4DKR
| Crystal structure of clade A/E 93TH057 HIV-1 gp120 core in complex with AWS-I-169 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, HIV-1 gp120 core, ... | Authors: | Kwon, Y.D, LaLonde, J.M, Jones, D.M, Sun, A.W, Courter, J.R, Soeta, T, Kobayashi, T, Princiotto, A.M, Wu, X, Mascola, J, Schon, A, Freire, E, Sodroski, J, Madani, N, Smith III, A.B, Kwong, P.D. | Deposit date: | 2012-02-03 | Release date: | 2012-05-02 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure-Based Design, Synthesis, and Characterization of Dual Hotspot Small-Molecule HIV-1 Entry Inhibitors. J.Med.Chem., 55, 2012
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4DLT
| H-Ras Set 2 Ca(OAc)2, on | Descriptor: | ACETATE ION, 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 (1.699 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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2FOY
| Human Carbonic Anhydrase I complexed with a two-prong inhibitor | Descriptor: | Carbonic anhydrase 1, ZINC ION, {2,2'-[(2-{[4-(AMINOSULFONYL)BENZOYL]AMINO}ETHYL)IMINO]DIACETATO(2-)-KAPPAO}COPPER | Authors: | Jude, K.M, Banerjee, A.L, Haldar, M.K, Manokaran, S, Roy, B, Mallik, S, Srivastava, D.K, Christianson, D.W. | Deposit date: | 2006-01-14 | Release date: | 2006-04-04 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Ultrahigh resolution crystal structures of human carbonic anhydrases I and II complexed with two-prong inhibitors reveal the molecular basis of high affinity. J.Am.Chem.Soc., 128, 2006
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4DK5
| Crystal structure of human PI3K-gamma in complex with a pyridyl-triazine inhibitor | Descriptor: | 4-(2-[(6-methoxypyridin-3-yl)amino]-5-{[4-(methylsulfonyl)piperazin-1-yl]methyl}pyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | Authors: | Whittington, D.A, Tang, J, Yakowec, P. | Deposit date: | 2012-02-03 | Release date: | 2012-05-16 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Structure-based design of a novel series of potent, selective inhibitors of the class I phosphatidylinositol 3-kinases. J.Med.Chem., 55, 2012
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4DL8
| Crystal structure of Trypanosoma brucei dUTPase with dUMP, planar [AlF3-OPO3] transition state analogue, Mg2+, and Na+ | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, ALUMINUM FLUORIDE, Deoxyuridine triphosphatase, ... | Authors: | Hemsworth, G.R, Gonzalez-Pacanowska, D, Wilson, K.S. | Deposit date: | 2012-02-06 | Release date: | 2013-08-07 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.698 Å) | Cite: | On the catalytic mechanism of dimeric dUTPases. Biochem.J., 456, 2013
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3Q3J
| Crystal structure of plexin A2 RBD in complex with Rnd1 | Descriptor: | MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, Plexin-A2, ... | Authors: | Wang, H, Tempel, W, Tong, Y, Guan, X, Shen, L, Buren, L, Zhang, N, Wernimont, A.K, Crombet, L, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Park, H, Structural Genomics Consortium (SGC) | Deposit date: | 2010-12-21 | Release date: | 2011-01-12 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.971 Å) | Cite: | Crystal structure of plexin A2 RBD in complex with Rnd1 to be published
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4DO7
| Crystal structure of an amidohydrolase (cog3618) from burkholderia multivorans (target efi-500235) with bound zn, space group c2 | Descriptor: | Amidohydrolase 2, SULFATE ION, ZINC ION | Authors: | Vetting, M.W, Toro, R, Bhosle, R, Wasserman, S.R, Morisco, L.L, Sojitra, S, Seidel, R.D, Hillerich, B, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Al Obaidi, N.F, Zencheck, W.D, Imker, H.J, Gerlt, J.A, Raushel, F.M, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2012-02-09 | Release date: | 2012-02-29 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Crystal structure of an amidohydrolase (cog3618) from burkholderia multivorans (target efi-500235) with bound zn, space group c2 to be published
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3PKC
| M. tuberculosis MetAP with bengamide analog Y08, in Mn form | Descriptor: | (E,2R,3R,4S,5R)-N-[[(3S)-1-cyclopropylcarbonylpiperidin-3-yl]methyl]-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide, MANGANESE (II) ION, Methionine aminopeptidase | Authors: | Ye, Q.Z, Lu, J.P. | Deposit date: | 2010-11-11 | Release date: | 2011-04-20 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Inhibition of Mycobacterium tuberculosis Methionine Aminopeptidases by Bengamide Derivatives. Chemmedchem, 6, 2011
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4DQH
| Crystal Structure of (R14C/E65C) 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, GLYCEROL, Wild-type HIV-1 protease dimer | 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 (1.79 Å) | Cite: | Hydrophobic core flexibility modulates enzyme activity in HIV-1 protease. J.Am.Chem.Soc., 134, 2012
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2FSJ
| Crystal structure of Ta0583, an archaeal actin homolog, native data | Descriptor: | GLYCEROL, hypothetical protein Ta0583 | Authors: | Roeben, A, Kofler, C, Nagy, I, Nickell, S, Ulrich Hartl, F, Bracher, A. | Deposit date: | 2006-01-23 | Release date: | 2006-04-18 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structure of an archaeal actin homolog J.Mol.Biol., 358, 2006
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4DQQ
| Ternary complex of Bacillus DNA Polymerase I Large Fragment E658A, DNA duplex, and rCTP (paired with dG of template) in presence of Mg2+ | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CYTIDINE-5'-TRIPHOSPHATE, ... | 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 (1.595 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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4DSF
