3IS9
 
 | | Crystal structure of the HIV-1 reverse transcriptase (RT) in complex with the alkenyldiarylmethane (ADAM) Non-nucleoside RT Inhibitor dimethyl 3,3'-(6-methoxy-6-oxohex-1-ene-1,1-diyl)bis(5-cyano-6-methoxybenzoate). | | Descriptor: | Reverse transcriptase, Reverse transcriptase/ribonuclease H, dimethyl 3,3'-(6-methoxy-6-oxohex-1-ene-1,1-diyl)bis(5-cyano-6-methoxybenzoate) | | Authors: | Ho, W.C, Bauman, J.D, Das, K, Arnold, E. | | Deposit date: | 2009-08-25 | | Release date: | 2010-04-07 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Crystallographic study of a novel subnanomolar inhibitor provides insight on the binding interactions of alkenyldiarylmethanes with human immunodeficiency virus-1 reverse transcriptase.
J.Med.Chem., 52, 2009
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3IRX
 | | Crystal Structure of HIV-1 reverse transcriptase (RT) in complex with the Non-nucleoside RT Inhibitor (E)-S-Methyl 5-(1-(3,7-Dimethyl-2-oxo-2,3-dihydrobenzo[d]oxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl)-2-methoxy-3-methylbenzothioate. | | Descriptor: | (E)-S-Methyl 5-(1-(3,7-Dimethyl-2-oxo-2,3-dihydrobenzo[d]oxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl)-2-methoxy-3-methy lbenzothioate, Reverse transcriptase, Reverse transcriptase/ribonuclease H | | Authors: | Ho, W.C, Arnold, E. | | Deposit date: | 2009-08-24 | | Release date: | 2010-04-07 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal Structure of HIV-1 reverse transcriptase (RT) in complex with the
alkenyldiarylmethane (ADAM) Non-nucleoside RT Inhibitor (E)-S-Methyl
5-(1-(3,7-Dimethyl-2-oxo-2,3-dihydrobenzo[d]oxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl)-2-methoxy-3-methylbenzothioate.
J.Med.Chem., 52, 2009
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4RHD
 | | DNA Duplex with Novel ZP Base Pair | | Descriptor: | DNA 9mer novel P nucleobase, DNA 9mer novel Z nucleobase, MAGNESIUM ION | | Authors: | Zhang, W, Zhang, L, Benner, S, Huang, Z. | | Deposit date: | 2014-10-01 | | Release date: | 2015-07-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Evolution of functional six-nucleotide DNA.
J.Am.Chem.Soc., 137, 2015
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3FXH
 | | Crystal structure from the mobile metagenome of Halifax Harbour Sewage Outfall: Integron Cassette Protein HFX_CASS2 | | Descriptor: | Integron gene cassette protein HFX_CASS2 | | Authors: | Sureshan, V, Deshpande, C, Harrop, S.J, Kudritska, M, Koenig, J.E, Evdokimova, E, Chang, C, Edwards, A.M, Savchenko, A, Joachimiak, A, Doolittle, W.F, Stokes, H.W, Curmi, P.M.G, Mabbutt, B.C, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2009-01-20 | | Release date: | 2009-02-17 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (1.837 Å) | | Cite: | Integron gene cassettes: a repository of novel protein folds with distinct interaction sites.
Plos One, 8, 2013
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4QL8
 | | Crystal structure of Androgen Receptor in complex with the ligand | | Descriptor: | 2-chloro-4-[(3S,3aS,4S)-4-hydroxy-3-methoxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazol-2-yl]-3-methylbenzonitrile, Androgen receptor | | Authors: | Krishnamurthy, N, Sangeetha, R, Ghadiyaram, C, Sasmal, S, Subramanya, H.S. | | Deposit date: | 2014-06-11 | | Release date: | 2015-06-17 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | 3-alkoxy-pyrrolo[1,2-b]pyrazolines as selective androgen receptor modulators with ideal physicochemical properties for transdermal administration
J.Med.Chem., 57, 2014
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6C0N
 | | Crystal structure of HIV-1 reverse transcriptase in complex with non-nucleoside inhibitor 25a | | Descriptor: | 1,2-ETHANEDIOL, 4-({4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]piperidin-1-yl}methyl)benzene-1-sulfonamide, DIMETHYL SULFOXIDE, ... | | Authors: | Yang, Y, Nguyen, L.A, Smithline, Z.B, Steitz, T.A. | | Deposit date: | 2018-01-01 | | Release date: | 2018-08-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.001 Å) | | Cite: | Structural basis for potent and broad inhibition of HIV-1 RT by thiophene[3,2-d]pyrimidine non-nucleoside inhibitors.
