3RT5
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![BU of 3rt5 by Molmil](/molmil-images/mine/3rt5) | Lysozyme in 30% propanol | Descriptor: | ACETATE ION, CHLORIDE ION, ISOPROPYL ALCOHOL, ... | Authors: | Sharma, P, Solanki, A.K, Ashish | Deposit date: | 2011-05-03 | Release date: | 2011-06-15 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Crystal Structure of Lysozyme in 30% propanol to be published
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3R1Y
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![BU of 3r1y by Molmil](/molmil-images/mine/3r1y) | CDK2 in complex with inhibitor KVR-1-134 | Descriptor: | 1,2-ETHANEDIOL, 2-[(pyridin-3-ylmethyl)amino]benzamide, Cyclin-dependent kinase 2 | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | Deposit date: | 2011-03-11 | Release date: | 2012-08-08 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure-guided optimization of novel CDK2 inhibitors discovered by high-throughput screening To be Published
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3R7Y
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![BU of 3r7y by Molmil](/molmil-images/mine/3r7y) | CDK2 in complex with inhibitor KVR-2-88 | Descriptor: | 1,2-ETHANEDIOL, 2-{[(2-aminopyrimidin-5-yl)methyl]amino}-4-(morpholin-4-yl)-5-nitrobenzamide, Cyclin-dependent kinase 2 | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | Deposit date: | 2011-03-23 | Release date: | 2012-08-08 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure-guided optimization of novel CDK2 inhibitors discovered by high-throughput screening To be Published
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3R8U
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![BU of 3r8u by Molmil](/molmil-images/mine/3r8u) | CDK2 in complex with inhibitor RC-1-132 | Descriptor: | Cyclin-dependent kinase 2, [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](naphthalen-2-yl)methanone | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | Deposit date: | 2011-03-24 | Release date: | 2012-10-31 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases. J.Med.Chem., 56, 2013
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3R9O
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![BU of 3r9o by Molmil](/molmil-images/mine/3r9o) | CDK2 in complex with inhibitor RC-2-143 | Descriptor: | 4-amino-N-(3,5-difluorophenyl)-2-[(4-sulfamoylphenyl)amino]-1,3-thiazole-5-carboxamide, Cyclin-dependent kinase 2 | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | Deposit date: | 2011-03-25 | Release date: | 2012-10-31 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases. J.Med.Chem., 56, 2013
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3RA6
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![BU of 3ra6 by Molmil](/molmil-images/mine/3ra6) | |
3TKH
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![BU of 3tkh by Molmil](/molmil-images/mine/3tkh) | Crystal structure of Chk1 in complex with inhibitor S01 | Descriptor: | 1-(morpholin-4-yl)-2-[4-(2-{[5-(pyridin-3-yl)-1,3-thiazol-2-yl]amino}pyridin-4-yl)piperazin-1-yl]ethanone, SULFATE ION, Serine/threonine-protein kinase Chk1 | Authors: | Yan, Y, Ikuta, M. | Deposit date: | 2011-08-26 | Release date: | 2012-04-11 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Pyridyl aminothiazoles as potent inhibitors of Chk1 with slow dissociation rates. Bioorg.Med.Chem.Lett., 22, 2012
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3TOQ
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3TMC
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![BU of 3tmc by Molmil](/molmil-images/mine/3tmc) | Bd1817, a HDG"Y"P protein from Bdellovibrio bacteriovorus | Descriptor: | DIMETHYL SULFOXIDE, FE (III) ION, PHOSPHATE ION, ... | Authors: | Lovering, A.L. | Deposit date: | 2011-08-31 | Release date: | 2011-10-19 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | The structure of an unconventional HD-GYP protein from Bdellovibrio reveals the roles of conserved residues in this class of cyclic-di-GMP phosphodiesterases. MBio, 2, 2011
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3TNV
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3TWJ
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![BU of 3twj by Molmil](/molmil-images/mine/3twj) | Rho-associated protein kinase 1 (ROCK 1) IN COMPLEX WITH RKI1447 | Descriptor: | 1,2-ETHANEDIOL, 1-[(3-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea, Rho-associated protein kinase 1 | Authors: | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2011-09-21 | Release date: | 2012-08-22 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | RKI-1447 Is a Potent Inhibitor of the Rho-Associated ROCK Kinases with Anti-Invasive and Antitumor Activities in Breast Cancer. Cancer Res., 72, 2012
