1FAR
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1FAQ
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5DP9
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![BU of 5dp9 by Molmil](/molmil-images/mine/5dp9) | Crystal Structure of EV71 3C Proteinase in complex with compound 9 | Descriptor: | 3C proteinase, ethyl (2Z,4S)-4-[(N-{[(cyclobutylmethyl)amino](oxo)acetyl}-L-phenylalanyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate | Authors: | Wu, C, Zhang, L, Li, P, Cai, Q, Peng, X, Li, N, Cai, Y, Li, J, Lin, T. | Deposit date: | 2015-09-12 | Release date: | 2016-03-30 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Fragment-wise design of inhibitors to 3C proteinase from enterovirus 71 Biochim.Biophys.Acta, 1860, 2016
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5DP8
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![BU of 5dp8 by Molmil](/molmil-images/mine/5dp8) | Crystal Structure of EV71 3C Proteinase in complex with compound 8 | Descriptor: | 3C proteinase, ethyl (2Z,4S)-4-[(N-{[(2-cyclopropylethyl)amino](oxo)acetyl}-L-phenylalanyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate | Authors: | Wu, C, Zhang, L, Li, P, Cai, Q, Peng, X, Li, N, Cai, Y, Li, J, Lin, T. | Deposit date: | 2015-09-12 | Release date: | 2016-03-30 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Fragment-wise design of inhibitors to 3C proteinase from enterovirus 71 Biochim.Biophys.Acta, 1860, 2016
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5DPA
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![BU of 5dpa by Molmil](/molmil-images/mine/5dpa) | Crystal Structure of EV71 3C Proteinase in complex with compound 6 | Descriptor: | 3C proteinase, ethyl (2Z,4S)-4-[(N-acetyl-L-phenylalanyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate | Authors: | Wu, C, Zhang, L, Li, P, Cai, Q, Peng, X, Li, N, Cai, Y, Li, J, Lin, T. | Deposit date: | 2015-09-12 | Release date: | 2016-03-30 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Fragment-wise design of inhibitors to 3C proteinase from enterovirus 71 Biochim.Biophys.Acta, 1860, 2016
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5DP5
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![BU of 5dp5 by Molmil](/molmil-images/mine/5dp5) | Crystal Structure of EV71 3C Proteinase in complex with compound 4 | Descriptor: | 3C proteinase, ethyl (2Z,4S)-4-{[(2R,5S)-5-amino-2-(4-fluorobenzyl)-6-methyl-4-oxoheptanoyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate | Authors: | Wu, C, Zhang, L, Li, P, Cai, Q, Peng, X, Li, N, Cai, Y, Li, J, Lin, T. | Deposit date: | 2015-09-12 | Release date: | 2016-03-30 | Last modified: | 2016-04-06 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Fragment-wise design of inhibitors to 3C proteinase from enterovirus 71 Biochim.Biophys.Acta, 1860, 2016
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5DP7
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![BU of 5dp7 by Molmil](/molmil-images/mine/5dp7) | Crystal Structure of EV71 3C Proteinase in complex with compound 5 | Descriptor: | 3C proteinase, ethyl (2Z,4S)-4-{[N-(3-methylbutanoyl)-L-phenylalanyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate | Authors: | Wu, C, Zhang, L, Li, P, Cai, Q, Peng, X, Li, N, Cai, Y, Li, J, Lin, T. | Deposit date: | 2015-09-12 | Release date: | 2016-03-30 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Fragment-wise design of inhibitors to 3C proteinase from enterovirus 71 Biochim.Biophys.Acta, 1860, 2016
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5DP3
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![BU of 5dp3 by Molmil](/molmil-images/mine/5dp3) | Crystal Structure of EV71 3C Proteinase in complex with compound 2 | Descriptor: | 3C proteinase, ethyl (4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[(3-phenylpropanoyl)amino]pent-2-enoate | Authors: | Wu, C, Zhang, L, Li, P, Cai, Q, Peng, X, Li, N, Cai, Y, Li, J, Lin, T. | Deposit date: | 2015-09-12 | Release date: | 2016-03-30 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Fragment-wise design of inhibitors to 3C proteinase from enterovirus 71 Biochim.Biophys.Acta, 1860, 2016
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5DP6
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![BU of 5dp6 by Molmil](/molmil-images/mine/5dp6) | Crystal Structure of EV71 3C Proteinase in complex with compound 7 | Descriptor: | 3C proteinase, ethyl (2Z,4S)-4-{[N-(3-cyclopropylpropanoyl)-L-phenylalanyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate | Authors: | Wu, C, Zhang, L, Li, P, Cai, Q, Peng, X, Li, N, Cai, Y, Li, J, Lin, T. | Deposit date: | 2015-09-12 | Release date: | 2016-03-30 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (3.01 Å) | Cite: | Fragment-wise design of inhibitors to 3C proteinase from enterovirus 71 Biochim.Biophys.Acta, 1860, 2016
