3EL4
 
 | | Crystal structure of inhibitor saquinavir (SQV) complexed with the multidrug HIV-1 protease variant L63P/V82T/I84V | | Descriptor: | (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, ACETATE ION, Protease | | Authors: | Prabu-Jeyabalan, M, King, N, Schiffer, C. | | Deposit date: | 2008-09-19 | | Release date: | 2009-09-01 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Extreme Entropy-Enthalpy Compensation in a Drug-Resistant Variant of HIV-1 Protease.
Acs Chem.Biol., 7, 2012
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3EL9
 | | Crystal structure of atazanavir (ATV) in complex with a multidrug HIV-1 protease (V82T/I84V) | | Descriptor: | (3S,8S,9S,12S)-3,12-BIS(1,1-DIMETHYLETHYL)-8-HYDROXY-4,11-DIOXO-9-(PHENYLMETHYL)-6-[[4-(2-PYRIDINYL)PHENYL]METHYL]-2,5, 6,10,13-PENTAAZATETRADECANEDIOIC ACID DIMETHYL ESTER, ACETATE ION, ... | | Authors: | Prabu-Jeyabalan, M, King, N, Schiffer, C. | | Deposit date: | 2008-09-21 | | Release date: | 2009-09-01 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Extreme Entropy-Enthalpy Compensation in a Drug-Resistant Variant of HIV-1 Protease.
Acs Chem.Biol., 7, 2012
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7KXS
 | | Computational design of constitutively active cGAS | | Descriptor: | Cyclic GMP-AMP synthase, ZINC ION | | Authors: | Dowling, Q, Volkman, H.E, Gray, E.E, Ovchinnikov, S, Cambier, S, Bera, A.K, Bick, M, Kang, A, Stetson, D.B, King, N.P. | | Deposit date: | 2020-12-04 | | Release date: | 2021-12-08 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Computational design of constitutively active cGAS.
Nat.Struct.Mol.Biol., 30, 2023
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7LZ3
 | | Computational design of constitutively active cGAS | | Descriptor: | Cyclic GMP-AMP synthase, GLYCEROL, ZINC ION | | Authors: | Dowling, Q, Volkman, H.E, Gray, E.E, Ovchinnikov, S, Cambier, S, Bera, A.K, Bick, M, Kang, A, Stetson, D.B, King, N.P. | | Deposit date: | 2021-03-08 | | Release date: | 2022-03-16 | | Last modified: | 2023-02-01 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Computational design of constitutively active cGAS.
Nat.Struct.Mol.Biol., 30, 2023
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2CJI
 | | Crystal structure of a Human Factor Xa inhibitor complex | | Descriptor: | 6-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-(4-MORPHOLINYL)-2-OXO ETHYL]-2-OXO-3-PYRROLIDINYL}-2-NAPHTHALENESULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | | Authors: | Watson, N.S, Campbell, M, Chan, C, Convery, M.A, Hamblin, J.N, Kelly, H.A, King, N.P, Mason, A.M, Mitchell, C, Patel, V.K, Senger, S, Shah, G.P, Weston, H.E, Whitworth, C, Young, R.J. | | Deposit date: | 2006-04-03 | | Release date: | 2006-05-17 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Design and Synthesis of Orally Active Pyrrolidin-2-One-Based Factor Xa Inhibitors
Bioorg.Med.Chem.Lett., 16, 2006
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2VH6
 | | Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with biaryl P4 motifs | | Descriptor: | 2-(5-chlorothiophen-2-yl)-N-{(3S)-1-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]-2-oxopyrrolidin-3-yl}ethanesulfonamide, ACTIVATED FACTOR XA HEAVY CHAIN, ACTIVATED FACTOR XA LIGHT CHAIN | | Authors: | Young, R.J, Borthwick, A.D, Brown, D, Burns-Kurtis, C.L, Campbell, M, Chan, C, Charbaut, M, Chung, C.W, Convery, M.A, Kelly, H.A, King, N.P, Kleanthous, S, Mason, A.M, Pateman, A.J, Patikis, A.N, Pinto, I.L, Pollard, D.R, Senger, S, Shah, G.P, Toomey, J.R, Watson, N.S, Weston, H.E. | | Deposit date: | 2007-11-19 | | Release date: | 2008-12-16 | | Last modified: | 2019-05-08 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Biaryl P4 Motifs.
