1FWM
 
 | | Crystal structure of the thymidylate synthase R166Q mutant | | Descriptor: | 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, SULFATE ION, THYMIDYLATE SYNTHASE | | Authors: | Sotelo-Mundo, R.R, Changchien, L, Maley, F, Montfort, W.R. | | Deposit date: | 2000-09-23 | | Release date: | 2003-11-11 | | Last modified: | 2021-11-03 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structures of thymidylate synthase mutant R166Q: Structural basis for the nearly complete loss of catalytic activity.
J.Biochem.Mol.Toxicol., 20, 2006
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6ATJ
 | | RECOMBINANT HORSERADISH PEROXIDASE C COMPLEX WITH FERULIC ACID | | Descriptor: | 3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOIC ACID, CALCIUM ION, PEROXIDASE C1A, ... | | Authors: | Henriksen, A, Smith, A.T, Gajhede, M. | | Deposit date: | 1999-04-23 | | Release date: | 2000-01-14 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The structures of the horseradish peroxidase C-ferulic acid complex and the ternary complex with cyanide suggest how peroxidases oxidize small phenolic substrates.
J.Biol.Chem., 274, 1999
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6MEL
 | | Succinyl-CoA synthase from Campylobacter jejuni | | Descriptor: | CHLORIDE ION, CITRIC ACID, Succinate--CoA ligase [ADP-forming] subunit beta, ... | | Authors: | Osipiuk, J, Maltseva, N, Jedrzejczak, R, Satchell, K.J.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2018-09-06 | | Release date: | 2018-09-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Succinyl-CoA synthase from Campylobacter jejuni
to be published
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1G4C
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3V3Q
 | | Crystal Structure of Human Nur77 Ligand-binding Domain in Complex with Ethyl 2-[2,3,4 trimethoxy-6(1-octanoyl)phenyl]acetate | | Descriptor: | GLYCEROL, Nuclear receptor subfamily 4 group A member 1, SODIUM ION, ... | | Authors: | Zhang, Q, Shi, C, Yang, K, Chen, Y, Zhan, Y, Wu, Q, Lin, T. | | Deposit date: | 2011-12-14 | | Release date: | 2012-09-26 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | The orphan nuclear receptor Nur77 regulates LKB1 localization and activates AMPK
Nat.Chem.Biol., 8, 2012
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5F6X
 | | Crystal structure of Ubc9 (K48/K49A/E54A) complexed with Fragment 2 (mercaptobenzoxazole from cocktail screen) | | Descriptor: | 5-chloranyl-3~{H}-1,3-benzoxazole-2-thione, SUMO-conjugating enzyme UBC9 | | Authors: | Lountos, G.T, Hewitt, W.M, Zlotkowski, K, Dahlhauser, S, Saunders, L.B, Needle, D, Tropea, J.E, Zhan, C, Wei, G, Ma, B, Nussinov, R, Schneekloth, J.S.Jr, Waugh, D.S. | | Deposit date: | 2015-12-07 | | Release date: | 2016-04-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Insights Into the Allosteric Inhibition of the SUMO E2 Enzyme Ubc9.
Angew.Chem.Int.Ed.Engl., 55, 2016
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4OOO
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2WKY
 | | Crystal structure of the ligand-binding core of GluR5 in complex with the agonist 4-AHCP | | Descriptor: | 3-(3-HYDROXY-7,8-DIHYDRO-6H-CYCLOHEPTA[D]ISOXAZOL-4-YL)-L-ALANINE, CHLORIDE ION, GLUTAMATE RECEPTOR, ... | | Authors: | Naur, P, Gajhede, M, Kastrup, J.S. | | Deposit date: | 2009-06-18 | | Release date: | 2009-07-21 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The Glutamate Receptor Glur5 Agonist (S)-2-Amino-3-(3-Hydroxy-7,8-Dihydro-6H-Cyclohepta[D]Isoxazol-4-Yl)Propionic Acid and the 8-Methyl Analogue: Synthesis, Molecular Pharmacology, and Biostructural Characterization
J.Med.Chem., 52, 2009
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5F6U
 | | Crystal Structure of Ubc9 (K48A/K49A/E54A) complexed with Fragment 8 (JSS190B146) | | Descriptor: | SUMO-conjugating enzyme UBC9, ethyl 3-[4-(2-hydroxyphenyl)-3-oxidanyl-phenyl]propanoate | | Authors: | Lountos, G.T, Hewitt, W.M, Zlotkowski, Z, Dahlhauser, S, Saunders, L.B, Needle, D, Tropea, J.E, Zhan, C, Wei, G, Ma, B, Nussinov, R, Schneekloth, J.S.Jr, Waugh, D.S. | | Deposit date: | 2015-12-07 | | Release date: | 2016-04-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.552 Å) | | Cite: | Insights Into the Allosteric Inhibition of the SUMO E2 Enzyme Ubc9.
