5DE3
 
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5DEY
 | | Crystal structure of PAK1 in complex with an inhibitor compound G-5555 | | Descriptor: | 8-[(trans-5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one, Serine/threonine-protein kinase PAK 1 | | Authors: | Oh, A, Tam, C, Wang, W. | | Deposit date: | 2015-08-26 | | Release date: | 2016-01-27 | | Last modified: | 2016-06-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Design of Selective PAK1 Inhibitor G-5555: Improving Properties by Employing an Unorthodox Low-pK a Polar Moiety.
Acs Med.Chem.Lett., 6, 2015
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5DFC
 | | Crystal structure of BRD2(BD2) W370F mutant with ligand I-BET 762 bound | | Descriptor: | 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide, Bromodomain-containing protein 2, GLYCEROL, ... | | Authors: | Tallant, C, Baud, M, Lin-Shiao, E, Chirgadze, D.Y, Ciulli, A. | | Deposit date: | 2015-08-26 | | Release date: | 2015-11-11 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | New Synthetic Routes to Triazolo-benzodiazepine Analogues: Expanding the Scope of the Bump-and-Hole Approach for Selective Bromo and Extra-Terminal (BET) Bromodomain Inhibition.
J.Med.Chem., 59, 2016
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5DG7
 | | CRYSTAL STRUCTURE OF HUMAN DNA POLYMERASE ETA INSERTING dTTP ACROSS A DNA TEMPLATE CONTAINING 1,N6-ETHENODEOXYADENOSINE LESION | | Descriptor: | CALCIUM ION, DNA (5'-D(*AP*GP*CP*GP*TP*CP*AP*T)-3'), DNA (5'-D(*CP*AP*TP*(EDA)P*AP*TP*GP*AP*CP*GP*CP*T)-3'), ... | | Authors: | Patra, A, Egli, M. | | Deposit date: | 2015-08-27 | | Release date: | 2016-06-08 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Structural and Kinetic Analysis of Miscoding Opposite the DNA Adduct 1,N6-Ethenodeoxyadenosine by Human Translesion DNA Polymerase eta.
J.Biol.Chem., 291, 2016
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6DMG
 | | A multiconformer ligand model of EK6 bound to ERK2 | | Descriptor: | 1,2-ETHANEDIOL, Mitogen-activated protein kinase 1, SULFATE ION, ... | | Authors: | Hudson, B.M, van Zundert, G.C.P, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H. | | Deposit date: | 2018-06-05 | | Release date: | 2018-12-19 | | Last modified: | 2019-04-24 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps.
J. Med. Chem., 61, 2018
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5DF7
 | | CRYSTAL STRUCTURE OF PENICILLIN-BINDING PROTEIN 3 FROM PSEUDOMONAS AERUGINOSA IN COMPLEX WITH AZLOCILLIN | | Descriptor: | (2R,4S)-5,5-dimethyl-2-[(1R)-2-oxo-1-{[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}ethyl]-1,3-thiazolidine-4-carboxylic acid, CHLORIDE ION, Cell division protein, ... | | Authors: | Ren, J, Nettleship, J.E, Males, A, Stuart, D.I, Owens, R.J. | | Deposit date: | 2015-08-26 | | Release date: | 2016-01-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structures of penicillin-binding protein 3 in complexes with azlocillin and cefoperazone in both acylated and deacylated forms.
Febs Lett., 590, 2016
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5DGB
 | | CRYSTAL STRUCTURE OF HUMAN DNA POLYMERASE ETA EXTENDING AN 1,N6-ETHENODEOXYADENOSINE : dA PAIR BY INSERTING dTMPNPP OPPOSITE TEMPLATE dA | | Descriptor: | 5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]thymidine, DNA (5'-D(*AP*GP*CP*GP*TP*CP*AP*A)-3'), DNA (5'-D(*CP*AP*TP*AP*(EDA)P*TP*GP*AP*CP*GP*CP*T)-3'), ... | | Authors: | Patra, A, Egli, M. | | Deposit date: | 2015-08-27 | | Release date: | 2016-06-08 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Structural and Kinetic Analysis of Miscoding Opposite the DNA Adduct 1,N6-Ethenodeoxyadenosine by Human Translesion DNA Polymerase eta.
