4DES
 
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4DJY
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4DLZ
 | | H-Ras Set 2 Ca(OAc)2/DTE, ordered off | | Descriptor: | (2R,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, CALCIUM ION, GTPase HRas, ... | | Authors: | Holzapfel, G, Mattos, C. | | Deposit date: | 2012-02-06 | | Release date: | 2012-08-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.662 Å) | | Cite: | Shift in the Equilibrium between On and Off States of the Allosteric Switch in Ras-GppNHp Affected by Small Molecules and Bulk Solvent Composition.
Biochemistry, 51, 2012
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4DM1
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4DQR
 | | Ternary complex of Bacillus DNA Polymerase I Large Fragment E658A, DNA duplex, and rCTP (paired with dG of template) in presence of Mn2+ | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CYTIDINE-5'-TRIPHOSPHATE, DNA (5'-D(*CP*AP*TP*GP*GP*GP*AP*GP*TP*CP*AP*GP*G)-3'), ... | | Authors: | Wang, W, Beese, L.S. | | Deposit date: | 2012-02-16 | | Release date: | 2012-06-06 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural factors that determine selectivity of a high fidelity DNA polymerase for deoxy-, dideoxy-, and ribonucleotides.
J.Biol.Chem., 287, 2012
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4DBW
 | | Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 (AKR1C3) in complex with NADP+ and 2'-desmethyl-indomethacin | | Descriptor: | Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, [1-(4-chlorobenzoyl)-5-methoxy-1H-indol-3-yl]acetic acid | | Authors: | Chen, M, Christianson, D.W, Marnett, L.J, Penning, T.M. | | Deposit date: | 2012-01-16 | | Release date: | 2013-03-06 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.802 Å) | | Cite: | Development of potent and selective indomethacin analogues for the inhibition of AKR1C3 (Type 5 17 beta-hydroxysteroid dehydrogenase/prostaglandin F synthase) in castrate-resistant prostate cancer.
J.Med.Chem., 56, 2013
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4DRQ
 | | Exploration of Pipecolate Sulfonamides as Binders of the FK506-Binding Proteins 51 and 52: Complex of FKBP51 with 2-(3-((R)-1-((S)-1-(3,5-dichlorophenylsulfonyl)piperidine-2-carbonyloxy)-3-(3,4-dimethoxy -phenyl)propyl)phenoxy)acetic acid | | Descriptor: | Peptidyl-prolyl cis-trans isomerase FKBP5, {3-[(1S)-1-[({(2S)-1-[(3,5-dichlorophenyl)sulfonyl]piperidin-2-yl}carbonyl)oxy]-3-(3,4-dimethoxyphenyl)propyl]phenoxy}acetic acid | | Authors: | Gopalakrishnan, R, Kozany, C, Wang, Y, Hoogeland, B, Bracher, A, Hausch, F, Schneider, S. | | Deposit date: | 2012-02-17 | | Release date: | 2012-04-18 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Exploration of Pipecolate Sulfonamides as Binders of the FK506-Binding Proteins 51 and 52.
J.Med.Chem., 55, 2012
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4DEG
 | | Crystal structure of c-Met in complex with triazolopyridazine inhibitor 2 | | Descriptor: | 7-methoxy-N-{[6-(3-methyl-1,2-thiazol-5-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl}-1,5-naphthyridin-4-amine, Hepatocyte growth factor receptor | | Authors: | Whittington, D.A, Bellon, S.F, Long, A.M. | | Deposit date: | 2012-01-20 | | Release date: | 2012-05-30 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery and optimization of a potent and selective triazolopyridinone series of c-Met inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
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4DGG
 | | c-SRC kinase domain in complex with RM-1-176 | | Descriptor: | 3-{6-[(3-chlorobenzyl)oxy]naphthalen-2-yl}-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Proto-oncogene tyrosine-protein kinase Src | | Authors: | Merritt, E.A, Larson, E.T. | | Deposit date: | 2012-01-25 | | Release date: | 2012-10-10 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Active site profiling reveals coupling between domains in SRC-family kinases.
Nat.Chem.Biol., 9, 2013
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4DI4
 | | Crystal structure of a 3:1 complex of Treponema pallidum TatP(T) (Tp0957) bound to TatT (Tp0956) | | Descriptor: | TETRAETHYLENE GLYCOL, TRIETHYLENE GLYCOL, TatP(T) (Tp0957), ... | | Authors: | Brautigam, C.A, Deka, R.K, Norgard, M.V. | | Deposit date: | 2012-01-30 | | Release date: | 2012-05-23 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.714 Å) | | Cite: | Structural and Thermodynamic Characterization of the Interaction between Two Periplasmic Treponema pallidum Lipoproteins that are Components of a TPR-Protein-Associated TRAP Transporter (TPAT).
