6OIO
 
 | | Crystal structure of MYST acetyltransferase domain in complex with inhibitor 60 | | Descriptor: | Histone acetyltransferase KAT8, N'-(phenylsulfonyl)[1,1'-biphenyl]-3-carbohydrazide, ZINC ION | | Authors: | Hermans, S.J, Chung, M.C, Parker, M.W, Thomas, T, Baell, J.B. | | Deposit date: | 2019-04-09 | | Release date: | 2019-07-03 | | Last modified: | 2019-08-21 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery of Benzoylsulfonohydrazides as Potent Inhibitors of the Histone Acetyltransferase KAT6A.
J.Med.Chem., 62, 2019
|
|
6OIQ
 | | Crystal structure of MYST acetyltransferase domain in complex with inhibitor 63 | | Descriptor: | 2-fluoro-N'-(phenylsulfonyl)[1,1'-biphenyl]-3-carbohydrazide, GLYCEROL, Histone acetyltransferase KAT8, ... | | Authors: | Hermans, S.J, Chung, M.C, Parker, M.W, Thomas, T, Baell, J.B. | | Deposit date: | 2019-04-09 | | Release date: | 2019-07-03 | | Last modified: | 2019-08-21 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Discovery of Benzoylsulfonohydrazides as Potent Inhibitors of the Histone Acetyltransferase KAT6A.
J.Med.Chem., 62, 2019
|
|
6OIP
 | | Crystal structure of MYST acetyltransferase domain in complex with inhibitor 34 | | Descriptor: | 2-fluoro-3-methyl-N'-[(naphthalen-2-yl)sulfonyl]benzohydrazide, GLYCEROL, Histone acetyltransferase KAT8, ... | | Authors: | Hermans, S.J, Chung, M.C, Parker, M.W, Thomas, T, Baell, J.B. | | Deposit date: | 2019-04-09 | | Release date: | 2019-07-03 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of Benzoylsulfonohydrazides as Potent Inhibitors of the Histone Acetyltransferase KAT6A.
J.Med.Chem., 62, 2019
|
|
6BA4
 | | Crystal structure of MYST acetyltransferase domain in complex with Acetyl-CoA cofactor | | Descriptor: | ACETYL COENZYME *A, Histone acetyltransferase KAT8, S-{(3S,5R,9R)-1-[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} ethanethioate, ... | | Authors: | Hermans, S.J, Chung, M.C, Peat, T.S, Baell, J.B, Thomas, T, Parker, M.W. | | Deposit date: | 2017-10-12 | | Release date: | 2018-08-01 | | Last modified: | 2020-01-08 | | Method: | X-RAY DIFFRACTION (1.949 Å) | | Cite: | Inhibitors of histone acetyltransferases KAT6A/B induce senescence and arrest tumour growth.
Nature, 560, 2018
|
|
6BA2
 | | Crystal structure of MYST acetyltransferase domain in complex with inhibitor | | Descriptor: | 4-fluoro-5-methyl-N'-(phenylsulfonyl)[1,1'-biphenyl]-3-carbohydrazide, CHLORIDE ION, GLYCEROL, ... | | Authors: | Hermans, S.J, Chung, M.C, Peat, T.S, Baell, J.B, Thomas, T, Parker, M.W. | | Deposit date: | 2017-10-11 | | Release date: | 2018-08-01 | | Last modified: | 2020-01-08 | | Method: | X-RAY DIFFRACTION (1.85003817 Å) | | Cite: | Inhibitors of histone acetyltransferases KAT6A/B induce senescence and arrest tumour growth.
Nature, 560, 2018
|
|
8DD5
 | | Crystal structure of KAT6A in complex with inhibitor CTx-648 (PF-9363) | | Descriptor: | 2,6-dimethoxy-N-{4-methoxy-6-[(1H-pyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl}benzene-1-sulfonamide, Histone acetyltransferase KAT6A, ZINC ION | | Authors: | Greasley, S.E, Johnson, E, Brodsky, O. | | Deposit date: | 2022-06-17 | | Release date: | 2023-07-05 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Targeting KAT6A/KAT6B dependencies in breast cancer with a novel selective, orally bioavailable KAT6 inhibitor, CTx-648/PF-9363
To Be Published
|
|
3TIK
 | | Sterol 14-alpha demethylase (CYP51) from Trypanosoma brucei in complex with the tipifarnib derivative 6-((4-chlorophenyl)(methoxy)(1-methyl-1H-imidazol-5-yl)methyl)-4-(2,6-difluorophenyl)-1-methylquinolin-2(1H)-one | | Descriptor: | 6-[(R)-(4-chlorophenyl)(methoxy)(1-methyl-1H-imidazol-5-yl)methyl]-4-(2,6-difluorophenyl)-1-methylquinolin-2(1H)-one, PROTOPORPHYRIN IX CONTAINING FE, sterol 14-alpha demethylase (CYP51) | | Authors: | Hargrove, T.Y, Wawrzak, Z, Kraus, J.M, Gelb, M.H, Buckner, F.S, Waterman, M.R, Lepesheva, G.I. | | Deposit date: | 2011-08-20 | | Release date: | 2012-07-11 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Pharmacological characterization, structural studies, and in vivo activities of anti-chagas disease lead compounds derived from tipifarnib.
