S)-5-(3-Fluorophenyl)-N-(Piperidin-3-Yl)-3-Ureidothiophene-2-Carboxamide (Azd7762) by Structure-Based Design and Optimization of Thiophenecarboxamide Ureas. J.Med.Chem., 55, 2012
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6LHC
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![BU of 6lhc by Molmil](/molmil-images/mine/6lhc) | The cryo-EM structure of coxsackievirus A16 empty particle | Descriptor: | VP1, VP2, VP3 | Authors: | He, M.Z, Xu, L.F, Zheng, Q.B, Zhu, R, Yin, Z.C, Cheng, T, Li, S.W. | Deposit date: | 2019-12-07 | Release date: | 2020-02-05 | Last modified: | 2024-05-29 | Method: | ELECTRON MICROSCOPY (3.43 Å) | Cite: | Identification of Antibodies with Non-overlapping Neutralization Sites that Target Coxsackievirus A16. Cell Host Microbe, 27, 2020
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6LHL
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![BU of 6lhl by Molmil](/molmil-images/mine/6lhl) | The cryo-EM structure of coxsackievirus A16 A-particle in complex with Fab 18A7 | Descriptor: | VP1 protein, VP2 protein, VP3 protein | Authors: | He, M.Z, Xu, L.F, Zheng, Q.B, Zhu, R, Yin, Z.C, Cheng, T, Li, S.W. | Deposit date: | 2019-12-09 | Release date: | 2020-02-05 | Last modified: | 2024-05-29 | Method: | ELECTRON MICROSCOPY (3.07 Å) | Cite: | Identification of Antibodies with Non-overlapping Neutralization Sites that Target Coxsackievirus A16. Cell Host Microbe, 27, 2020
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6LHB
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![BU of 6lhb by Molmil](/molmil-images/mine/6lhb) | The cryo-EM structure of coxsackievirus A16 A-particle | Descriptor: | VP1, VP2, VP3 | Authors: | He, M.Z, Xu, L.F, Zheng, Q.B, Zhu, R, Yin, Z.C, Cheng, T, Li, S.W. | Deposit date: | 2019-12-07 | Release date: | 2020-02-05 | Last modified: | 2024-05-29 | Method: | ELECTRON MICROSCOPY (3.33 Å) | Cite: | Identification of Antibodies with Non-overlapping Neutralization Sites that Target Coxsackievirus A16. Cell Host Microbe, 27, 2020
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6LHP
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![BU of 6lhp by Molmil](/molmil-images/mine/6lhp) | The cryo-EM structure of coxsackievirus A16 mature virion in complex with Fab 14B10 | Descriptor: | SPHINGOSINE, VP1 protein, VP2 protein, ... | Authors: | He, M.Z, Xu, L.F, Zheng, Q.B, Zhu, R, Yin, Z.C, Cheng, T, Li, S.W. | Deposit date: | 2019-12-09 | Release date: | 2020-02-05 | Last modified: | 2020-02-26 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Identification of Antibodies with Non-overlapping Neutralization Sites that Target Coxsackievirus A16. Cell Host Microbe, 27, 2020
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6LHO
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![BU of 6lho by Molmil](/molmil-images/mine/6lho) | The cryo-EM structure of coxsackievirus A16 empty particle in complex with Fab 18A7 | Descriptor: | VP1 protein, VP2 protein, VP3 protein | Authors: | He, M.Z, Xu, L.F, Zheng, Q.B, Zhu, R, Yin, Z.C, Cheng, T, Li, S.W. | Deposit date: | 2019-12-09 | Release date: | 2020-02-05 | Last modified: | 2024-05-29 | Method: | ELECTRON MICROSCOPY (3.13 Å) | Cite: | Identification of Antibodies with Non-overlapping Neutralization Sites that Target Coxsackievirus A16. Cell Host Microbe, 27, 2020
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6LHK
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![BU of 6lhk by Molmil](/molmil-images/mine/6lhk) | The cryo-EM structure of coxsackievirus A16 mature virion in complex with Fab 18A7 | Descriptor: | SPHINGOSINE, VP1 protein, VP2 protein, ... | Authors: | He, M.Z, Xu, L.F, Zheng, Q.B, Zhu, R, Yin, Z.C, Cheng, T, Li, S.W. | Deposit date: | 2019-12-09 | Release date: | 2020-02-05 | Last modified: | 2024-05-29 | Method: | ELECTRON MICROSCOPY (2.65 Å) | Cite: | Identification of Antibodies with Non-overlapping Neutralization Sites that Target Coxsackievirus A16. Cell Host Microbe, 27, 2020
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6L1Q