Elife, 7, 2018
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6C0J
 | | Crystal structure of HIV-1 reverse transcriptase in complex with non-nucleoside inhibitor K-5a2 | | Descriptor: | 1,2-ETHANEDIOL, 4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzene-1-sulfonamide, MAGNESIUM ION, ... | | Authors: | Yang, Y, Nguyen, L.A, Smithline, Z.B, Steitz, T.A. | | Deposit date: | 2018-01-01 | | Release date: | 2018-08-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Structural basis for potent and broad inhibition of HIV-1 RT by thiophene[3,2-d]pyrimidine non-nucleoside inhibitors.
Elife, 7, 2018
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6C0L
 | | Crystal structure of HIV-1 E138K mutant reverse transcriptase in complex with non-nucleoside inhibitor K-5a2 | | Descriptor: | 1,2-ETHANEDIOL, 4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzene-1-sulfonamide, MAGNESIUM ION, ... | | Authors: | Yang, Y, Nguyen, L.A, Smithline, Z.B, Steitz, T.A. | | Deposit date: | 2018-01-01 | | Release date: | 2018-08-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural basis for potent and broad inhibition of HIV-1 RT by thiophene[3,2-d]pyrimidine non-nucleoside inhibitors.
Elife, 7, 2018
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6C0R
 | | Crystal structure of HIV-1 K103N/Y181C mutant reverse transcriptase in complex with non-nucleoside inhibitor 25a | | Descriptor: | 1,2-ETHANEDIOL, 4-({4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]piperidin-1-yl}methyl)benzene-1-sulfonamide, DIMETHYL SULFOXIDE, ... | | Authors: | Yang, Y, Nguyen, L.A, Smithline, Z.B, Steitz, T.A. | | Deposit date: | 2018-01-02 | | Release date: | 2018-08-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.049 Å) | | Cite: | Structural basis for potent and broad inhibition of HIV-1 RT by thiophene[3,2-d]pyrimidine non-nucleoside inhibitors.
Elife, 7, 2018
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6CGF
 | | Crystal structure of HIV-1 Y188L mutant reverse transcriptase in complex with non-nucleoside inhibitor K-5a2 | | Descriptor: | 1,2-ETHANEDIOL, 4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzene-1-sulfonamide, MAGNESIUM ION, ... | | Authors: | Yang, Y, Nguyen, L.A, Smithline, Z.B, Steitz, T.A. | | Deposit date: | 2018-02-20 | | Release date: | 2018-08-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Structural basis for potent and broad inhibition of HIV-1 RT by thiophene[3,2-d]pyrimidine non-nucleoside inhibitors.
Elife, 7, 2018
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6C0P
 | | Crystal structure of HIV-1 E138K mutant reverse transcriptase in complex with non-nucleoside inhibitor 25a | | Descriptor: | 1,2-ETHANEDIOL, 4-({4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]piperidin-1-yl}methyl)benzene-1-sulfonamide, DIMETHYL SULFOXIDE, ... | | Authors: | Yang, Y, Nguyen, L.A, Smithline, Z.B, Steitz, T.A. | | Deposit date: | 2018-01-01 | | Release date: | 2018-08-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structural basis for potent and broad inhibition of HIV-1 RT by thiophene[3,2-d]pyrimidine non-nucleoside inhibitors.
Elife, 7, 2018
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6C0K
 | | Crystal structure of HIV-1 K103N mutant reverse transcriptase in complex with non-nucleoside inhibitor K-5a2 | | Descriptor: | 1,2-ETHANEDIOL, 4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzene-1-sulfonamide, DIMETHYL SULFOXIDE, ... | | Authors: | Yang, Y, Nguyen, L.A, Smithline, Z.B, Steitz, T.A. | | Deposit date: | 2018-01-01 | | Release date: | 2018-08-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.958 Å) | | Cite: | Structural basis for potent and broad inhibition of HIV-1 RT by thiophene[3,2-d]pyrimidine non-nucleoside inhibitors.