J.Biol.Chem., 291, 2016
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5DI4
 | | Two divalent metal ions and conformational changes play roles in the hammerhead ribozyme cleavage reaction-WT ribozyme in Mn2+ at low pH | | Descriptor: | 5'-R(*GP*GP*GP*CP*GP*U)-D(P*C)-R(P*UP*GP*GP*GP*CP*AP*GP*UP*AP*CP*CP*CP*A)-3', MANGANESE (II) ION, RNA (48-MER) | | Authors: | Mir, A, Chen, J, Neau, D, Golden, B.L. | | Deposit date: | 2015-08-31 | | Release date: | 2015-10-07 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.948 Å) | | Cite: | Two Divalent Metal Ions and Conformational Changes Play Roles in the Hammerhead Ribozyme Cleavage Reaction.
Biochemistry, 54, 2015
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5DIH
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6DE3
 | | Crystal structure of the double mutant (R39Q/D52N) of the full-length NT5C2 in the active state | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Cytosolic purine 5'-nucleotidase, MAGNESIUM ION, ... | | Authors: | Forouhar, F, Dieck, C.L, Tzoneva, G, Carpenter, Z, Ambesi-Impiombato, A, Sanchez-Martin, M, Kirschner-Schwabe, R, Lew, S, Seetharaman, J, Ferrando, A.A, Tong, L. | | Deposit date: | 2018-05-11 | | Release date: | 2018-07-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.06 Å) | | Cite: | Structure and Mechanisms of NT5C2 Mutations Driving Thiopurine Resistance in Relapsed Lymphoblastic Leukemia.
Cancer Cell, 34, 2018
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5DH6
 | | Two divalent metal ions and conformational changes play roles in the hammerhead ribozyme cleavage reaction-G12A mutant in Mg2+ | | Descriptor: | 5'-R(*GP*GP*GP*CP*GP*U)-D(P*C)-R(P*UP*GP*GP*GP*CP*AP*GP*UP*AP*CP*CP*CP*A)-3', MAGNESIUM ION, hammerhead ribozyme | | Authors: | Mir, A, Chen, J, Neau, D, Golden, B.L. | | Deposit date: | 2015-08-29 | | Release date: | 2015-10-07 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.784 Å) | | Cite: | Two Divalent Metal Ions and Conformational Changes Play Roles in the Hammerhead Ribozyme Cleavage Reaction.
Biochemistry, 54, 2015
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6DRD
 | | RNA Pol II(G) | | Descriptor: | DNA-directed RNA polymerase II subunit GRINL1A, DNA-directed RNA polymerase II subunit RPB1, DNA-directed RNA polymerase II subunit RPB11-a, ... | | Authors: | Yu, X, Jishage, M, Shi, Y, Ganesan, S, Sali, A, Chait, B.T, Asturias, F, Roeder, R.G. | | Deposit date: | 2018-06-11 | | Release date: | 2019-06-12 | | Last modified: | 2019-12-04 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Architecture of Pol II(G) and molecular mechanism of transcription regulation by Gdown1.
Nat. Struct. Mol. Biol., 25, 2018
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5DII
 | | Structure of an engineered bacterial microcompartment shell protein binding a [4Fe-4S] cluster | | Descriptor: | IRON/SULFUR CLUSTER, Microcompartments protein | | Authors: | Sutter, M, Aussignargues, C, Turmo, A, Kerfeld, C.A. | | Deposit date: | 2015-09-01 | | Release date: | 2016-02-03 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.804 Å) | | Cite: | Structure and Function of a Bacterial Microcompartment Shell Protein Engineered to Bind a [4Fe-4S] Cluster.