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![BU of 6l1q by Molmil](/molmil-images/mine/6l1q) | Crystal structure of AfCbbQ2, a MoxR AAA+-ATPase and CbbQO-type Rubisco activase from Acidithiobacillus ferrooxidans | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CbbQ protein, PHOSPHATE ION | Authors: | Ye, F.Z, Tsai, Y.C.C, Mueller-Cajar, O, Gao, Y.G. | Deposit date: | 2019-09-30 | Release date: | 2019-12-18 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Insights into the mechanism and regulation of the CbbQO-type Rubisco activase, a MoxR AAA+ ATPase. Proc.Natl.Acad.Sci.USA, 117, 2020
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6LHA
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![BU of 6lha by Molmil](/molmil-images/mine/6lha) | The cryo-EM structure of coxsackievirus A16 mature virion | Descriptor: | SPHINGOSINE, VP1 protein, VP2 protein, ... | Authors: | He, M.Z, Xu, L.F, Zheng, Q.B, Zhu, R, Yin, Z.C, Cheng, T, Li, S.W. | Deposit date: | 2019-12-07 | Release date: | 2020-02-05 | Last modified: | 2024-05-29 | Method: | ELECTRON MICROSCOPY (3.56 Å) | Cite: | Identification of Antibodies with Non-overlapping Neutralization Sites that Target Coxsackievirus A16. Cell Host Microbe, 27, 2020
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6LHQ
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![BU of 6lhq by Molmil](/molmil-images/mine/6lhq) | The cryo-EM structure of coxsackievirus A16 mature virion in complex with Fab NA9D7 | Descriptor: | SPHINGOSINE, VP1 protein, VP2 protein, ... | Authors: | He, M.Z, Xu, L.F, Zheng, Q.B, Zhu, R, Yin, Z.C, Cheng, T, Li, S.W. | Deposit date: | 2019-12-09 | Release date: | 2020-02-05 | Last modified: | 2022-03-23 | Method: | ELECTRON MICROSCOPY (3.06 Å) | Cite: | Identification of Antibodies with Non-overlapping Neutralization Sites that Target Coxsackievirus A16. Cell Host Microbe, 27, 2020
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6LHT
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![BU of 6lht by Molmil](/molmil-images/mine/6lht) | Localized reconstruction of coxsackievirus A16 mature virion in complex with Fab 18A7 | Descriptor: | SPHINGOSINE, VP1 protein, heavy chain variable region of Fab 18A7, ... | Authors: | He, M.Z, Xu, L.F, Zheng, Q.B, Zhu, R, Yin, Z.C, Cheng, T, Li, S.W. | Deposit date: | 2019-12-10 | Release date: | 2020-02-05 | Last modified: | 2020-02-26 | Method: | ELECTRON MICROSCOPY (3.67 Å) | Cite: | Identification of Antibodies with Non-overlapping Neutralization Sites that Target Coxsackievirus A16. Cell Host Microbe, 27, 2020
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6LL9
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![BU of 6ll9 by Molmil](/molmil-images/mine/6ll9) | |
8I60
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![BU of 8i60 by Molmil](/molmil-images/mine/8i60) | |
2YDJ
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![BU of 2ydj by Molmil](/molmil-images/mine/2ydj) | Discovery of Checkpoint Kinase Inhibitor AZD7762 by Structure Based Design and Optimization of Thiophene Carboxamide Ureas | Descriptor: | 5-(3-fluorophenyl)-N-[(3S)-3-piperidyl]-3-ureido-thiophene-2-carboxamide, PHOSPHATE ION, SERINE/THREONINE-PROTEIN KINASE CHK1 | Authors: | Read, J.A, Breed, J, Haye, H, McCall, E, Rowsell, S, Vallentine, A, White, A. | Deposit date: | 2011-03-22 | Release date: | 2012-01-25 | Last modified: | 2019-04-03 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Discovery of Checkpoint Kinase Inhibitor (S)-5-(3-Fluorophenyl)-N-(Piperidin-3-Yl)-3-Ureidothiophene-2-Carboxamide (Azd7762) by Structure-Based Design and Optimization of Thiophenecarboxamide Ureas. J.Med.Chem., 55, 2012
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2YDI
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![BU of 2ydi by Molmil](/molmil-images/mine/2ydi) | Discovery of Checkpoint Kinase Inhibitor AZD7762 by Structure Based Design and Optimization of Thiophene Carboxamide Ureas | Descriptor: | 5-[4-(2-DIMETHYLAMINOETHYLOXY)PHENYL]-2-UREIDO-THIOPHENE-3-CARBOXAMIDE, SERINE/THREONINE-PROTEIN KINASE CHK1, SULFATE ION | Authors: | Read, J.A, Breed, J, Haye, H, McCall, E, Rowsell, S, Vallentine, A, White, A. | Deposit date: | 2011-03-21 | Release date: | 2012-04-04 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Discovery of Checkpoint Kinase Inhibitor (S)-5-(3-Fluorophenyl)-N-(Piperidin-3-Yl)-3-Ureidothiophene-2-Carboxamide (Azd7762) by Structure-Based Design and Optimization of Thiophenecarboxamide Ureas. J.Med.Chem., 55, 2012
