2QYB
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2EC9
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![BU of 2ec9 by Molmil](/molmil-images/mine/2ec9) | Crystal structure analysis of human Factor VIIa , Souluble tissue factor complexed with BCX-3607 | Descriptor: | 1,5-anhydro-D-glucitol, 2'-((5-CARBAMIMIDOYLPYRIDIN-2-YLAMINO)METHYL)-4-(ISOBUTYLCARBAMOYL)-4'-VINYLBIPHENYL-2-CARBOXYLIC ACID, CALCIUM ION, ... | Authors: | Raman, K, Yarlagadda, B. | Deposit date: | 2007-02-13 | Release date: | 2008-02-19 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Probing the S2 site of factor VIIa to generate potent and selective inhibitors: the structure of BCX-3607 in complex with tissue factor-factor VIIa. Acta Crystallogr.,Sect.D, 63, 2007
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2QMX
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![BU of 2qmx by Molmil](/molmil-images/mine/2qmx) | The crystal structure of L-Phe inhibited prephenate dehydratase from Chlorobium tepidum TLS | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, PHENYLALANINE, ... | Authors: | Tan, K, Li, H, Clancy, S, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2007-07-17 | Release date: | 2007-08-07 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structures of open (R) and close (T) states of prephenate dehydratase (PDT) - implication of allosteric regulation by L-phenylalanine. J.Struct.Biol., 162, 2008
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4QEG
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1PBR
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![BU of 1pbr by Molmil](/molmil-images/mine/1pbr) | STRUCTURE OF 16S RIBOSOMAL RNA, NMR, MINIMIZED AVERAGE STRUCTURE | Descriptor: | 16S RIBOSOMAL RNA, 2,6-diamino-2,6-dideoxy-beta-L-idopyranose-(1-3)-beta-D-ribofuranose, 2-DEOXYSTREPTAMINE, ... | Authors: | Fourmy, D, Recht, M.I, Blanchard, S, Puglisi, J.D. | Deposit date: | 1996-09-12 | Release date: | 1997-09-17 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | Structure of the A site of Escherichia coli 16S ribosomal RNA complexed with an aminoglycoside antibiotic. Science, 274, 1996
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8P1O
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![BU of 8p1o by Molmil](/molmil-images/mine/8p1o) | Solubilizer tag effect on PD-L1/inhibitor binding properties for m-terphenyl derivatives | Descriptor: | (3~{R})-1-[[4-[2-chloranyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-methoxy-phenyl]methyl]-~{N}-(2-hydroxyethyl)pyrrolidine-3-carboxamide, CHLORIDE ION, Programmed cell death 1 ligand 1, ... | Authors: | Plewka, J, Magiera-Mularz, K, Surmiak, E, Kalinowska-Tluscik, J, Holak, T.A. | Deposit date: | 2023-05-12 | Release date: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Solubilizer Tag Effect on PD-L1/Inhibitor Binding Properties for m -Terphenyl Derivatives. Acs Med.Chem.Lett., 15, 2024
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6GN0
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![BU of 6gn0 by Molmil](/molmil-images/mine/6gn0) | Exoenzyme S from Pseudomonas aeruginosa in complex with human 14-3-3 protein beta, tetrameric crystal form | Descriptor: | 14-3-3 protein beta/alpha, Exoenzyme S | Authors: | Karlberg, T, Pinto, A.F, Hornyak, P, Nareoja, K, Schuler, H. | Deposit date: | 2018-05-29 | Release date: | 2018-09-26 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3.24 Å) | Cite: | 14-3-3 proteins activate Pseudomonas exotoxins-S and -T by chaperoning a hydrophobic surface. Nat Commun, 9, 2018
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6GNN
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![BU of 6gnn by Molmil](/molmil-images/mine/6gnn) | Exoenzyme T from Pseudomonas aeruginosa in complex with human 14-3-3 protein beta, tetrameric crystal form bound to STO1101 | Descriptor: | 14-3-3 protein beta/alpha, 3-(12-oxidanylidene-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9-trien-10-yl)propanoic acid, Exoenzyme T | Authors: | Karlberg, T, Pinto, A.F, Hornyak, P, Thorsell, A.G, Nareoja, K, Schuler, H. | Deposit date: | 2018-05-31 | Release date: | 2018-09-26 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3.79 Å) | Cite: | 14-3-3 proteins activate Pseudomonas exotoxins-S and -T by chaperoning a hydrophobic surface. Nat Commun, 9, 2018
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6GN8