J.Am.Chem.Soc., 138, 2016
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5DI2
 | | Two divalent metal ions and conformational changes play roles in the hammerhead ribozyme cleavage reaction-WT ribozyme in Mn2+ at high pH | | Descriptor: | 5'-R(*GP*GP*GP*CP*GP*U)-D(P*C)-R(P*UP*GP*GP*GP*CP*AP*GP*UP*AP*CP*CP*CP*A)-3', MANGANESE (II) ION, RNA (48-MER) | | Authors: | Mir, A, Chen, J, Neau, D, Golden, B.L. | | Deposit date: | 2015-08-31 | | Release date: | 2015-10-07 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.989 Å) | | Cite: | Two Divalent Metal Ions and Conformational Changes Play Roles in the Hammerhead Ribozyme Cleavage Reaction.
Biochemistry, 54, 2015
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5DPV
 | | Aurora A Kinase in Complex with AA35 and JNJ-7706621 in Space Group P6122 | | Descriptor: | 2-(3-bromophenyl)-8-fluoroquinoline-4-carboxylic acid, 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide, Aurora kinase A | | Authors: | Janecek, M, Rossmann, M, Sharma, P, Emery, A, McKenzie, G.J, Huggins, D.J, Stockwell, S, Stokes, J.A, Almeida, E.G, Hardwick, B, Narvaez, A.J, Hyvonen, M, Spring, D.R, Venkitaraman, A.R. | | Deposit date: | 2015-09-14 | | Release date: | 2016-07-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.285 Å) | | Cite: | Allosteric modulation of AURKA kinase activity by a small-molecule inhibitor of its protein-protein interaction with TPX2.
Sci Rep, 6, 2016
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5DT0
 | | Aurora A Kinase in Complex with JNJ-7706621 in Space Group P6122 | | Descriptor: | 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide, Aurora kinase A | | Authors: | Janecek, M, Rossmann, M, Sharma, P, Emery, A, McKenzie, G.J, Huggins, D.J, Stockwell, S, Stokes, J.A, Almeida, E.G, Hardwick, B, Narvaez, A.J, Hyvonen, M, Spring, D.R, Venkitaraman, A.R. | | Deposit date: | 2015-09-17 | | Release date: | 2016-07-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Allosteric modulation of AURKA kinase activity by a small-molecule inhibitor of its protein-protein interaction with TPX2.
Sci Rep, 6, 2016
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5DR9
 | | Aurora A Kinase in Complex with AA29 and JNJ-7706621 in Space Group P6122 | | Descriptor: | 2-(3-bromophenyl)-6-chloroquinoline-4-carboxylic acid, 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide, Aurora kinase A | | Authors: | Janecek, M, Rossmann, M, Sharma, P, Emery, A, McKenzie, G.J, Huggins, D.J, Stockwell, S, Stokes, J.A, Almeida, E.G, Hardwick, B, Narvaez, A.J, Hyvonen, M, Spring, D.R, Venkitaraman, A.R. | | Deposit date: | 2015-09-15 | | Release date: | 2016-07-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.47 Å) | | Cite: | Allosteric modulation of AURKA kinase activity by a small-molecule inhibitor of its protein-protein interaction with TPX2.
Sci Rep, 6, 2016
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5DTL
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5DUL
 | | 1-deoxy-D-xylulose 5-phosphate reductoisomerase from Yersinia pestis in complex with NADPH | | Descriptor: | 1-deoxy-D-xylulose 5-phosphate reductoisomerase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Osipiuk, J, Mulligan, R, Stam, J, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2015-09-18 | | Release date: | 2015-09-30 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | 1-deoxy-D-xylulose 5-phosphate reductoisomerase from Yersinia pestis in complex with NADPH .
to be published
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5DW1
 | | X-ray crystal structure of human BRD2(BD2) in complex with RVX297 to 1.55 A resolution | | Descriptor: | 2-{3,5-dimethyl-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-5,7-dimethoxyquinazolin-4(3H)-one, Bromodomain-containing protein 2, SODIUM ION | | Authors: | White, A, Fontano, E, Suto, R.K. | | Deposit date: | 2015-09-22 | | Release date: | 2016-06-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | RVX-297- a novel BD2 selective inhibitor of BET bromodomains.