Antimicrob.Agents Chemother., 56, 2012
|
|
3KK1
 | |
3KK3
 | | HIV-1 reverse transcriptase-DNA complex with GS-9148 terminated primer | | Descriptor: | 5'-D(*AP*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*GP*CP*GP*CP*C*(URT))-3', 5'-D(*AP*TP*GP*GP*TP*TP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*GP*TP*G)-3', MAGNESIUM ION, ... | | Authors: | Lansdon, E.B. | | Deposit date: | 2009-11-04 | | Release date: | 2010-03-23 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Visualizing the molecular interactions of a nucleotide analog, GS-9148, with HIV-1 reverse transcriptase-DNA complex.
J.Mol.Biol., 397, 2010
|
|
3KJV
 | | HIV-1 reverse transcriptase in complex with DNA | | Descriptor: | 5'-D(*AP*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*GP*CP*GP*CP*CP*(DOC))-3', 5'-D(*AP*TP*GP*GP*TP*GP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*GP*TP*G)-3', MAGNESIUM ION, ... | | Authors: | Lansdon, E.B. | | Deposit date: | 2009-11-03 | | Release date: | 2010-03-23 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Visualizing the molecular interactions of a nucleotide analog, GS-9148, with HIV-1 reverse transcriptase-DNA complex.
J.Mol.Biol., 397, 2010
|
|
3KK2
 | | HIV-1 reverse transcriptase-DNA complex with dATP bound in the nucleotide binding site | | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, 5'-D(*A*TP*GP*GP*TP*GP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*GP*TP*G)-3', 5'-D(*AP*CP*A*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*GP*CP*GP*CP*CP*(DOC))-3', ... | | Authors: | Lansdon, E.B. | | Deposit date: | 2009-11-04 | | Release date: | 2010-03-23 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Visualizing the molecular interactions of a nucleotide analog, GS-9148, with HIV-1 reverse transcriptase-DNA complex.
J.Mol.Biol., 397, 2010
|
|
1T03
 | | HIV-1 reverse transcriptase crosslinked to tenofovir terminated template-primer (complex P) | | Descriptor: | MAGNESIUM ION, POL polyprotein, Synthetic oligonucleotide primer, ... | | Authors: | Tuske, S, Sarafianos, S.G, Ding, J, Arnold, E. | | Deposit date: | 2004-04-07 | | Release date: | 2004-05-11 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structure of HIV-1 RT-DNA complexes before and after incorporation of the anti-AIDS drug tenofovir
Nat.Struct.Mol.Biol., 11, 2004
|
|
1T05
 | | HIV-1 reverse transcriptase crosslinked to template-primer with tenofovir-diphosphate bound as the incoming nucleotide substrate | | Descriptor: | GLYCEROL, MAGNESIUM ION, POL polyprotein, ... | | Authors: | Tuske, S, Sarafianos, S.G, Ding, J, Arnold, E. | | Deposit date: | 2004-04-07 | | Release date: | 2004-05-11 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structures of HIV-1 RT-DNA complexes before and after incorporation of the anti-AIDS drug tenofovir
Nat.Struct.Mol.Biol., 11, 2004
|
|
5TXL
 | | STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) TERNARY COMPLEX WITH A DOUBLE STRANDED DNA AND AN INCOMING DATP | | Descriptor: | 1,2-ETHANEDIOL, 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, DNA (5'-D(*AP*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG) P*CP*GP*CP*CP*GP)-3'), ... | | Authors: | Das, K, Martinez, S.M, Arnold, E. | | Deposit date: | 2016-11-17 | | Release date: | 2017-04-05 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.501 Å) | | Cite: | Structural Insights into HIV Reverse Transcriptase Mutations Q151M and Q151M Complex That Confer Multinucleoside Drug Resistance.
