1U70
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3NTY
| Crystal structure of AKR1C1 in complex with NADP and 5-Phenyl,3-chlorosalicylic acid | Descriptor: | 5-chloro-4-hydroxybiphenyl-3-carboxylic acid, Aldo-keto reductase family 1 member C1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Dhagat, U, El-Kabbani, O. | Deposit date: | 2010-07-06 | Release date: | 2011-04-13 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Probing the inhibitor selectivity pocket of human 20 alpha-hydroxysteroid dehydrogenase (AKR1C1) with X-ray crystallography and site-directed mutagenesis Bioorg.Med.Chem.Lett., 21, 2011
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1QP0
| PURINE REPRESSOR-HYPOXANTHINE-PALINDROMIC OPERATOR COMPLEX | Descriptor: | DNA (5'-D(*TP*AP*CP*GP*CP*AP*AP*CP*CP*GP*GP*TP*TP*GP*CP*GP*T)-3'), HYPOXANTHINE, PROTEIN (PURINE NUCLEOTIDE SYNTHESIS REPRESSOR) | Authors: | Glasfeld, A, Koehler, A.N, Schumacher, M.A, Brennan, R.G. | Deposit date: | 1999-06-01 | Release date: | 1999-06-07 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | The role of lysine 55 in determining the specificity of the purine repressor for its operators through minor groove interactions. J.Mol.Biol., 291, 1999
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1LGY
| LIPASE II FROM RHIZOPUS NIVEUS | Descriptor: | TRIACYLGLYCEROL LIPASE | Authors: | Kohno, M, Funatsu, J, Mikami, B, Kugimiya, W, Matsuo, T, Morita, Y. | Deposit date: | 1996-05-23 | Release date: | 1996-12-23 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The crystal structure of lipase II from Rhizopus niveus at 2.2 A resolution. J.Biochem.(Tokyo), 120, 1996
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1YYR
| Y305F Trichodiene Synthase: Complex With Mg, Pyrophosphate, and (4R)-7-azabisabolene | Descriptor: | (1S)-N,4-DIMETHYL-N-(4-METHYLPENT-3-ENYL)CYCLOHEX-3-ENAMINIUM, 1,2-ETHANEDIOL, MAGNESIUM ION, ... | Authors: | Vedula, L.S, Rynkiewicz, M.J, Pyun, H.J, Coates, R.M, Cane, D.E, Christianson, D.W. | Deposit date: | 2005-02-25 | Release date: | 2005-03-29 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Molecular Recognition of the Substrate Diphosphate Group Governs Product Diversity in Trichodiene Synthase Mutants. Biochemistry, 44, 2005
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3BET
| Crystal structure of the human carbonic anhydrase II in complex with STX 641 at 1.85 angstroms resolution | Descriptor: | (17beta)-17-(cyanomethyl)-2-methoxyestra-1(10),2,4-trien-3-yl sulfamate, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Di Fiore, A, De Simone, G. | Deposit date: | 2007-11-20 | Release date: | 2008-10-07 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structure-activity relationships of C-17 cyano-substituted estratrienes as anticancer agents J.Med.Chem., 51, 2008
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1QGF
| PORCINE PANCREATIC ELASTASE COMPLEXED WITH (3R, 4S)N-PARA-TOLUENESULPHONYL-3-ETHYL-4-(CARBOXYLIC ACID)PYRROLIDIN-2-ONE | Descriptor: | (2S,3S)-3-FORMYL-2-({[(4-METHYLPHENYL)SULFONYL]AMINO}METHYL)PENTANOIC ACID, CALCIUM ION, ELASTASE, ... | Authors: | Wilmouth, R.C, Kassamally, S, Westwood, N.J, Sheppard, R.J, Claridge, T.D.W, Wright, P.A, Pritchard, G.J, Schofield, C.J. | Deposit date: | 1999-04-27 | Release date: | 1999-12-29 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Mechanistic insights into the inhibition of serine proteases by monocyclic lactams. Biochemistry, 38, 1999
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8FOW
| Ternary complex of CDK2 with small molecule ligands TW8672 and Dinaciclib | Descriptor: | 1,2-ETHANEDIOL, 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-nitrobenzoic acid, 3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-hydroxypyridinium, ... | Authors: | Schonbrunn, E, Sun, L. | Deposit date: | 2023-01-03 | Release date: | 2023-05-31 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Development of allosteric and selective CDK2 inhibitors for contraception with negative cooperativity to cyclin binding. Nat Commun, 14, 2023
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2P66