J.Mol.Biol., 420, 2012
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4DKT
 | | Crystal structure of human peptidylarginine deiminase 4 in complex with N-acetyl-L-threonyl-L-alpha-aspartyl-N5-[(1E)-2-fluoroethanimidoyl]-L-ornithinamide | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, Protein-arginine deiminase type-4, ... | | Authors: | Jones, J.E, Slack, J.L, Fang, P, Zhang, X, Subramanian, V, Causey, C.P, Coonrod, S.A, Guo, M, Thompson, P.R. | | Deposit date: | 2012-02-04 | | Release date: | 2012-02-29 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.98 Å) | | Cite: | Synthesis and Screening of a Haloacetamidine Containing Library To Identify PAD4 Selective Inhibitors.
Acs Chem.Biol., 7, 2012
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4DPG
 | | Crystal Structure of Human LysRS: P38/AIMP2 Complex I | | Descriptor: | ALANINE, Aminoacyl tRNA synthase complex-interacting multifunctional protein 2, DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER, ... | | Authors: | Fang, P, Wang, J, Bennett, S.P, Guo, M. | | Deposit date: | 2012-02-13 | | Release date: | 2013-02-13 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.844 Å) | | Cite: | Structural Switch of Lysyl-tRNA Synthetase between Translation and Transcription.
Mol.Cell, 49, 2013
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4DN9
 | | CRYSTAL STRUCTURE OF putative Antibiotic biosynthesis monooxygenase from Chloroflexus aurantiacus J-10-fl | | Descriptor: | 1,4-DIETHYLENE DIOXIDE, Antibiotic biosynthesis monooxygenase, SULFATE ION | | Authors: | Malashkevich, V.N, Bhosle, R, Toro, R, Seidel, R, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC) | | Deposit date: | 2012-02-08 | | Release date: | 2012-02-22 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | CRYSTAL STRUCTURE OF putative Antibiotic biosynthesis monooxygenase from Chloroflexus aurantiacus J-10-fl
To be Published
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4DP3
 | | Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with P218 and NADPH | | Descriptor: | 3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid, Bifunctional dihydrofolate reductase-thymidylate synthase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Yuthavong, Y, Vilaivan, T, Kamchonwongpaisan, S, Charman, S.A, McLennan, D.N, White, K.L, Vivas, L, Bongard, E, Chitnumsub, P, Tarnchompoo, B, Thongphanchang, C, Taweechai, S, Vanichtanakul, J, Arwon, U, Fantauzzi, P, Yuvaniyama, J, Charman, W.N, Matthews, D. | | Deposit date: | 2012-02-13 | | Release date: | 2012-11-14 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Malarial dihydrofolate reductase as a paradigm for drug development against a resistance-compromised target
Proc.Natl.Acad.Sci.USA, 109, 2012
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4DUF
 | | cytochrome P450 BM3h-2G9 MRI sensor bound to serotonin | | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, SEROTONIN, cytochrome P450 BM3 variant 2G9 | | Authors: | Brustad, E.M, Lelyveld, V.S, Snow, C.D, Crook, N, Martinez, F.M, Scholl, T.J, Jasanoff, A, Arnold, F.H. | | Deposit date: | 2012-02-21 | | Release date: | 2012-06-13 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-guided directed evolution of highly selective p450-based magnetic resonance imaging sensors for dopamine and serotonin.
J.Mol.Biol., 422, 2012
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4DQC
 | | Crystal Structure of (G16C/L38C) HIV-1 Protease in Complex with DRV | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Aspartyl protease, GLYCEROL, ... | | Authors: | Schiffer, C.A, Mittal, S. | | Deposit date: | 2012-02-15 | | Release date: | 2012-03-07 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Hydrophobic core flexibility modulates enzyme activity in HIV-1 protease.
J.Am.Chem.Soc., 134, 2012
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4DQI
 | | Ternary complex of Bacillus DNA Polymerase I Large Fragment, DNA duplex, and dCTP (paired with dG of template) | | Descriptor: | 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE, DNA (5'-D(*C*AP*TP*GP*GP*GP*AP*GP*TP*CP*AP*GP*G)-3'), DNA (5'-D(*CP*CP*TP*GP*AP*CP*TP*CP*(DOC))-3'), ... | | Authors: | Wang, W, Beese, L.S. | | Deposit date: | 2012-02-15 | | Release date: | 2012-06-06 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Structural factors that determine selectivity of a high fidelity DNA polymerase for deoxy-, dideoxy-, and ribonucleotides.
