7OXQ
 
 | | Crystal structure of HIV-1 reverse transcriptase with a double stranded DNA in complex with fragment 048 at the transient P-pocket. | | Descriptor: | 2-(4-bromanylpyrazol-1-yl)-~{N}-cyclopropyl-~{N}-methyl-ethanamide, CADMIUM ION, DNA (28-MER), ... | | Authors: | Martinez, S.E, Singh, A.K, Das, K. | | Deposit date: | 2021-06-22 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Sliding of HIV-1 reverse transcriptase over DNA creates a transient P pocket - targeting P-pocket by fragment screening.
Nat Commun, 12, 2021
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7OUT
 | | HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND INHIBITOR RMC-264 | | Descriptor: | (S)-2-(3-(6-amino-9H-purin-9-yl)propoxy)-3-phosphonopropanoic acid, DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(DDG))-3'), DNA (5'-D(P*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*G)-3'), ... | | Authors: | Martinez, S.E, Singh, A.K, Gu, W, Das, K. | | Deposit date: | 2021-06-13 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Exploring the dNTP -binding site of HIV-1 reverse transcriptase for inhibitor design.
Eur.J.Med.Chem., 225, 2021
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6NZB
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7OTK
 | | HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND INHIBITOR RMC-233 | | Descriptor: | (2~{R})-2-[2-(6-aminopurin-9-yl)ethylamino]-3-phosphono-propanoic acid, DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)*CP*GP*CP*CP*(DDG))-3'), DNA (5'-D(P*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*G)-3'), ... | | Authors: | Martinez, S.E, Singh, A.K, Gu, W, Das, K. | | Deposit date: | 2021-06-10 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Exploring the dNTP -binding site of HIV-1 reverse transcriptase for inhibitor design.
Eur.J.Med.Chem., 225, 2021
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7OKI
 | | Crystal structure of human BCL6 BTB domain in complex with compound 12b | | Descriptor: | (2R)-2-[[6-[(2-chloranyl-3-cyano-pyridin-4-yl)amino]-2-oxidanylidene-1H-quinolin-4-yl]amino]-N-methyl-propanamide, 1,2-ETHANEDIOL, ALA-TRP-VAL-ILE-PRO-ALA, ... | | Authors: | Collie, G.W, Le Bihan, Y.-V, van Montfort, R.L.M. | | Deposit date: | 2021-05-17 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Into Deep Water: Optimizing BCL6 Inhibitors by Growing into a Solvated Pocket.
J.Med.Chem., 64, 2021
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7OKL
 | | Crystal structure of human BCL6 BTB domain in complex with compound 13e | | Descriptor: | 1,2-ETHANEDIOL, 2-chloranyl-4-[[1-methyl-2-oxidanylidene-4-[[(1R)-1-pyrimidin-2-ylethyl]amino]quinolin-6-yl]amino]pyridine-3-carbonitrile, ALA-TRP-VAL-ILE-PRO-ALA, ... | | Authors: | Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M. | | Deposit date: | 2021-05-17 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Into Deep Water: Optimizing BCL6 Inhibitors by Growing into a Solvated Pocket.
J.Med.Chem., 64, 2021
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7OTA
 | | HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND INHIBITOR RMC-230 | | Descriptor: | ((2-(6-amino-9H-purin-9-yl)ethyl)-L-seryl)phosphoramidic acid, DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)*CP*GP*CP*CP*(DDG))-3'), DNA (5'-D(P*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*G)-3'), ... | | Authors: | Martinez, S.E, Singh, A.K, Gu, W, Das, K. | | Deposit date: | 2021-06-09 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Exploring the dNTP -binding site of HIV-1 reverse transcriptase for inhibitor design.
Eur.J.Med.Chem., 225, 2021
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7OKM
 | | Crystal structure of human BCL6 BTB domain in complex with compound 13g | | Descriptor: | 1,2-ETHANEDIOL, 2-chloranyl-4-[[1-methyl-2-oxidanylidene-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile, ALA-TRP-VAL-ILE-PRO-ALA, ... | | Authors: | Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M. | | Deposit date: | 2021-05-17 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Into Deep Water: Optimizing BCL6 Inhibitors by Growing into a Solvated Pocket.