Elife, 7, 2018
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6C0O
 | | Crystal structure of HIV-1 K103N mutant reverse transcriptase in complex with non-nucleoside inhibitor 25a | | Descriptor: | 1,2-ETHANEDIOL, 4-({4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]piperidin-1-yl}methyl)benzene-1-sulfonamide, DIMETHYL SULFOXIDE, ... | | Authors: | Yang, Y, Nguyen, L.A, Smithline, Z.B, Steitz, T.A. | | Deposit date: | 2018-01-01 | | Release date: | 2018-08-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.901 Å) | | Cite: | Structural basis for potent and broad inhibition of HIV-1 RT by thiophene[3,2-d]pyrimidine non-nucleoside inhibitors.
Elife, 7, 2018
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4G63
 | | Crystal structure of cytosolic IMP-GMP specific 5'-nucleotidase (lpg0095) in complex with phosphate ions from Legionella pneumophila, Northeast Structural Genomics Consortium Target LgR1 | | Descriptor: | Cytosolic IMP-GMP specific 5'-nucleotidase, PHOSPHATE ION | | Authors: | Forouhar, F, Abashidze, M, Seetharaman, J, Ho, C.K, Ciccosanti, C, Mao, L, Xiao, R, Acton, T.B, Montelione, G.T, Tong, L, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2012-07-18 | | Release date: | 2012-10-10 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Allosteric regulation and substrate activation in cytosolic nucleotidase II from Legionella pneumophila.
Febs J., 281, 2014
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3FYN
 | | Crystal structure from the mobile metagenome of Cole Harbour Salt Marsh: Integron Cassette Protein HFX_CASS3 | | Descriptor: | ACETATE ION, Integron gene cassette protein HFX_CASS3, MAGNESIUM ION | | Authors: | Sureshan, V, Deshpande, C.N, Harrop, S.J, Kudritska, M, Koenig, J.E, Evdokimova, E, Osipiuk, J, Edwards, A.M, Savchenko, A, Joachimiak, A, Doolittle, W.F, Stokes, H.W, Curmi, P.M.G, Mabbutt, B.C, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2009-01-22 | | Release date: | 2009-02-10 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (1.449 Å) | | Cite: | Structure from the mobile metagenome of Cole Harbour Salt Marsh: Integron Cassette Protein HFX_CASS3
To be Published
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2L6S
 | | Efficacy of an HIV-1 entry inhibitor targeting the GP41 fusion peptide | | Descriptor: | VIR-576 | | Authors: | Forssmann, W, The, Y, Stoll, M, Adermann, K, Albrecht, U, Barlos, K, Busmann, A, Canales-Mayordomo, A, Gimenez-Gallego, G, Hirsch, J, Jimenez-Barbero, J, Meyer-Olson, D, Muench, J, Perez-Castells, J, Standker, L, Kirchhoff, F, Schmidt, R.E. | | Deposit date: | 2010-11-24 | | Release date: | 2011-01-19 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Short-term monotherapy in HIV-infected patients with a virus entry inhibitor against the gp41 fusion peptide.
Sci Transl Med, 2, 2010
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2L6T
 | | Efficacy of an HIV-1 entry inhibitor targeting the GP41 fusion peptide | | Descriptor: | VIR-576 | | Authors: | Forssmann, W, The, Y, Stoll, M, Adermann, K, Albrecht, U, Barlos, K, Busmann, A, Can les-Mayordomo, A, Gimenez-Gallego, G, Hirsch, J, Jimenez-Barbero, J, Meyer-Olson, D, Muench, J, Perez-Castells, J, Staendker, L, Kirchhoff, F, Schmidt, R.E. | | Deposit date: | 2010-11-24 | | Release date: | 2011-01-19 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Short-term monotherapy in HIV-infected patients with a virus entry inhibitor against the gp41 fusion peptide.