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![BU of 6gn8 by Molmil](/molmil-images/mine/6gn8) | Exoenzyme S from Pseudomonas aeruginosa in complex with human 14-3-3 protein beta, trimeric crystal form | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 14-3-3 protein beta/alpha, Exoenzyme S | Authors: | Karlberg, T, Pinto, A.F, Hornyak, P, Thorsell, A.G, Nareoja, K, Schuler, H. | Deposit date: | 2018-05-30 | Release date: | 2018-09-26 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | 14-3-3 proteins activate Pseudomonas exotoxins-S and -T by chaperoning a hydrophobic surface. Nat Commun, 9, 2018
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5WJD
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![BU of 5wjd by Molmil](/molmil-images/mine/5wjd) | Crystal structure of Naa80 bound to acetyl-CoA | Descriptor: | ACETYL COENZYME *A, CG8481, isoform B, ... | Authors: | Goris, M, Magin, R.S, Marmorstein, R, Arnesen, T. | Deposit date: | 2017-07-21 | Release date: | 2018-03-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.001 Å) | Cite: | Structural determinants and cellular environment define processed actin as the sole substrate of the N-terminal acetyltransferase NAA80. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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4JU3
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![BU of 4ju3 by Molmil](/molmil-images/mine/4ju3) | Crystal structure of hcv ns5b polymerase in complex with compound 8 | Descriptor: | 5-(4-carboxyphenoxy)-2-{[(4-methylphenyl)sulfonyl]amino}benzoic acid, Genome polyprotein, MAGNESIUM ION | Authors: | Coulombe, R. | Deposit date: | 2013-03-24 | Release date: | 2013-11-27 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Anthranilic acid-based Thumb Pocket 2 HCV NS5B polymerase inhibitors with sub-micromolar potency in the cell-based replicon assay. Bioorg.Med.Chem.Lett., 23, 2013
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8ADE
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7VDQ
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![BU of 7vdq by Molmil](/molmil-images/mine/7vdq) | The structure of cyclin-dependent kinase 5 (CDK5) in complex with p25 and Compound 7 | Descriptor: | 2-[[7-[[2-fluoranyl-4-[3-(hydroxymethyl)pyrazol-1-yl]phenyl]amino]-1,6-naphthyridin-2-yl]-(1-methylpiperidin-4-yl)amino]ethanoic acid, Cyclin-dependent kinase 5 activator 1, p25, ... | Authors: | Malojcic, G, Clugston, S.L, Daniels, M, Harmange, J.C, Ledeborer, M. | Deposit date: | 2021-09-07 | Release date: | 2022-03-09 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.91 Å) | Cite: | Discovery and Optimization of Highly Selective Inhibitors of CDK5. J.Med.Chem., 65, 2022
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7VDS
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![BU of 7vds by Molmil](/molmil-images/mine/7vds) | The structure of cyclin-dependent kinase 5 (CDK5) in complex with p25 and Compound 24 | Descriptor: | 1,2-ETHANEDIOL, 5-fluoranyl-4-[[2-[(1R)-1-(1-methylpiperidin-4-yl)-1-oxidanyl-ethyl]-1,6-naphthyridin-7-yl]amino]-2-morpholin-4-yl-benzenecarbonitrile, CHLORIDE ION, ... | Authors: | Malojcic, G, Clugston, S.L, Daniels, M, Harmange, J.C, Ledeborer, M. | Deposit date: | 2021-09-07 | Release date: | 2022-03-09 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.05 Å) | Cite: | Discovery and Optimization of Highly Selective Inhibitors of CDK5. J.Med.Chem., 65, 2022
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7VDR
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![BU of 7vdr by Molmil](/molmil-images/mine/7vdr) | The structure of cyclin-dependent kinase 5 (CDK5) in complex with p25 and Compound 13 | Descriptor: | (1R)-1-[7-[(2-fluoranyl-4-pyrazol-1-yl-phenyl)amino]-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol, 1,2-ETHANEDIOL, Cyclin-dependent kinase 5 activator 1, ... | Authors: | Malojcic, G, Clugston, S.L, Daniels, M, Harmange, J.C, Ledeborer, M. | Deposit date: | 2021-09-07 | Release date: | 2022-03-09 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Discovery and Optimization of Highly Selective Inhibitors of CDK5. J.Med.Chem., 65, 2022
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7VDP
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![BU of 7vdp by Molmil](/molmil-images/mine/7vdp) | The structure of cyclin-dependent kinase 5 (CDK5) in complex with p25 and Compound 1 | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Cyclin-dependent kinase 5 activator 1, ... | Authors: | Malojcic, G, Clugston, S.L, Daniels, M, Harmange, J.C, Ledeborer, M. | Deposit date: | 2021-09-07 | Release date: | 2022-03-09 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Discovery and Optimization of Highly Selective Inhibitors of CDK5. J.Med.Chem., 65, 2022
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7VDU