| Human DNA Polymerase beta complexed with tetrahydrofuran (abasic site) containing DNA | Descriptor: | DNA (5'-D(*CP*CP*GP*AP*CP*AP*GP*CP*GP*CP*AP*TP*CP*AP*GP*C)-3'), DNA (5'-D(*GP*CP*TP*GP*AP*TP*GP*CP*GP*CP*C)-3'), DNA (5'-D(P*(3DR)P*GP*TP*CP*GP*G)-3'), ... | Authors: | Prasad, R, Batra, V.K, Yang, X.-P, Krahn, J.M, Pedersen, L.C, Beard, W.A, Wilson, S.H. | Deposit date: | 2007-03-16 | Release date: | 2007-04-10 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural insight into the DNA Polymerase beta deoxyribose phosphate lyase mechanism DNA REPAIR, 4, 2005
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3B7J
| Crystal structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase(FabZ) from Helicobacter pylori complexed with juglone | Descriptor: | (3R)-hydroxymyristoyl-acyl carrier protein dehydratase, 5-hydroxynaphthalene-1,4-dione, BENZAMIDINE, ... | Authors: | Zhang, L, Kong, Y.H, Wu, D, Shen, X, Jiang, H.L. | Deposit date: | 2007-10-31 | Release date: | 2008-09-02 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Natural product juglone targets three key enzymes from Helicobacter pylori: inhibition assay with crystal structure characterization ACTA PHARMACOL.SIN., 29, 2008
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8FP0
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1QP7
| PURINE REPRESSOR MUTANT-HYPOXANTHINE-PALINDROMIC OPERATOR COMPLEX | Descriptor: | DNA (5'-D(*TP*AP*CP*GP*CP*AP*AP*CP*CP*GP*GP*TP*TP*GP*CP*GP*T)-3'), HYPOXANTHINE, PROTEIN (PURINE NUCLEOTIDE SYNTHESIS REPRESSOR) | Authors: | Glasfeld, A, Koehler, A.N, Schumacher, M.A, Brennan, R.G. | Deposit date: | 1999-06-01 | Release date: | 1999-06-04 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | The role of lysine 55 in determining the specificity of the purine repressor for its operators through minor groove interactions. J.Mol.Biol., 291, 1999
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3H55
| Crystal Structure of human alpha-N-acetylgalactosaminidase, Complex with Galactose | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Alpha-N-acetylgalactosaminidase, ... | Authors: | Clark, N.E, Garman, S.C. | Deposit date: | 2009-04-21 | Release date: | 2009-10-20 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | The 1.9 a structure of human alpha-N-acetylgalactosaminidase: The molecular basis of Schindler and Kanzaki diseases J.Mol.Biol., 393, 2009
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1QQA
| PURINE REPRESSOR MUTANT-HYPOXANTHINE-PALINDROMIC OPERATOR COMPLEX | Descriptor: | DNA (5'-D(*TP*AP*CP*GP*CP*AP*AP*GP*CP*GP*CP*TP*TP*GP*CP*GP*T)-3'), HYPOXANTHINE, PROTEIN (PURINE NUCLEOTIDE SYNTHESIS REPRESSOR) | Authors: | Glasfeld, A, Koehler, A.N, Schumacher, M.A, Brennan, R.G. | Deposit date: | 1999-06-01 | Release date: | 1999-06-09 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | The role of lysine 55 in determining the specificity of the purine repressor for its operators through minor groove interactions. J.Mol.Biol., 291, 1999
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1LV0
| Crystal structure of the Rab effector guanine nucleotide dissociation inhibitor (GDI) in complex with a geranylgeranyl (GG) peptide | Descriptor: | GERAN-8-YL GERAN, RAB GDP disossociation inhibitor alpha, SULFATE ION | Authors: | An, Y, Shao, Y, Alory, C, Matteson, J, Sakisaka, T, Chen, W, Gibbs, R.A, Wilson, I.A, Balch, W.E. | Deposit date: | 2002-05-23 | Release date: | 2003-08-05 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Geranylgeranyl switching regulates GDI-Rab GTPase recycling. Structure, 11, 2003
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1ZOM
| Crystal Structure of the Catalytic Domain of Coagulation Factor XI in complex with a peptidomimetic Inhibitor | Descriptor: | (S)-2-(3-((R)-1-(4-BROMOPHENYL)ETHYL)UREIDO)-N-((S)-1-((S)-5-GUANIDINO-1-OXO-1-(THIAZOL-2-YL)PENTAN-2-YLAMINO)-3-METHYL-1-OXOBUTAN-2-YL)-5-UREIDOPENTANAMIDE, Coagulation factor XI, SULFATE ION | Authors: | Lin, J, Deng, H, Jin, L, Pandey, P, Rynkiewicz, M, Bibbins, F, Cantin, S, Quinn, J, Magee, S, Gorga, J. | Deposit date: | 2005-05-13 | Release date: | 2006-05-23 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Design, synthesis, and biological evaluation of peptidomimetic inhibitors of factor XIa as novel anticoagulants. J.Med.Chem., 49, 2006