| Ternary complex of Bacillus DNA Polymerase I Large Fragment F710Y, DNA duplex, and rCTP (paired with dG of template) in presence of Mn2+ | Descriptor: | CYTIDINE-5'-TRIPHOSPHATE, 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*(DOC))-3'), ... | Authors: | Wang, W, Beese, L.S. | Deposit date: | 2012-02-18 | Release date: | 2012-06-06 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.661 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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2FTW
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4DQS
| Binary complex of Bacillus DNA Polymerase I Large Fragment and duplex DNA with rC in primer terminus paired with dG of template | Descriptor: | CYTIDINE-5'-TRIPHOSPHATE, DNA (5'-D(*GP*A*CP*GP*TP*AP*CP*GP*TP*GP*AP*TP*CP*GP*CP*A)-3'), DNA polymerase, ... | 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 (1.66 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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3NHX
| Crystal Structure of Ketosteroid Isomerase D99N from Pseudomonas Testosteroni (tKSI) with 4-Androstene-3,17-dione Bound | Descriptor: | 4-ANDROSTENE-3-17-DIONE, SULFATE ION, Steroid Delta-isomerase | Authors: | Gonzalez, A, Tsai, Y, Schwans, J, Ruben, E, Sunden, F, Herschlag, D. | Deposit date: | 2010-06-14 | Release date: | 2011-11-23 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Crystal Structure of Ketosteroid Isomerase D99N from Pseudomonas Testosteroni (tKSI) with 4-Androstene-3,17-dione Bound To be Published
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4DU2
| cytochrome P450 BM3h-B7 MRI sensor bound to dopamine | Descriptor: | L-DOPAMINE, PROTOPORPHYRIN IX CONTAINING FE, cytochrome P450 BM3 variant B7 | 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 (1.9 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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3NI3
| 54-Membered ring macrocyclic beta-sheet peptide | Descriptor: | 54-membered ring macrocyclic beta-sheet peptide, ISOPROPYL ALCOHOL | Authors: | Sawaya, M.R, Eisenberg, D, Nowick, J.S, Korman, T.P, Khakshoor, O. | Deposit date: | 2010-06-15 | Release date: | 2010-09-15 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | X-ray crystallographic structure of an artificial beta-sheet dimer. J.Am.Chem.Soc., 132, 2010
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4DRO
| EVALUATION OF SYNTHETIC FK506 ANALOGS AS LIGANDS FOR FKBP51 AND FKBP52: COMPLEX OF FKBP51 WITH (1R)-3-(3,4-dimethoxyphenyl)-1-phenylpropyl (2S)-1-{[(1R,2S)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidine-2-carboxylate | Descriptor: | Peptidyl-prolyl cis-trans isomerase FKBP5, {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-{[(1R,2S)-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 (1.1 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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4DDS
| CTX-M-9 class A beta-lactamase complexed with compound 11 | Descriptor: | 3-(pyrimidin-2-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide, Beta-lactamase, DIMETHYL SULFOXIDE | Authors: | Nichols, D.A, Chen, Y. | Deposit date: | 2012-01-19 | Release date: | 2012-03-28 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.36 Å) | Cite: | Structure-Based Design of Potent and Ligand-Efficient Inhibitors of CTX-M Class A Beta-Lactamase J.Med.Chem., 55, 2012
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3N8B
| Crystal Structure of Borrelia burgdorferi Pur-alpha | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, Uncharacterized protein | Authors: | Graebsch, A, Roche, S, Kostrewa, D, Niessing, D. | Deposit date: | 2010-05-28 | Release date: | 2010-10-06 | Last modified: | 2018-02-28 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Of bits and bugs--on the use of bioinformatics and a bacterial crystal structure to solve a eukaryotic repeat-protein structure. Plos One, 5, 2010
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4DEU
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4DO6
| Pharmacological chaperones for human alpha-N-acetylgalactosaminidase | 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: | 2012-02-09 | Release date: | 2012-10-10 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Pharmacological chaperones for human alpha-N-acetylgalactosaminidase Proc.Natl.Acad.Sci.USA, 109, 2012
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4DOP
| Crystal structure of the CusBA heavy-metal efflux complex from Escherichia coli, R mutant | Descriptor: | Cation efflux system protein CusA, Cation efflux system protein CusB | Authors: | Su, C.-C, Long, F, Yu, E. | Deposit date: | 2012-02-10 | Release date: | 2012-06-20 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (4.2 Å) | Cite: | Charged Amino Acids (R83, E567, D617, E625, R669, and K678) of CusA Are Required for Metal Ion Transport in the Cus Efflux System. J.Mol.Biol., 422, 2012
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4DQB
| Crystal Structure of wild-type 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, 1,2-ETHANEDIOL, Aspartyl protease, ... | 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 (1.5 Å) | Cite: | Hydrophobic core flexibility modulates enzyme activity in HIV-1 protease. J.Am.Chem.Soc., 134, 2012
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4DQJ
| Structural Investigation of Bacteriophage Phi6 Lysin (in complex with chitotetraose) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE, Membrane protein Phi6 P5 | Authors: | Dessau, M.A, Modis, Y. | Deposit date: | 2012-02-16 | Release date: | 2013-01-02 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.23 Å) | Cite: | Selective pressure causes an RNA virus to trade reproductive fitness for increased structural and thermal stability of a viral enzyme. PLoS Genet, 8, 2012
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