J.Med.Chem., 64, 2021
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4TMX
 | | Translation initiation factor eIF5B (517-858) mutant D533N from C. thermophilum, bound to GTP and sodium | | Descriptor: | 1,2-ETHANEDIOL, ACETIC ACID, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Kuhle, B, Ficner, R. | | Deposit date: | 2014-06-02 | | Release date: | 2014-09-24 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | A monovalent cation acts as structural and catalytic cofactor in translational GTPases.
Embo J., 33, 2014
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7OTN
 | | HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND INHIBITOR RMC-247 | | Descriptor: | (S)-2-((2-(6-amino-9H-purin-9-yl)ethyl)amino)-3-phosphonopropanoic acid, DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(DDG))-3'), DNA (5'-D(P*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*G)-3'), ... | | Authors: | Martinez, S.E, Singh, A.K, Gu, W, Das, K. | | Deposit date: | 2021-06-10 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Exploring the dNTP -binding site of HIV-1 reverse transcriptase for inhibitor design.
Eur.J.Med.Chem., 225, 2021
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7OZ2
 | | Crystal structure of HIV-1 reverse transcriptase with a double stranded DNA showing a transient P-pocket | | Descriptor: | CADMIUM ION, DNA (28-MER), DNA (5'-D(*AP*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*GP*CP*GP*CP*CP*G)-3'), ... | | Authors: | Martinez, S.E, Singh, A.K, Das, K. | | Deposit date: | 2021-06-25 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Sliding of HIV-1 reverse transcriptase over DNA creates a transient P pocket - targeting P-pocket by fragment screening.
Nat Commun, 12, 2021
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7OTZ
 | | HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND INHIBITOR RMC-259 | | Descriptor: | (S)-2-(2-(6-amino-9H-purin-9-yl)ethoxy)-3-phosphonopropanoic acid, DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(DDG))-3'), DNA (5'-D(P*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*G)-3'), ... | | Authors: | Martinez, S.E, Singh, A.K, Gu, W, Das, K. | | Deposit date: | 2021-06-10 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Exploring the dNTP -binding site of HIV-1 reverse transcriptase for inhibitor design.
Eur.J.Med.Chem., 225, 2021
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7P6M
 | | Hydrogenated refolded hen egg-white lysozyme | | Descriptor: | ACETATE ION, Lysozyme C, NITRATE ION | | Authors: | Ramos, J, Laux, V, Haertlein, M, Forsyth, V.T, Mossou, E, Larsen, S, Langkilde, A.E. | | Deposit date: | 2021-07-16 | | Release date: | 2021-12-22 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (0.89 Å) | | Cite: | The impact of folding modes and deuteration on the atomic resolution structure of hen egg-white lysozyme.
Acta Crystallogr D Struct Biol, 77, 2021
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7OUK
 | | BDM88855 inhibitor bound to the transmembrane domain of AcrB | | Descriptor: | (2S)-3-hydroxypropane-1,2-diyl didecanoate, (2S)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl hexadecanoate, 1,2-ETHANEDIOL, ... | | Authors: | Tam, H.K, Foong, W.E, Pos, K.M. | | Deposit date: | 2021-06-12 | | Release date: | 2021-12-29 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Pyridylpiperazine-based allosteric inhibitors of RND-type multidrug efflux pumps.
Nat Commun, 13, 2022
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7P1P
 | | Crystal structure of human acetylcholinesterase in complex with (E)-3-hydroxy-6-(3-(4-(4-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)butyl)-1H-1,2,3-triazol-1-yl)propyl)picolinaldehyde oxime | | Descriptor: | (2R,3R,4S,5S,6R)-2-[4-[1-[3-[6-[(Z)-hydroxyiminomethyl]-5-oxidanyl-pyridin-2-yl]propyl]-1,2,3-triazol-4-yl]butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ... | | Authors: | Ophelie, D.S, Jose, D, Florian, N. | | Deposit date: | 2021-07-02 | | Release date: | 2021-12-29 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.03 Å) | | Cite: | A New Class of Bi- and Trifunctional Sugar Oximes as Antidotes against Organophosphorus Poisoning.
