5XSR
 
 | | novel orally efficacious inhibitors complexed with PARP1 | | Descriptor: | 6-fluoranyl-2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1~{H}-benzimidazole-4-carboxamide, Poly [ADP-ribose] polymerase 1, SULFATE ION | | Authors: | Liu, Q, Xu, Y. | | Deposit date: | 2017-06-15 | | Release date: | 2018-04-25 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Design and synthesis of 2-(4,5,6,7-tetrahydrothienopyridin-2-yl)-benzoimidazole carboxamides as novel orally efficacious Poly(ADP-ribose)polymerase (PARP) inhibitors
Eur J Med Chem, 145, 2018
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7RNT
 | | CRYSTAL STRUCTURE OF THE TYR45TRP MUTANT OF RIBONUCLEASE T1 IN A COMPLEX WITH 2'-ADENYLIC ACID | | Descriptor: | ADENOSINE-2'-MONOPHOSPHATE, CALCIUM ION, RIBONUCLEASE T1 | | Authors: | Koellner, G, Grunert, H.-P, Landt, O, Saenger, W. | | Deposit date: | 1991-08-20 | | Release date: | 1993-01-15 | | Last modified: | 2017-11-29 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of the Tyr45Trp mutant of ribonuclease T1 in a complex with 2'-adenylic acid.
Eur.J.Biochem., 201, 1991
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4LJR
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4LJL
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4LJK
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4N53
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7DCT
 | | Crystal structure of HSF1 DNA-binding domain in complex with 3-site HSE DNA (24 bp) | | Descriptor: | DNA (5'-D(*AP*CP*TP*CP*GP*CP*GP*AP*AP*TP*AP*TP*TP*CP*TP*AP*GP*AP*AP*CP*GP*CP*AP*C)-3'), DNA (5'-D(*TP*GP*TP*GP*CP*GP*TP*TP*CP*TP*AP*GP*AP*AP*TP*AP*TP*TP*CP*GP*CP*GP*AP*G)-3'), Heat shock factor protein 1, ... | | Authors: | Feng, N, Liu, W. | | Deposit date: | 2020-10-27 | | Release date: | 2021-07-14 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Structures of heat shock factor trimers bound to DNA.
Iscience, 24, 2021
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7DCJ
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7DCS
 | | Crystal structure of HSF1 DNA-binding domain in complex with 3-site HSE DNA (23 bp) | | Descriptor: | DNA (5'-D(*AP*TP*CP*CP*GP*CP*GP*AP*AP*TP*AP*TP*TP*CP*TP*AP*GP*AP*AP*CP*GP*CP*C)-3'), DNA (5'-D(*TP*GP*GP*CP*GP*TP*TP*CP*TP*AP*GP*AP*AP*TP*AP*TP*TP*CP*GP*CP*GP*GP*A)-3'), Heat shock factor protein 1, ... | | Authors: | Feng, N, Liu, W. | | Deposit date: | 2020-10-27 | | Release date: | 2021-07-14 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structures of heat shock factor trimers bound to DNA.
Iscience, 24, 2021
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7DCU
 | | Crystal structure of HSF2 DNA-binding domain in complex with 3-site HSE DNA (21 bp) | | Descriptor: | DNA (5'-D(*AP*CP*CP*GP*CP*GP*AP*AP*TP*AP*TP*TP*CP*TP*AP*GP*AP*AP*CP*GP*C)-3'), DNA (5'-D(*TP*GP*CP*GP*TP*TP*CP*TP*AP*GP*AP*AP*TP*AP*TP*TP*CP*GP*CP*GP*G)-3'), Heat shock factor protein 2, ... | | Authors: | Feng, N, Liu, W. | | Deposit date: | 2020-10-27 | | Release date: | 2021-07-14 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structures of heat shock factor trimers bound to DNA.