Biochem.Biophys.Res.Commun., 477, 2016
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5DNW
 | | Crystal structure of KAI2-like protein from Striga (apo state 1) | | Descriptor: | 1,2-ETHANEDIOL, FORMIC ACID, SODIUM ION, ... | | Authors: | Xu, Y, Miyakawa, T, Nakamura, A, Tanokura, M. | | Deposit date: | 2015-09-10 | | Release date: | 2016-08-17 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Structural basis of unique ligand specificity of KAI2-like protein from parasitic weed Striga hermonthica
Sci Rep, 6, 2016
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6DDO
 | | Crystal structure of the single mutant (D52N) of the full-length NT5C2 in the basal state | | Descriptor: | Cytosolic purine 5'-nucleotidase, PHOSPHATE ION | | Authors: | Forouhar, F, Dieck, C.L, Tzoneva, G, Carpenter, Z, Ambesi-Impiombato, A, Sanchez-Martin, M, Kirschner-Schwabe, R, Lew, S, Seetharaman, J, Ferrando, A.A, Tong, L. | | Deposit date: | 2018-05-10 | | Release date: | 2018-07-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Structure and Mechanisms of NT5C2 Mutations Driving Thiopurine Resistance in Relapsed Lymphoblastic Leukemia.
Cancer Cell, 34, 2018
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5DR2
 | | Aurora A Kinase in Complex with AA30 and ATP in Space Group P6122 | | Descriptor: | 2-(3-bromophenyl)quinoline-4-carboxylic acid, ADENOSINE-5'-TRIPHOSPHATE, Aurora kinase A, ... | | Authors: | Janecek, M, Rossmann, M, Sharma, P, Emery, A, McKenzie, G.J, Huggins, D.J, Stockwell, S, Stokes, J.A, Almeida, E.G, Hardwick, B, Narvaez, A.J, Hyvonen, M, Spring, D.R, Venkitaraman, A.R. | | Deposit date: | 2015-09-15 | | Release date: | 2016-07-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | Allosteric modulation of AURKA kinase activity by a small-molecule inhibitor of its protein-protein interaction with TPX2.
Sci Rep, 6, 2016
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5DM3
 | | Crystal Structure of Glutamine Synthetase from Chromohalobacter salexigens DSM 3043(Csal_0679, TARGET EFI-550015) with bound ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, L-glutamine synthetase | | Authors: | Yadava, U, Vetting, M.W, Al Obaidi, N.F, Toro, R, Morisco, L.L, Benach, J, Koss, J, Wasserman, S.R, Attonito, J.D, Scott Glenn, A, Chamala, S, Chowdhury, S, Lafleur, J, Love, J, Seidel, R.D, Whalen, K.L, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2015-09-07 | | Release date: | 2015-09-16 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal Structure of Glutamine Synthetase from Chromohalobacter salexigens DSM 3043(Csal_0679, TARGET EFI-550015) with bound ADP
To be published
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5DN7
 | | Crescerin uses a TOG domain array to regulate microtubules in the primary cilium | | Descriptor: | Protein FAM179B | | Authors: | Das, A, Dickinson, D.J, Wood, C.C, Goldstein, B, Slep, K.C. | | Deposit date: | 2015-09-09 | | Release date: | 2015-09-23 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crescerin uses a TOG domain array to regulate microtubules in the primary cilium.
Mol.Biol.Cell, 26, 2015
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