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5GMZ
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![BU of 5gmz by Molmil](/molmil-images/mine/5gmz) | Hepatitis B virus core protein Y132A mutant in complex with 4-methyl heteroaryldihydropyrimidine | Descriptor: | (2S)-4,4-difluoro-1-[[(4S)-4-(4-fluorophenyl)-5-methoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]pyrrolidine-2-carboxylic acid, CHLORIDE ION, Core protein, ... | Authors: | Xu, Z.H, Zhou, Z. | Deposit date: | 2016-07-18 | Release date: | 2016-08-10 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Design and Synthesis of Orally Bioavailable 4-Methyl Heteroaryldihydropyrimidine Based Hepatitis B Virus (HBV) Capsid Inhibitors J.Med.Chem., 59, 2016
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8C12
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![BU of 8c12 by Molmil](/molmil-images/mine/8c12) | Identification of an intermediate activation state of PAK5 reveals a novel mechanism of kinase inhibition. | Descriptor: | PAK5-Af17, Serine/threonine-protein kinase PAK 5 | Authors: | Martin, H.L, Turner, A.L, Trinh, C.H, Bayliss, R.W, Tomlinson, D.C. | Deposit date: | 2022-12-19 | Release date: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.549 Å) | Cite: | Affimer-mediated locking of p21-activated kinase 5 in an intermediate activation state results in kinase inhibition. Cell Rep, 42, 2023
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3HPT
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![BU of 3hpt by Molmil](/molmil-images/mine/3hpt) | Crystal structure of human FxA in complex with (S)-2-cyano-1-(2-methylbenzofuran-5-yl)-3-(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-yl)guanidine | Descriptor: | 1-cyano-2-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETATE ION, ... | Authors: | Klei, H.E, Ghosh, K, Rushith, A, Kish, K. | Deposit date: | 2009-06-04 | Release date: | 2009-11-17 | Last modified: | 2017-11-01 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Cyanoguanidine-based lactam derivatives as a novel class of orally bioavailable factor Xa inhibitors. Bioorg.Med.Chem.Lett., 19, 2009
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6N2X
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![BU of 6n2x by Molmil](/molmil-images/mine/6n2x) | Anti-HIV-1 Fab 2G12 + Man9 re-refinement | Descriptor: | Fab 2G12 heavy chain, Fab 2G12 light chain, alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | Authors: | Calarese, D.A, Stanfield, R.L, Wilson, I.A. | Deposit date: | 2018-11-14 | Release date: | 2018-11-28 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Antibody domain exchange is an immunological solution to carbohydrate cluster recognition. Science, 300, 2003
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6N35
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![BU of 6n35 by Molmil](/molmil-images/mine/6n35) | Anti-HIV-1 Fab 2G12 + Man1-2 re-refinement | Descriptor: | BENZOIC ACID, Fab 2G12 heavy chain, Fab 2G12 light chain, ... | Authors: | Calarese, D.A, Stanfield, R.L, Wilson, I.A. | Deposit date: | 2018-11-14 | Release date: | 2018-11-28 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.747 Å) | Cite: | Antibody domain exchange is an immunological solution to carbohydrate cluster recognition. Science, 300, 2003
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6N32
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![BU of 6n32 by Molmil](/molmil-images/mine/6n32) | Anti-HIV-1 Fab 2G12 re-refinement | Descriptor: | Fab 2G12 heavy chain, Fab 2G12 light chain, SULFATE ION | Authors: | Calarese, D.A, Stanfield, R.L, Wilson, I.A. | Deposit date: | 2018-11-14 | Release date: | 2018-11-28 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Antibody domain exchange is an immunological solution to carbohydrate cluster recognition. Science, 300, 2003
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2KAE
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![BU of 2kae by Molmil](/molmil-images/mine/2kae) | data-driven model of MED1:DNA complex | Descriptor: | 5'-D(*DCP*DGP*DGP*DAP*DAP*DAP*DAP*DGP*DTP*DAP*DTP*DAP*DCP*DTP*DTP*DTP*DTP*DCP*DCP*DG)-3', GATA-type transcription factor, ZINC ION | Authors: | Lowry, J.A, Gamsjaeger, R, Thong, S, Hung, W, Kwan, A.H, Broitman-Maduro, G, Matthews, J.M, Maduro, M, Mackay, J.P. | Deposit date: | 2008-11-04 | Release date: | 2009-01-06 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Structural Analysis of MED-1 Reveals Unexpected Diversity in the Mechanism of DNA Recognition by GATA-type Zinc Finger Domains. J.Biol.Chem., 284, 2009