Iscience, 24, 2021
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3SSF
 | | Crystal structure of RNA:DNA dodecamer corresponding to HIV-1 polypurine tract, at 1.6 A resolution. | | Descriptor: | 5'-D(*CP*CP*TP*TP*TP*TP*CP*TP*TP*TP*TP*A)-3', 5'-R(*UP*AP*AP*AP*AP*GP*AP*AP*AP*AP*GP*G)-3', MAGNESIUM ION | | Authors: | Drozdzal, P, Michalska, K, Kierzek, R, Lomozik, L, Jaskolski, M. | | Deposit date: | 2011-07-08 | | Release date: | 2012-02-08 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure of an RNA/DNA dodecamer corresponding to the HIV-1 polypurine tract at 1.6 Angstrom resolution
Acta Crystallogr.,Sect.D, 68, 2012
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4Q0B
 | | Crystal structure of HIV-1 reverse transcriptase in complex with gap-RNA/DNA and Nevirapine | | Descriptor: | 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, 5'-D(*A*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*GP*CP*GP*CP*CP*G)-3', 5'-R(*AP*UP*GP*GP*UP*CP*GP*GP*CP*GP*CP*CP*CP*G)-3', ... | | Authors: | Das, K, Martinez, S.E, Arnold, E. | | Deposit date: | 2014-04-01 | | Release date: | 2014-06-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Structures of HIV-1 RT-RNA/DNA ternary complexes with dATP and nevirapine reveal conformational flexibility of RNA/DNA: insights into requirements for RNase H cleavage.
Nucleic Acids Res., 42, 2014
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4PWD
 | | Crystal structure of HIV-1 reverse transcriptase in complex with bulge-RNA/DNA and Nevirapine | | Descriptor: | 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, 5'-D(*A*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*GP*CP*GP*CP*CP*G)-3', 5'-R(*AP*UP*GP*GP*UP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*AP*CP*AP*GP*GP*GP*AP*CP*UP*GP*U)-3', ... | | Authors: | Das, K, Martinez, S.E, Arnold, E. | | Deposit date: | 2014-03-19 | | Release date: | 2014-06-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structures of HIV-1 RT-RNA/DNA ternary complexes with dATP and nevirapine reveal conformational flexibility of RNA/DNA: insights into requirements for RNase H cleavage.
Nucleic Acids Res., 42, 2014
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4PQU
 | | Crystal structure of HIV-1 Reverse Transcriptase in complex with RNA/DNA and dATP | | Descriptor: | 1,2-ETHANEDIOL, 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, 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: | Das, K, Bandwar, R.P, Arnold, E. | | Deposit date: | 2014-03-04 | | Release date: | 2014-06-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.508 Å) | | Cite: | Structures of HIV-1 RT-RNA/DNA ternary complexes with dATP and nevirapine reveal conformational flexibility of RNA/DNA: insights into requirements for RNase H cleavage.
Nucleic Acids Res., 42, 2014
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3JYT
 | | K65R mutant HIV-1 reverse transcriptase cross-linked to DS-DNA and complexed with DATP as the incoming nucleotide substrate | | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, DNA (5'-D(*A*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(*A*TP*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*GP*TP*G)-3'), ... | | Authors: | Das, K, Arnold, E. | | Deposit date: | 2009-09-22 | | Release date: | 2009-10-06 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Structural basis for the role of the K65r mutation in HIV-1 reverse transcriptase polymerization, excision antagonism, and tenofovir resistance.
J.Biol.Chem., 284, 2009
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4PUO
 | | Crystal structure of HIV-1 reverse transcriptase in complex with RNA/DNA and Nevirapine | | Descriptor: | 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, 5'-D(*A*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*GP*CP*GP*CP*CP*G)-3', 5'-R(P*AP*UP*GP*GP*UP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*UP*GP*UP*G)-3', ... | | Authors: | Das, K, Martinez, S.E, Arnold, E. | | Deposit date: | 2014-03-13 | | Release date: | 2014-06-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.901 Å) | | Cite: | Structures of HIV-1 RT-RNA/DNA ternary complexes with dATP and nevirapine reveal conformational flexibility of RNA/DNA: insights into requirements for RNase H cleavage.