J.Med.Chem., 65, 2022
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7OUL
 | | BDM88832 inhibitor bound to the transmembrane domain of AcrB-R971A | | Descriptor: | (2S)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl hexadecanoate, 1,2-ETHANEDIOL, 1-(3-chloranyl-5-iodanyl-pyridin-2-yl)piperazine, ... | | Authors: | Tam, H.K, Foong, W.E, Pos, K.M. | | Deposit date: | 2021-06-12 | | Release date: | 2021-12-29 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Pyridylpiperazine-based allosteric inhibitors of RND-type multidrug efflux pumps.
Nat Commun, 13, 2022
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7OUM
 | | BDM88855 inhibitor bound to the transmembrane domain of AcrB-R971A | | Descriptor: | (2S)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl hexadecanoate, 1,2-ETHANEDIOL, 3-chloranyl-2-piperazin-1-yl-quinoline, ... | | Authors: | Tam, H.K, Foong, W.E, Pos, K.M. | | Deposit date: | 2021-06-12 | | Release date: | 2021-12-29 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Pyridylpiperazine-based allosteric inhibitors of RND-type multidrug efflux pumps.
Nat Commun, 13, 2022
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8AWH
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7OS0
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4UAS
 | | Crystal structure of CbbY from Rhodobacter sphaeroides in complex with phosphate | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Bracher, A, Sharma, A, Starling-Windhof, A, Hartl, F.U, Hayer-Hartl, M. | | Deposit date: | 2014-08-11 | | Release date: | 2014-12-31 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Degradation of potent Rubisco inhibitor by selective sugar phosphatase.
Nat.Plants, 1, 2015
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7OL9
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7OTB
 | | Ruthenium polypridyl complex bound to a unimolecular chair-form G-quadruplex | | Descriptor: | BARIUM ION, DNA (5'-D(*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*TP*GP*GP*G)-3'), POTASSIUM ION, ... | | Authors: | McQuaid, K.T, Cardin, C.J, Hall, J.P, Paterson, N.G, Baumgaertner, L. | | Deposit date: | 2021-06-09 | | Release date: | 2022-04-06 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Ruthenium Polypyridyl Complex Bound to a Unimolecular Chair-Form G-Quadruplex.
J.Am.Chem.Soc., 144, 2022
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7P1C
 | | Crystal structure of E.coli BamA beta-barrel in complex with darobactin B | | Descriptor: | (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, Outer membrane protein assembly factor BamA, TRP-ASN-UX8-THR-LYS-ARG-PHE | | Authors: | Jakob, R.P, Modaresi, S.M, Hiller, S, Maier, T. | | Deposit date: | 2021-07-01 | | Release date: | 2022-04-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Mutasynthetic Production and Antimicrobial Characterization of Darobactin Analogs.
Microbiol Spectr, 9, 2021
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7OV7
 | | The hybrid cage formed between Pizza6-S and Cu(II)-substituted trilacunary Keggin | | Descriptor: | COPPER (II) ION, POTASSIUM ION, Pizza6-S, ... | | Authors: | Vandebroek, L, Noguchi, H, Anyushin, A, Van Meervelt, L, Voet, A.R.D, Parac-Vogt, T.N. | | Deposit date: | 2021-06-14 | | Release date: | 2022-04-27 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Hierarchical Self-Assembly of a Supramolecular Protein-Metal Cage Encapsulating a Polyoxometalate Guest
Cryst.Growth Des., 2022
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7P8Q
 | | Structure of E.coli RlmJ in complex with an RNA conjugate (GA-SAM) | | Descriptor: | 5'-{[(3S)-3-amino-3-carboxypropyl](3-aminopropyl)amino}-5'-deoxyadenosine, RNA conjugate (GA-SAM), Ribosomal RNA large subunit methyltransferase J | | Authors: | Meynier, V, Catala, M, Oerum, S, Barraud, P, Tisne, C. | | Deposit date: | 2021-07-23 | | Release date: | 2022-06-01 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.289 Å) | | Cite: | Synthesis of RNA-cofactor conjugates and structural exploration of RNA recognition by an m6A RNA methyltransferase.
Nucleic Acids Res., 50, 2022
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