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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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6OJQ
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![BU of 6ojq by Molmil](/molmil-images/mine/6ojq) | |
3Q9N
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![BU of 3q9n by Molmil](/molmil-images/mine/3q9n) | In silico and in vitro co-evolution of a high affinity complementary protein-protein interface | Descriptor: | CARBAMOYL SARCOSINE, COENZYME A, CoA binding protein, ... | Authors: | Karanicolas, J, Corn, J.E, Chen, I, Joachimiak, L.A, Dym, O, Chung, S, Albeck, S, Unger, T, Hu, W, Liu, G, Delbecq, S, Montelione, G.T, Spiegel, C, Liu, D, Baker, D, Israel Structural Proteomics Center (ISPC) | Deposit date: | 2011-01-09 | Release date: | 2011-04-27 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A de novo protein binding pair by computational design and directed evolution. Mol.Cell, 42, 2011
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3Q9U
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![BU of 3q9u by Molmil](/molmil-images/mine/3q9u) | In silico and in vitro co-evolution of a high affinity complementary protein-protein interface | Descriptor: | COENZYME A, CoA binding protein, consensus ankyrin repeat | Authors: | Karanicolas, J, Corn, J.E, Chen, I, Joachimiak, L.A, Dym, O, Chung, S, Albeck, S, Unger, T, Hu, W, Liu, G, Delbecq, S, Montelione, G.T, Spiegel, C, Liu, D, Baker, D, Israel Structural Proteomics Center (ISPC) | Deposit date: | 2011-01-10 | Release date: | 2011-04-20 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | A de novo protein binding pair by computational design and directed evolution. Mol.Cell, 42, 2011
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6YF1
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![BU of 6yf1 by Molmil](/molmil-images/mine/6yf1) | FKBP12 in complex with the BMP potentiator compound 8 at 1.12A resolution | Descriptor: | (1aR,3R,5S,6R,7S,9R,10R,17aS,20S,21R,22S,25R,25aR)-25-Ethyl-10,22-dihydroxy-20-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-5,7-dimethoxy-1a,3,9,21-tetramethyloctadecahydro-2H-6,10-epoxyoxireno[p]pyrido[2,1-c][1,4]oxazacyclotricosine-11,12,18,24(1aH,14H)-tetrone, Peptidyl-prolyl cis-trans isomerase FKBP1A | Authors: | Kallen, J. | Deposit date: | 2020-03-25 | Release date: | 2021-03-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.12 Å) | Cite: | Phenotypic screen identifies calcineurin-sparing FK506 analogs as BMP potentiators for treatment of acute kidney injury. Cell Chem Biol, 28, 2021
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6YF2
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![BU of 6yf2 by Molmil](/molmil-images/mine/6yf2) | FKBP12 in complex with the BMP potentiator compound 6 at 1.03A resolution | Descriptor: | (1~{R},9~{S},12~{S},13~{R},14~{S},17~{R},18~{E},21~{S},23~{S},24~{R},25~{S},27~{R})-23,25-dimethoxy-12-[(~{E})-1-[(1~{R},3~{R},4~{R})-3-methoxy-4-oxidanyl-cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-1,14-bis(oxidanyl)-17-(2-oxidanylidenepropyl)-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone, CADMIUM ION, CHLORIDE ION, ... | Authors: | Kallen, J. | Deposit date: | 2020-03-25 | Release date: | 2021-03-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.03 Å) | Cite: | Phenotypic screen identifies calcineurin-sparing FK506 analogs as BMP potentiators for treatment of acute kidney injury. Cell Chem Biol, 28, 2021
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6YF0
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![BU of 6yf0 by Molmil](/molmil-images/mine/6yf0) | FKBP12 in complex with the BMP potentiator compound 9 at 1.55 A resolution | Descriptor: | 18-HYDROXYASCOMYCIN, Peptidyl-prolyl cis-trans isomerase FKBP1A, SULFATE ION | Authors: | Kallen, J. | Deposit date: | 2020-03-25 | Release date: | 2021-03-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Phenotypic screen identifies calcineurin-sparing FK506 analogs as BMP potentiators for treatment of acute kidney injury. Cell Chem Biol, 28, 2021
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