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![BU of 7vdu by Molmil](/molmil-images/mine/7vdu) | The structure of cyclin-dependent kinase 2 (CDK2) in complex with Compound 1 | Descriptor: | Cyclin-dependent kinase 2, [1-[3-fluoranyl-4-[(2-piperidin-4-yloxy-1,6-naphthyridin-7-yl)amino]phenyl]pyrazol-3-yl]methanol | Authors: | Malojcic, G, Clugston, S.L, Daniels, M, Harmange, J.C, Ledeborer, M. | Deposit date: | 2021-09-07 | Release date: | 2022-03-09 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Discovery and Optimization of Highly Selective Inhibitors of CDK5. J.Med.Chem., 65, 2022
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3B2Z
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![BU of 3b2z by Molmil](/molmil-images/mine/3b2z) | Crystal Structure of ADAMTS4 (apo form) | Descriptor: | ADAMTS-4, CALCIUM ION, ZINC ION | Authors: | Mosyak, L, Stahl, M, Somers, W. | Deposit date: | 2007-10-19 | Release date: | 2007-12-25 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Crystal structures of the two major aggrecan degrading enzymes, ADAMTS4 and ADAMTS5. Protein Sci., 17, 2008
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2WHO
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8R6Q
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![BU of 8r6q by Molmil](/molmil-images/mine/8r6q) | Co-crystal structure of PD-L1 with low molecular weight inhibitor | Descriptor: | (3~{R})-1-[[4-[2-chloranyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-methoxy-phenyl]methyl]-~{N}-(2-hydroxyethyl)pyrrolidine-3-carboxamide, CHLORIDE ION, Programmed cell death 1 ligand 1, ... | Authors: | Plewka, J, Surmiak, E, Magiera-Mularz, K, Kalinowska-Tluscik, J. | Deposit date: | 2023-11-22 | Release date: | 2024-01-17 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Solubilizer Tag Effect on PD-L1/Inhibitor Binding Properties for m -Terphenyl Derivatives. Acs Med.Chem.Lett., 15, 2024
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1N5B
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5WJE
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![BU of 5wje by Molmil](/molmil-images/mine/5wje) | Crystal structure of Naa80 bound to a bisubstrate analogue | Descriptor: | Actin N-terminus peptide, CARBOXYMETHYL COENZYME *A, CG8481, ... | Authors: | Goris, M, Magin, R.S, Marmorstein, R, Arnesen, T. | Deposit date: | 2017-07-21 | Release date: | 2018-03-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.765 Å) | Cite: | Structural determinants and cellular environment define processed actin as the sole substrate of the N-terminal acetyltransferase NAA80. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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4AFE
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![BU of 4afe by Molmil](/molmil-images/mine/4afe) | Nek2 bound to hybrid compound 21 | Descriptor: | 1,2-ETHANEDIOL, 4-(2-AMINO-5-{4-[(DIMETHYLAMINO)METHYL]THIOPHEN-2-YL}PYRIDIN-3-YL)-2-{[(1R,2Z)-4,4,4-TRIFLUORO-1-METHYLBUT-2-EN-1-YL]OXY}BENZAMIDE, SERINE/THREONINE-PROTEIN KINASE NEK2 | Authors: | Yeoh, S, Innocenti, P, Hoelder, S, Bayliss, R. | Deposit date: | 2012-01-19 | Release date: | 2012-04-25 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.597 Å) | Cite: | Design of Potent and Selective Hybrid Inhibitors of the Mitotic Kinase Nek2: Structure-Activity Relationship, Structural Biology, and Cellular Activity. J.Med.Chem., 55, 2012
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2XK3
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![BU of 2xk3 by Molmil](/molmil-images/mine/2xk3) | Structure of Nek2 bound to Aminopyrazine compound 35 | Descriptor: | 4-[3-AMINO-6-(3-ETHYLTHIOPHEN-2-YL)PYRAZIN-2-YL]CYCLOHEXANE-1-CARBOXYLIC ACID, CHLORIDE ION, SERINE/THREONINE-PROTEIN KINASE NEK2 | Authors: | Mas-Droux, C, Bayliss, R. | Deposit date: | 2010-07-07 | Release date: | 2010-10-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Aminopyrazine Inhibitors Binding to an Unusual Inactive Conformation of the Mitotic Kinase Nek2: Sar and Structural Characterization. J.Med.Chem., 53, 2010
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2XK4
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![BU of 2xk4 by Molmil](/molmil-images/mine/2xk4) | Structure of Nek2 bound to aminopyrazine compound 17 | Descriptor: | 4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-ethoxybenzoic acid, CHLORIDE ION, SERINE/THREONINE-PROTEIN KINASE NEK2 | Authors: | Mas-Droux, C, Bayliss, R. | Deposit date: | 2010-07-07 | Release date: | 2010-10-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Aminopyrazine Inhibitors Binding to an Unusual Inactive Conformation of the Mitotic Kinase Nek2: Sar and Structural Characterization. J.Med.Chem., 53, 2010
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