Angew.Chem.Int.Ed.Engl., 55, 2016
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5F6Y
 | | Crystal structure of Ubc9 (K48/K49A/E54A) complexed with Fragment 2 (mercaptobenzoxazole) | | Descriptor: | 5-chloranyl-3~{H}-1,3-benzoxazole-2-thione, SUMO-conjugating enzyme UBC9 | | Authors: | Lountos, G.T, Hewitt, W.M, Zlotkowski, K, Dahlhauser, S, Saunders, L.B, Needle, D, Tropea, J.E, Zhan, C, Wei, G, Ma, B, Nussinov, R, Schneekloth, J.S.Jr, Waugh, D.S. | | Deposit date: | 2015-12-07 | | Release date: | 2016-04-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.14 Å) | | Cite: | Insights Into the Allosteric Inhibition of the SUMO E2 Enzyme Ubc9.
Angew.Chem.Int.Ed.Engl., 55, 2016
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1A7X
 | | FKBP12-FK1012 COMPLEX | | Descriptor: | BENZYL-CARBAMIC ACID [8-DEETHYL-ASCOMYCIN-8-YL]ETHYL ESTER, FKBP12 | | Authors: | Schultz, L.W, Clardy, J. | | Deposit date: | 1998-03-18 | | Release date: | 1998-06-17 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Chemical inducers of dimerization: the atomic structure of FKBP12-FK1012A-FKBP12.
Bioorg.Med.Chem.Lett., 8, 1998
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6BCZ
 | | Crystal structure of human CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl (2-{[(2R)-3-oxo-2-[(propan-2-yl)amino]-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}ethyl)carbamate | | Authors: | Sevrioukova, I. | | Deposit date: | 2017-10-20 | | Release date: | 2017-12-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Inhibition of Human CYP3A4 by Rationally Designed Ritonavir-Like Compounds: Impact and Interplay of the Side Group Functionalities.
Mol Pharm., 15, 2018
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6BD6
 | | Crystal structure of human CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl (2-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}ethyl)carbamate | | Authors: | Sevrioukova, I. | | Deposit date: | 2017-10-21 | | Release date: | 2017-12-13 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Inhibition of Human CYP3A4 by Rationally Designed Ritonavir-Like Compounds: Impact and Interplay of the Side Group Functionalities.
Mol Pharm., 15, 2018
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5ON2
 | | Quaternary complex of mutant T252A of E. coli leucyl-tRNA synthetase with tRNA(leu), leucyl-adenylate analogue, and post-transfer editing analogue of norvaline in the aminoacylation conformation | | Descriptor: | 2'-(L-NORVALYL)AMINO-2'-DEOXYADENOSINE, 5'-O-(L-leucylsulfamoyl)adenosine, Leucine--tRNA ligase, ... | | Authors: | Palencia, A, Cusack, S. | | Deposit date: | 2017-08-02 | | Release date: | 2017-11-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Kinetic Origin of Substrate Specificity in Post-Transfer Editing by Leucyl-tRNA Synthetase.
J. Mol. Biol., 430, 2018
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6BD5
 | | Crystal structure of human CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl (2-{[(2R)-2-(cyclopentylamino)-3-oxo-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}ethyl)carbamate | | Authors: | Sevrioukova, I. | | Deposit date: | 2017-10-21 | | Release date: | 2017-12-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Inhibition of Human CYP3A4 by Rationally Designed Ritonavir-Like Compounds: Impact and Interplay of the Side Group Functionalities.