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3U6F
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![BU of 3u6f by Molmil](/molmil-images/mine/3u6f) | Mouse TREX1 D200N mutant | Descriptor: | 1,4-BUTANEDIOL, 5'-D(*GP*AP*CP*G)-3', MAGNESIUM ION, ... | Authors: | Bailey, S.L, Harvey, S, Perrino, F.W, Hollis, T. | Deposit date: | 2011-10-12 | Release date: | 2011-12-28 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Defects in DNA degradation revealed in crystal structures of TREX1 exonuclease mutations linked to autoimmune disease. Dna Repair, 11, 2012
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3TKI
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![BU of 3tki by Molmil](/molmil-images/mine/3tki) | Crystal structure of Chk1 in complex with inhibitor S25 | Descriptor: | N-(2-aminoethyl)-5-(2-{[4-(morpholin-4-yl)pyridin-2-yl]amino}-1,3-thiazol-5-yl)pyridine-3-carboxamide, SULFATE ION, Serine/threonine-protein kinase Chk1 | Authors: | Yan, Y, Ikuta, M. | Deposit date: | 2011-08-26 | Release date: | 2012-04-11 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Pyridyl aminothiazoles as potent inhibitors of Chk1 with slow dissociation rates. Bioorg.Med.Chem.Lett., 22, 2012
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3TO2
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![BU of 3to2 by Molmil](/molmil-images/mine/3to2) | Structure of HLA-A*0201 complexed with peptide Md3-C9 derived from a clustering region of restricted cytotoxic T lymphocyte epitope from SARS-CoV M protein | Descriptor: | Beta-2-microglobulin, MHC class I antigen, Md3-C9 peptide derived from Membrane glycoprotein | Authors: | Liu, J, Qi, J, Gao, F, Yan, J, Gao, G.F. | Deposit date: | 2011-09-03 | Release date: | 2012-08-29 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Functional and Structural Definition of a Clustering Region of HLA-A2-restricted Cytotoxic T Lymphocyte Epitopes Sci.Technology Rev., 29, 2011
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3U67
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![BU of 3u67 by Molmil](/molmil-images/mine/3u67) | Crystal structure of the N-terminal domain of Hsp90 from Leishmania major(LmjF33.0312)in complex with ADP | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, Heat shock protein 83-1, ... | Authors: | Pizarro, J.C, Wernimont, A.K, Hutchinson, A, Mackenzie, F, Fairlamb, A, Arrowsmith, C.H, Bountra, C, Weigelt, J, Edwards, A.M, Ferguson, M.A.J, Hui, R, Hills, T, Structural Genomics Consortium (SGC) | Deposit date: | 2011-10-12 | Release date: | 2012-05-30 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Exploring the Trypanosoma brucei Hsp83 potential as a target for structure guided drug design. PLoS Negl Trop Dis, 7, 2013
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7VSX
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![BU of 7vsx by Molmil](/molmil-images/mine/7vsx) | Crystal structure of QL-nanoKAZ (Reverse mutant of nanoKAZ with L18Q and V27L) | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, QLnK | Authors: | Tomabechi, Y, Sekine, S, Shirouzu, M, Takamitsu, H, Satoshi, I. | Deposit date: | 2021-10-27 | Release date: | 2022-08-24 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.698 Å) | Cite: | Reverse mutants of the catalytic 19 kDa mutant protein (nanoKAZ/nanoLuc) from Oplophorus luciferase with coelenterazine as preferred substrate. Plos One, 17, 2022
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7F5W
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3UE8
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![BU of 3ue8 by Molmil](/molmil-images/mine/3ue8) | Kynurenine Aminotransferase II Inhibitors | Descriptor: | (5-hydroxy-4-{[(1-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate, CHLORIDE ION, Kynurenine/alpha-aminoadipate aminotransferase, ... | Authors: | Dounay, A.B, Anderson, M, Bechle, B.M, Campbell, B.M, Claffey, M.M, Evdokimov, A, Edelweiss, E, Fonseca, K.R, Gan, X, Ghosh, S, Hayward, M.M, Horner, W, Kim, J.Y, McAllister, L.A, Pandit, J, Paradis, V, Parikh, V.D, Reese, M.R, Rong, S.B, Salafia, M.A, Schuyten, K, Strick, C.A, Tuttle, J.B, Valentine, J, Wang, H, Zawadzke, L.E, Verhoest, P.R. | Deposit date: | 2011-10-28 | Release date: | 2012-02-01 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.22 Å) | Cite: | Discovery of Brain-Penetrant, Irreversible Kynurenine Aminotransferase II Inhibitors for Schizophrenia. ACS Med Chem Lett, 3, 2012
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4BCX