Antimicrob. Agents Chemother., 61, 2017
|
|
5TXP
 | | STRUCTURE OF Q151M complex (A62V, V75I, F77L, F116Y, Q151M) mutant HIV-1 REVERSE TRANSCRIPTASE (RT) TERNARY COMPLEX WITH A DOUBLE STRANDED DNA AND AN INCOMING DDATP | | Descriptor: | 1,2-ETHANEDIOL, 2',3'-dideoxyadenosine triphosphate, DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*G)-3'), ... | | Authors: | Das, K, Martinez, S.M, Arnold, E. | | Deposit date: | 2016-11-17 | | Release date: | 2017-04-05 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural Insights into HIV Reverse Transcriptase Mutations Q151M and Q151M Complex That Confer Multinucleoside Drug Resistance.
Antimicrob. Agents Chemother., 61, 2017
|
|
5TXN
 | | STRUCTURE OF Q151M MUTANT HIV-1 REVERSE TRANSCRIPTASE (RT) TERNARY COMPLEX WITH A DOUBLE STRANDED DNA AND AN INCOMING DATP | | Descriptor: | 1,2-ETHANEDIOL, 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*G)-3'), ... | | Authors: | Das, K, Martinez, S.M, Arnold, E. | | Deposit date: | 2016-11-17 | | Release date: | 2017-04-05 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Structural Insights into HIV Reverse Transcriptase Mutations Q151M and Q151M Complex That Confer Multinucleoside Drug Resistance.
Antimicrob. Agents Chemother., 61, 2017
|
|
5TXO
 | | STRUCTURE OF Q151M complex (A62V, V75I, F77L, F116Y, Q151M) mutant HIV-1 REVERSE TRANSCRIPTASE (RT) TERNARY COMPLEX WITH A DOUBLE STRANDED DNA AND AN INCOMING DATP | | Descriptor: | 1,2-ETHANEDIOL, 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*G)-3'), ... | | Authors: | Das, K, Martinez, S.M, Arnold, E. | | Deposit date: | 2016-11-17 | | Release date: | 2017-04-05 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.546 Å) | | Cite: | Structural Insights into HIV Reverse Transcriptase Mutations Q151M and Q151M Complex That Confer Multinucleoside Drug Resistance.
Antimicrob. Agents Chemother., 61, 2017
|
|
5TXM
 | | STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) TERNARY COMPLEX WITH A DOUBLE STRANDED DNA AND AN INCOMING DDATP | | Descriptor: | 1,2-ETHANEDIOL, 2',3'-dideoxyadenosine triphosphate, DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*G)-3'), ... | | Authors: | Das, K, Martinez, S.M, Arnold, E. | | Deposit date: | 2016-11-17 | | Release date: | 2017-04-05 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural Insights into HIV Reverse Transcriptase Mutations Q151M and Q151M Complex That Confer Multinucleoside Drug Resistance.
Antimicrob. Agents Chemother., 61, 2017
|
|
3V6D
 | | Crystal structure of HIV-1 reverse transcriptase (RT) cross-linked with AZT-terminated DNA | | Descriptor: | DNA (5'-D(*AP*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(ATM))-3'), DNA (5'-D(*AP*TP*GP*GP*AP*AP*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, Martinez, S.E, Arnold, E. | | Deposit date: | 2011-12-19 | | Release date: | 2012-01-18 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.7048 Å) | | Cite: | HIV-1 reverse transcriptase complex with DNA and nevirapine reveals non-nucleoside inhibition mechanism.
Nat.Struct.Mol.Biol., 19, 2012
|
|
3V4I
 | | Crystal structure of HIV-1 reverse transcriptase (RT) with DNA and AZTTP | | Descriptor: | 3'-AZIDO-3'-DEOXYTHYMIDINE-5'-TRIPHOSPHATE, DNA (5'-D(*AP*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(ATM))-3'), DNA (5'-D(*AP*TP*GP*GP*AP*AP*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, Martinez, S.E, Arnold, E. | | Deposit date: | 2011-12-15 | | Release date: | 2012-01-18 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.7983 Å) | | Cite: | HIV-1 reverse transcriptase complex with DNA and nevirapine reveals non-nucleoside inhibition mechanism.
Nat.Struct.Mol.Biol., 19, 2012
|
|
3V81
 | | Crystal structure of HIV-1 reverse transcriptase (RT) with DNA and the nonnucleoside inhibitor nevirapine | | Descriptor: | 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, DNA (5'-D(*A*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(ATM))-3'), DNA (5'-D(*AP*TP*GP*GP*AP*AP*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, Martinez, S.E, Arnold, E. | | Deposit date: | 2011-12-22 | | Release date: | 2012-01-18 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.8503 Å) | | Cite: | HIV-1 reverse transcriptase complex with DNA and nevirapine reveals non-nucleoside inhibition mechanism.
Nat.Struct.Mol.Biol., 19, 2012
|
|
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
|
|
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
|
|
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
|
|
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
|
|