J.Biol.Chem., 287, 2012
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4DRN
 | | EVALUATION OF SYNTHETIC FK506 ANALOGS AS LIGANDS FOR FKBP51 AND FKBP52: COMPLEX OF FKBP51 WITH {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-{[(1S,2R)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid | | Descriptor: | Peptidyl-prolyl cis-trans isomerase FKBP5, {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-{[(1S,2R)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid | | Authors: | Gopalakrishnan, R, Kozany, C, Gaali, S, Kress, C, Hoogeland, B, Bracher, A, Hausch, F. | | Deposit date: | 2012-02-17 | | Release date: | 2012-05-16 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.069 Å) | | Cite: | Evaluation of Synthetic FK506 Analogues as Ligands for the FK506-Binding Proteins 51 and 52.
J.Med.Chem., 55, 2012
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4DS5
 | | Ternary complex of Bacillus DNA Polymerase I Large Fragment, DNA duplex, and rCTP in presence of Mg2+ | | Descriptor: | DNA (5'-D(*CP*AP*TP*GP*GP*GP*AP*GP*TP*CP*AP*GP*G)-3'), DNA (5'-D(*CP*CP*TP*GP*AP*CP*TP*CP*C)-3'), DNA polymerase, ... | | Authors: | Wang, W, Beese, L.S. | | Deposit date: | 2012-02-17 | | Release date: | 2012-06-06 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Structural factors that determine selectivity of a high fidelity DNA polymerase for deoxy-, dideoxy-, and ribonucleotides.
J.Biol.Chem., 287, 2012
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4DAF
 | | Crystal structure of B. anthracis DHPS with compound 19 | | Descriptor: | (2R)-2-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)propanoic acid, Dihydropteroate Synthase, SULFATE ION | | Authors: | Hammoudeh, D, Lee, R.E, White, S.W. | | Deposit date: | 2012-01-12 | | Release date: | 2012-04-04 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.501 Å) | | Cite: | Structure-Based Design of Novel Pyrimido[4,5-c]pyridazine Derivatives as Dihydropteroate Synthase Inhibitors with Increased Affinity.
Chemmedchem, 7, 2012
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4DAU
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4DUB
 | | cytochrome P450 BM3h-9D7 MRI sensor bound to dopamine | | Descriptor: | L-DOPAMINE, PROTOPORPHYRIN IX CONTAINING FE, cytochrome P450 BM3 variant 9D7 | | Authors: | Brustad, E.M, Lelyveld, V.S, Snow, C.D, Crook, N, Martinez, F.M, Scholl, T.J, Jasanoff, A, Arnold, F.H. | | Deposit date: | 2012-02-21 | | Release date: | 2012-06-13 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure-guided directed evolution of highly selective p450-based magnetic resonance imaging sensors for dopamine and serotonin.
J.Mol.Biol., 422, 2012
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4DUZ
 | | Crystal structure of the Thermus thermophilus 30S ribosomal subunit with a 16S rRNA mutation, U13C, bound with streptomycin | | Descriptor: | 16S rRNA, MAGNESIUM ION, STREPTOMYCIN, ... | | Authors: | Demirci, H, Murphy IV, F, Murphy, E, Gregory, S.T, Dahlberg, A.E, Jogl, G. | | Deposit date: | 2012-02-22 | | Release date: | 2013-02-27 | | Method: | X-RAY DIFFRACTION (3.651 Å) | | Cite: | A structural basis for streptomycin resistance
To be Published
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4DGD
 | | TRIMCyp cyclophilin domain from Macaca mulatta: H70C mutant | | Descriptor: | GLYCEROL, TRIMCyp | | Authors: | Caines, M.E.C, Bichel, K, Price, A.J, McEwan, W.A, James, L.C. | | Deposit date: | 2012-01-25 | | Release date: | 2012-02-08 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Diverse HIV viruses are targeted by a conformationally dynamic antiviral.
Nat.Struct.Mol.Biol., 19, 2012
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4DX3
 | | Crystal structure of an enolase (mandelate racemase subgroup, target EFI-502086) from Agrobacterium tumefaciens, with a succinimide residue | | Descriptor: | CHLORIDE ION, GLYCEROL, Mandelate racemase / muconate lactonizing enzyme family protein | | Authors: | Vetting, M.W, Bouvier, J.T, Toro, R, Bhosle, R, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Sojitra, S, Imker, H.J, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2012-02-27 | | Release date: | 2012-04-18 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Crystal structure of an enolase (mandelate racemase subgroup, target EFI-502086) from Agrobacterium tumefaciens, with a succinimide residue
to be published
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