Nucleic Acids Res., 42, 2014
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3JSM
 | | K65R mutant HIV-1 reverse transcriptase cross-linked to DS-DNA and complexed with tenofovir-diphosphate as the incoming nucleotide substrate | | Descriptor: | DNA (5'-D(*A*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(*A*TP*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*GP*TP*G)-3'), HIV-1 REVERSE TRANSCRIPTASE P51 SUBUNIT, ... | | Authors: | Das, K, Arnold, E. | | Deposit date: | 2009-09-10 | | Release date: | 2009-09-29 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural basis for the role of the K65r mutation in HIV-1 reverse transcriptase polymerization, excision antagonism, and tenofovir resistance.
J.Biol.Chem., 284, 2009
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7X6L
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7X6O
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1R0A
 | | Crystal structure of HIV-1 reverse transcriptase covalently tethered to DNA template-primer solved to 2.8 angstroms | | Descriptor: | 5'-D(*A*TP*GP*CP*AP*TP*CP*GP*GP*CP*GP*CP*TP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*GP*GP*T)-3', 5'-D(*C*CP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*AP*GP*CP*GP*CP*CP*GP*(2DA))-3', GLYCEROL, ... | | Authors: | Tuske, S, Ding, J, Arnold, E. | | Deposit date: | 2003-09-19 | | Release date: | 2004-08-03 | | Last modified: | 2021-10-27 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Nonnucleoside inhibitor binding affects the interactions of the fingers subdomain of human immunodeficiency virus type 1 reverse transcriptase with DNA.
J.Virol., 78, 2004
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1BXQ
 | | ACID PROTEINASE (PENICILLOPEPSIN) COMPLEX WITH PHOSPHONATE INHIBITOR. | | Descriptor: | 2-[(1R)-1-(N-(3-METHYLBUTANOYL)-L-VALYL-L-ASPARAGINYL)-AMINO)-3-METHYLBUTYL]HYDROXYPHOSPHINYLOXY]-3-PHENYLPROPANOIC ACID METHYLESTER, ACETATE ION, GLYCEROL, ... | | Authors: | Parrish, J.C, Khan, A.R, Fraser, M.E, Smith, W.W, Bartlett, P.A, James, M.N.G. | | Deposit date: | 1998-10-07 | | Release date: | 1998-10-14 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | Lowering the entropic barrier for binding conformationally flexible inhibitors to enzymes.
Biochemistry, 37, 1998
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1BXO
 | | ACID PROTEINASE (PENICILLOPEPSIN) (E.C.3.4.23.20) COMPLEX WITH PHOSPHONATE INHIBITOR: METHYL CYCLO[(2S)-2-[[(1R)-1-(N-(L-N-(3-METHYLBUTANOYL)VALYL-L-ASPARTYL)AMINO)-3-METHYLBUT YL] HYDROXYPHOSPHINYLOXY]-3-(3-AMINOMETHYL) PHENYLPROPANOATE | | Descriptor: | GLYCEROL, METHYL CYCLO[(2S)-2-[[(1R)-1-(N-(L-N-(3-METHYLBUTANOYL)VALYL-L-ASPARTYL)AMINO)-3-METHYLBUTYL]HYDROXYPHOSPHINYLOXY]-3-(3-AMINOMETHYL)PHENYLPROPANOATE, PROTEIN (PENICILLOPEPSIN), ... | | Authors: | Khan, A.R, Parrish, J.C, Fraser, M.E, Smith, W.W, Bartlett, P.A, James, M.N.G. | | Deposit date: | 1998-10-07 | | Release date: | 1998-10-14 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (0.95 Å) | | Cite: | Lowering the entropic barrier for binding conformationally flexible inhibitors to enzymes.
Biochemistry, 37, 1998
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