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![BU of 4bcx by Molmil](/molmil-images/mine/4bcx) | gamma 2 adaptin EAR domain crystal structure | Descriptor: | 1,3-PROPANDIOL, AP-1 COMPLEX SUBUNIT GAMMA-LIKE 2, IMIDAZOLE | Authors: | Juergens, M.C, Voros, J, Rautureau, G, Shepherd, D, Pye, V.E, Muldoon, J, Johnson, C.M, Ashcroft, A, Freund, S.M.V, Ferguson, N. | Deposit date: | 2012-10-03 | Release date: | 2013-07-10 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The Hepatitis B Virus Pres1 Domain Hijacks Host Trafficking Proteins by Motif Mimicry. Nat.Chem.Biol., 9, 2013
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3UIW
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![BU of 3uiw by Molmil](/molmil-images/mine/3uiw) | Zebrafish Grx2 (APO) | Descriptor: | GLUTATHIONE, Glutaredoxin 2, SULFATE ION | Authors: | McDonough, M.A, Johansson, C. | Deposit date: | 2011-11-06 | Release date: | 2013-03-27 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.601 Å) | Cite: | A New Mode of Iron-sulfur Cluster Coordination in Glutaredoxins is Crucial for Axonogenesis To be Published
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3UPI
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![BU of 3upi by Molmil](/molmil-images/mine/3upi) | Synthesis of novel 4,5-dihydrofurano indoles and their evaluation as HCV NS5B polymerase inhibitors | Descriptor: | (3S)-6-(2,5-difluorobenzyl)-3-methyl-N-(methylsulfonyl)-8-(2-oxo-1,2-dihydropyridin-3-yl)-3,6-dihydro-2H-furo[2,3-e]indole-7-carboxamide, PHOSPHATE ION, RNA-directed RNA polymerase | Authors: | Velazquez, F, Venkataraman, S, Lesburg, C.A, Duca, J.S, Rosenblum, S.B, Kozlowski, J.A, Njoroge, F.G. | Deposit date: | 2011-11-18 | Release date: | 2012-01-25 | Last modified: | 2012-02-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Synthesis of New 4,5-Dihydrofuranoindoles and Their Evaluation as HCV NS5B Polymerase Inhibitors. Org.Lett., 14, 2012
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3V2M
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![BU of 3v2m by Molmil](/molmil-images/mine/3v2m) | Effect of Sucrose and Glycerol as Cryoprotectans, on the Inhibition of Human Carbonic Anhydrase II | Descriptor: | 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | Aggarwal, M, McKenna, A. | Deposit date: | 2011-12-12 | Release date: | 2012-12-26 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.471 Å) | Cite: | Effect of Sucrose and Glycerol as Cryoprotectans, on the Inhibition of Human Carbonic Anhydrase II To be Published
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4DOB
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![BU of 4dob by Molmil](/molmil-images/mine/4dob) | Ternary complex of DNA polymerase beta with a dideoxy terminated primer and 2'-deoxyguanosine 5'-beta, gamma-monochlororomethylene triphosphate: Stereoselective binding of R-isomer | Descriptor: | 5'-O-[(R)-{[(R)-[(R)-chloro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2'-deoxyguanosine, C C G A C C G C G C A T C A G C, CHLORIDE ION, ... | Authors: | Batra, V.K. | Deposit date: | 2012-02-09 | Release date: | 2012-06-13 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Beta,Gamma-CHF- and beta,gamma-CHCl-dGTP Diastereomers: Synthesis, Discrete (31)P NMR Signatures, and Absolute Configurations of New Stereochemical Probes for DNA Polymerases J.Am.Chem.Soc., 134, 2012
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2FR7
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![BU of 2fr7 by Molmil](/molmil-images/mine/2fr7) | Crystal Structure of Cytochrome P450 CYP199A2 | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, putative cytochrome P450 | Authors: | Rao, Z, Wong, L.L, Xu, F, Bell, S.G. | Deposit date: | 2006-01-19 | Release date: | 2007-01-16 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Crystal structure of CYP199A2, a para-substituted benzoic acid oxidizing cytochrome P450 from Rhodopseudomonas palustris J.Mol.Biol., 383, 2008
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4DOA
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![BU of 4doa by Molmil](/molmil-images/mine/4doa) | Ternary complex of dna polymerase beta with a dideoxy terminated primer and 2'-deoxyguanosine 5'-beta, gamma-monofluoromethylene triphosphate: non-interactive binding of s-isomer | Descriptor: | 2'-deoxy-5'-O-[(R)-{[(R)-[(S)-fluoro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine, C C G A C C G C G C A T C A G C, CHLORIDE ION, ... | Authors: | Batra, V.K. | Deposit date: | 2012-02-09 | Release date: | 2012-06-13 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.051 Å) | Cite: | Beta,gamma-CHF- and beta,gamma-CHCl-dGTP Diastereomers: Synthesis, Discrete (31)P NMR Signatures, and Absolute Configurations of New Stereochemical Probes for DNA Polymerases J.Am.Chem.Soc., 134, 2012
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