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5TVF
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![BU of 5tvf by Molmil](/molmil-images/mine/5tvf) | Crystal structure of Trypanosoma brucei AdoMetDC/prozyme heterodimer in complex with inhibitor CGP 40215 | Descriptor: | 1,4-DIAMINOBUTANE, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-[C-[N'-(3-CARBAMIMIDOYL-BENZYLIDENIUM)-HYDRAZINO]-[[AMINOMETHYLIDENE]AMINIUM]-IMINOMETHYL]-BENZAMIDINIUM, ... | Authors: | Phillips, M.A, Volkov, O.A, Chen, Z, Tomchick, D.R. | Deposit date: | 2016-11-08 | Release date: | 2017-01-11 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.42 Å) | Cite: | Relief of autoinhibition by conformational switch explains enzyme activation by a catalytically dead paralog. Elife, 5, 2016
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5TVO
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![BU of 5tvo by Molmil](/molmil-images/mine/5tvo) | Crystal structure of Trypanosoma brucei AdoMetDC-delta26 monomer | Descriptor: | PYRUVIC ACID, S-adenosylmethionine decarboxylase proenzyme, SODIUM ION | Authors: | Volkov, O.A, Ariagno, C, Chen, Z, Tomchick, D.R, Phillips, M.A. | Deposit date: | 2016-11-09 | Release date: | 2016-12-28 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.481 Å) | Cite: | Relief of autoinhibition by conformational switch explains enzyme activation by a catalytically dead paralog. Elife, 5, 2016
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5TVM
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![BU of 5tvm by Molmil](/molmil-images/mine/5tvm) | Crystal structure of Trypanosoma brucei AdoMetDC/prozyme heterodimer | Descriptor: | 1,4-DIAMINOBUTANE, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, S-adenosylmethionine decarboxylase alpha chain, ... | Authors: | Volkov, O.A, Chen, Z, Tomchick, D.R, Phillips, M.A. | Deposit date: | 2016-11-09 | Release date: | 2017-01-11 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.408 Å) | Cite: | Relief of autoinhibition by conformational switch explains enzyme activation by a catalytically dead paralog. Elife, 5, 2016
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3LBZ
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![BU of 3lbz by Molmil](/molmil-images/mine/3lbz) | |
3TU7
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![BU of 3tu7 by Molmil](/molmil-images/mine/3tu7) | |
3E27
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![BU of 3e27 by Molmil](/molmil-images/mine/3e27) | |
6IK4
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![BU of 6ik4 by Molmil](/molmil-images/mine/6ik4) | A Novel M23 Metalloprotease Pseudoalterin from Deep-sea | Descriptor: | Elastinolytic metalloprotease, GLYCEROL, ZINC ION | Authors: | Zhao, H.L, Tang, B.L, Yang, J, Chen, X.L, Zhang, Y.Z. | Deposit date: | 2018-10-14 | Release date: | 2019-10-16 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A predator-prey interaction between a marine Pseudoalteromonas sp. and Gram-positive bacteria. Nat Commun, 11, 2020
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3GK2
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![BU of 3gk2 by Molmil](/molmil-images/mine/3gk2) | X-ray structure of bovine SBi279,Ca(2+)-S100B | Descriptor: | (Z)-2-[2-(4-methylpiperazin-1-yl)benzyl]diazenecarbothioamide, CACODYLATE ION, CALCIUM ION, ... | Authors: | Charpentier, T.H, Weber, D.J, Toth, E.A. | Deposit date: | 2009-03-09 | Release date: | 2009-06-09 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.984 Å) | Cite: | Small molecules bound to unique sites in the target protein binding cleft of calcium-bound S100B as characterized by nuclear magnetic resonance and X-ray crystallography. Biochemistry, 48, 2009
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3GK4
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![BU of 3gk4 by Molmil](/molmil-images/mine/3gk4) | X-ray structure of bovine SBi523,Ca(2+)-S100B | Descriptor: | CALCIUM ION, Protein S100-B, ethyl 5-{[(1R)-1-(ethoxycarbonyl)-2-oxopropyl]sulfanyl}-1,2-dihydro[1,2,3]triazolo[1,5-a]quinazoline-3-carboxylate | Authors: | Charpentier, T.H, Weber, D.J, Toth, E.A. | Deposit date: | 2009-03-09 | Release date: | 2009-06-09 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Small molecules bound to unique sites in the target protein binding cleft of calcium-bound S100B as characterized by nuclear magnetic resonance and X-ray crystallography. Biochemistry, 48, 2009
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