Sci Transl Med, 2, 2010
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8TOV
 | | HIV-CA Disulfide linked Hexamer bound to Quinazolin-4-one Scaffold inhibitor | | Descriptor: | 2-[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]-N-[(1R)-2-(3,5-difluorophenyl)-1-{3-[4-(morpholine-4-sulfonyl)phenyl]-4-oxo-3,4-dihydroquinazolin-2-yl}ethyl]acetamide, Matrix protein p17 | | Authors: | Goldstone, D.C, Barnett, M.J, Taka, J.R.H. | | Deposit date: | 2023-08-04 | | Release date: | 2023-12-20 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery, Crystallographic Studies, and Mechanistic Investigations of Novel Phenylalanine Derivatives Bearing a Quinazolin-4-one Scaffold as Potent HIV Capsid Modulators.
J.Med.Chem., 66, 2023
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8TQP
 | | HIV-CA Disulfide linked Hexamer bound to Quinazolin-4-one Scaffold inhibitor | | Descriptor: | 2-[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]-N-{(1R)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]ethyl}acetamide, Gag polyprotein | | Authors: | Goldstone, D.C, Barnett, M.J, Taka, J.R.H. | | Deposit date: | 2023-08-08 | | Release date: | 2023-12-20 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Discovery, Crystallographic Studies, and Mechanistic Investigations of Novel Phenylalanine Derivatives Bearing a Quinazolin-4-one Scaffold as Potent HIV Capsid Modulators.
J.Med.Chem., 66, 2023
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6DUH
 | | Crystal structure of HIV-1 reverse transcriptase Y181I mutant in complex with non-nucleoside inhibitor 25a | | Descriptor: | 1,2-ETHANEDIOL, 4-({4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]piperidin-1-yl}methyl)benzene-1-sulfonamide, DIMETHYL SULFOXIDE, ... | | Authors: | Yang, Y, Nguyen, L.A, Smithline, Z.B, Steitz, T.A. | | Deposit date: | 2018-06-20 | | Release date: | 2018-08-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.003 Å) | | Cite: | Structural basis for potent and broad inhibition of HIV-1 RT by thiophene[3,2-d]pyrimidine non-nucleoside inhibitors.
Elife, 7, 2018
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6DUF
 | | Crystal structure of HIV-1 reverse transcriptase V106A/F227L mutant in complex with non-nucleoside inhibitor 25a | | Descriptor: | 1,2-ETHANEDIOL, 4-({4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]piperidin-1-yl}methyl)benzene-1-sulfonamide, DIMETHYL SULFOXIDE, ... | | Authors: | Yang, Y, Nguyen, L.A, Smithline, Z.B, Steitz, T.A. | | Deposit date: | 2018-06-20 | | Release date: | 2018-08-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.963 Å) | | Cite: | Structural basis for potent and broad inhibition of HIV-1 RT by thiophene[3,2-d]pyrimidine non-nucleoside inhibitors.
Elife, 7, 2018
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7CJ0
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7CIZ
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2WSA
 | | Crystal Structure of Leishmania major N-myristoyltransferase (NMT) with bound myristoyl-CoA and a pyrazole sulphonamide ligand (DDD85646) | | Descriptor: | 2,6-dichloro-4-(2-piperazin-1-ylpyridin-4-yl)-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, TETRADECANOYL-COA | | Authors: | Robinson, D.A, Brand, S, Fairlamb, A.H, Ferguson, M.A.J, Frearson, J.A, Wyatt, P.G, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-09-04 | | Release date: | 2010-03-23 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | N-Myristoyltransferase Inhibitors as New Leads to Treat Sleeping Sickness.
Nature, 464, 2010
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7KWU
 | | Crystal Structure of HIV-1 RT in Complex with 16c (K07-15) | | Descriptor: | 1,2-ETHANEDIOL, 4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)-5-(pyridin-4-yl)pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzamide, MAGNESIUM ION, ... | | Authors: | Ruiz, F.X, Arnold, E. | | Deposit date: | 2020-12-02 | | Release date: | 2021-03-31 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | 2,4,5-Trisubstituted Pyrimidines as Potent HIV-1 NNRTIs: Rational Design, Synthesis, Activity Evaluation, and Crystallographic Studies.
J.Med.Chem., 64, 2021
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