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1BVQ
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1QR8
| INHIBITION OF HIV-1 INFECTIVITY BY THE GP41 CORE: ROLE OF A CONSERVED HYDROPHOBIC CAVITY IN MEMBRANE FUSION | Descriptor: | GP41 ENVELOPE PROTEIN | Authors: | Ji, H, Shu, W, Burling, F.T, Jiang, S.B, Lu, M. | Deposit date: | 1999-06-18 | Release date: | 1999-11-26 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Inhibition of human immunodeficiency virus type 1 infectivity by the gp41 core: role of a conserved hydrophobic cavity in membrane fusion. J.Virol., 73, 1999
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1QRB
| PLASTICITY AND STERIC STRAIN IN A PARALLEL BETA-HELIX: RATIONAL MUTATIONS IN P22 TAILSPIKE PROTEIN | Descriptor: | PROTEIN (TAILSPIKE-PROTEIN) | Authors: | Schuler, B, Furst, F, Osterroth, F, Steinbacher, S, Huber, R, Seckler, R. | Deposit date: | 1999-06-12 | Release date: | 2000-04-12 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Plasticity and steric strain in a parallel beta-helix: rational mutations in the P22 tailspike protein. Proteins, 39, 2000
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1M03
| Mutant Streptomyces plicatus beta-hexosaminidase (D313A) in complex with product (GlcNAc) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Beta-N-acetylhexosaminidase, CHLORIDE ION, ... | Authors: | Williams, S.J, Mark, B.L, Vocadlo, D.J, James, M.N.G, Withers, S.G. | Deposit date: | 2002-06-11 | Release date: | 2002-12-11 | Last modified: | 2021-10-27 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Aspartate 313 in the Streptomyces plicatus hexosaminidase plays a critical
role in substrate-assisted catalysis by orienting the 2-acetamido group
and stabilizing the transition state. J.Biol.Chem., 277, 2002
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1M27
| Crystal structure of SAP/FynSH3/SLAM ternary complex | Descriptor: | CITRATE ANION, Proto-oncogene tyrosine-protein kinase FYN, SH2 domain protein 1A, ... | Authors: | Chan, B, Griesbach, J, Song, H.K, Poy, F, Terhorst, C, Eck, M.J. | Deposit date: | 2002-06-21 | Release date: | 2003-05-06 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | SAP couples Fyn to SLAM immune receptors. NAT.CELL BIOL., 5, 2003
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1QDA
| Crystal structure of epidoxorubicin-formaldehyde virtual crosslink of DNA | Descriptor: | 4'-EPIDOXORUBICIN, 5' -D(CP*GP*CP*(G49)P*CP*GP)-3' | Authors: | Podell, E.R, Harrington, D.J, Taatjes, D.J, Koch, T.H. | Deposit date: | 1999-05-17 | Release date: | 1999-09-15 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystal structure of epidoxorubicin-formaldehyde virtual crosslink of DNA and evidence for its formation in human breast-cancer cells. Acta Crystallogr.,Sect.D, 55, 1999
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6X3Q
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8TAB
| RTA-PD00589 | Descriptor: | 1,2-ETHANEDIOL, 4H,5H-naphtho[1,2-b]thiophene-2-carboxylic acid, CHLORIDE ION, ... | Authors: | Rudolph, M.J, Tumer, N. | Deposit date: | 2023-06-27 | Release date: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Structure-based design and optimization of a new class of small molecule inhibitors targeting the P-stalk binding pocket of ricin. Bioorg.Med.Chem., 100, 2024
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8T9V
| RTA-RUNT-59 complex structure | Descriptor: | (9aP)-7-fluoro-4,5-dihydronaphtho[1,2-b]thiophene-2-carboxylic acid, NONAETHYLENE GLYCOL, Ricin | Authors: | Rudolph, M.J, Tumer, N. | Deposit date: | 2023-06-26 | Release date: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.945 Å) | Cite: | Structure-based design and optimization of a new class of small molecule inhibitors targeting the P-stalk binding pocket of ricin. Bioorg.Med.Chem., 100, 2024
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