Mol Pharm., 15, 2018
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4UM9
 | | Crystal structure of alpha V beta 6 with peptide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Dong, X, Springer, T.A. | | Deposit date: | 2014-05-15 | | Release date: | 2014-11-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural Determinants of Integrin Beta-Subunit Specificity for Latent Tgf-Beta
Nat.Struct.Mol.Biol., 21, 2014
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6BDK
 | | Crystal structure of human CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-{[(2R)-2-(cyclopentylamino)-3-oxo-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}-3-(1H-indol-3-yl)propan-2-yl]carbamate | | Authors: | Sevrioukova, I. | | Deposit date: | 2017-10-23 | | Release date: | 2017-12-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.67 Å) | | Cite: | Inhibition of Human CYP3A4 by Rationally Designed Ritonavir-Like Compounds: Impact and Interplay of the Side Group Functionalities.
Mol Pharm., 15, 2018
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5KAU
 | | The structure of SAV2435 bound to RHODAMINE 6G | | Descriptor: | GLYCEROL, RHODAMINE 6G, SA2223 protein | | Authors: | Moreno, A, Wade, H. | | Deposit date: | 2016-06-02 | | Release date: | 2016-08-24 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Solution Binding and Structural Analyses Reveal Potential Multidrug Resistance Functions for SAV2435 and CTR107 and Other GyrI-like Proteins.
Biochemistry, 55, 2016
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6PFN
 | | Succinyl-CoA synthase from Francisella tularensis | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, COENZYME A, ... | | Authors: | Osipiuk, J, Maltseva, N, Jedrzejczak, R, Satchell, K.J.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2019-06-21 | | Release date: | 2019-07-03 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Succinyl-CoA synthase from Francisella tularensis
to be published
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3JQM
 | | Binding of 5'-GTP to molybdenum cofactor biosynthesis protein MoaC from Thermus theromophilus HB8 | | Descriptor: | 1,2-ETHANEDIOL, CITRATE ANION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Kanaujia, S.P, Jeyakanthan, J, Nakagawa, N, Sekar, K, Shinkai, A, Kuramitsu, S, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | Deposit date: | 2009-09-07 | | Release date: | 2010-06-30 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structures of apo and GTP-bound molybdenum cofactor biosynthesis protein MoaC from Thermus thermophilus HB8
Acta Crystallogr.,Sect.D, 66, 2010
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4UM8
 | | Crystal structure of alpha V beta 6 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CACODYLATE ION, ... | | Authors: | Dong, X, Springer, T.A. | | Deposit date: | 2014-05-15 | | Release date: | 2014-11-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.852 Å) | | Cite: | Structural Determinants of Integrin Beta-Subunit Specificity for Latent Tgf-Beta
Nat.Struct.Mol.Biol., 21, 2014
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7UGE
 | | Bromodomain of CBP liganded with BMS-536924 | | Descriptor: | (3M)-4-{[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}-3-[4-methyl-6-(morpholin-4-yl)-1H-benzimidazol-2-yl]pyridin-2(1H)-one, 1,2-ETHANEDIOL, Histone acetyltransferase | | Authors: | Schonbrunn, E, Bikowitz, M. | | Deposit date: | 2022-03-24 | | Release date: | 2023-04-12 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.004 Å) | | Cite: | Structural basis of CBP and EP300 interaction with kinase inhibitors
To Be Published
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7UGI
 | | Bromodomain of EP300 liganded with BMS-536924 | | Descriptor: | (3M)-4-{[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}-3-[4-methyl-6-(morpholin-4-yl)-1H-benzimidazol-2-yl]pyridin-2(1H)-one, 1,2-ETHANEDIOL, 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, ... | | Authors: | Schonbrunn, E, Bikowitz, M. | | Deposit date: | 2022-03-24 | | Release date: | 2023-04-12 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural basis of CBP and EP300 interaction with kinase inhibitors
To Be Published
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1A37
 | | 14-3-3 PROTEIN ZETA BOUND TO PS-RAF259 PEPTIDE | | Descriptor: | 14-3-3 PROTEIN ZETA, PS-RAF259 PEPTIDE LSQRQRST(SEP)TPNVHM | | Authors: | Petosa, C, Masters, S.C, Pohl, J, Wang, B, Fu, H, Liddington, R.C. | | Deposit date: | 1998-01-28 | | Release date: | 1999-03-02 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (3.6 Å) | | Cite: | 14-3-3zeta binds a phosphorylated Raf peptide and an unphosphorylated peptide via its conserved amphipathic groove.
J.Biol.Chem., 273, 1998
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5KAW
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