Bioorg.Med.Chem.Lett., 18, 2008
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5IM5
 | | Crystal structure of designed two-component self-assembling icosahedral cage I53-40 | | Descriptor: | Designed Keto-hydroxyglutarate-aldolase/keto-deoxy-phosphogluconate aldolase, Designed Riboflavin synthase | | Authors: | Liu, Y.A, Cascio, D, Sawaya, M.R, Bale, J.B, Collazo, M.J, Thomas, C, Sheffler, W, King, N.P, Baker, D, Yeates, T.O. | | Deposit date: | 2016-03-05 | | Release date: | 2016-07-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.699 Å) | | Cite: | Accurate design of megadalton-scale two-component icosahedral protein complexes.
Science, 353, 2016
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5IM6
 | | Crystal structure of designed two-component self-assembling icosahedral cage I32-28 | | Descriptor: | Designed self-assembling icosahedral cage I32-28 dimeric subunit, Designed self-assembling icosahedral cage I32-28 trimeric subunit | | Authors: | Liu, Y.A, Cascio, D, Sawaya, M.R, Bale, J.B, Collazo, M.J, Thomas, C, Sheffler, W, King, N.P, Baker, D, Yeates, T.O. | | Deposit date: | 2016-03-05 | | Release date: | 2016-07-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (5.588 Å) | | Cite: | Accurate design of megadalton-scale two-component icosahedral protein complexes.
Science, 353, 2016
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5IM4
 | | Crystal structure of designed two-component self-assembling icosahedral cage I52-32 | | Descriptor: | 6,7-dimethyl-8-ribityllumazine synthase, Phosphotransferase system, mannose/fructose-specific component IIA | | Authors: | Liu, Y.A, Cascio, D, Sawaya, M.R, Bale, J.B, Collazo, M.J, Thomas, C, Sheffler, W, King, N.P, Baker, D, Yeates, T.O. | | Deposit date: | 2016-03-05 | | Release date: | 2016-07-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Accurate design of megadalton-scale two-component icosahedral protein complexes.
Science, 353, 2016
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2F3K
 | | Substrate envelope and drug resistance: crystal structure of r01 in complex with wild-type hiv-1 protease | | Descriptor: | (3S,4AS,8AS)-N-(TERT-BUTYL)-2-[(3S)-3-({3-(METHYLSULFONYL)-N-[(PYRIDIN-3-YLOXY)ACETYL]-L-VALYL}AMINO)-2-OXO-4-PHENYLBUTYL]DECAHYDROISOQUINOLINE-3-CARBOXAMIDE, PHOSPHATE ION, Protease | | Authors: | Prabu-Jeyabalan, M, King, N.M, Nalivaika, E.A, Heilek-Snyder, G, Cammack, N, Schiffer, C.A. | | Deposit date: | 2005-11-21 | | Release date: | 2006-11-21 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.599 Å) | | Cite: | Substrate envelope and drug resistance: crystal structure of RO1 in complex with wild-type human immunodeficiency virus type 1 protease.
Antimicrob.Agents Chemother., 50, 2006
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1TSQ
 | | CRYSTAL STRUCTURE OF AP2V SUBSTRATE VARIANT OF NC-P1 DECAMER PEPTIDE IN COMPLEX WITH V82A/D25N HIV-1 PROTEASE MUTANT | | Descriptor: | ACETATE ION, AP2V NC-P1 SUBSTRATE PEPTIDE, Pol polyprotein | | Authors: | Prabu-Jeyabalan, M, Nalivaika, E.A, King, N.M, Schiffer, C.A. | | Deposit date: | 2004-06-21 | | Release date: | 2005-03-29 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural basis for coevolution of a human immunodeficiency virus type 1 nucleocapsid-p1 cleavage site with a V82A drug-resistant mutation in viral protease
J.Virol., 78, 2004
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1TSU
 | | CRYSTAL STRUCTURE OF DECAMER NCP1 SUBSTRATE PEPTIDE IN COMPLEX WITH WILD-TYPE D25N HIV-1 PROTEASE VARIANT | | Descriptor: | NC-P1 SUBSTRATE PEPTIDE, Pol polyprotein | | Authors: | Prabu-Jeyabalan, M, Nalivaika, E.A, King, N.M, Schiffer, C.A. | | Deposit date: | 2004-06-21 | | Release date: | 2005-03-29 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural basis for coevolution of a human immunodeficiency virus type 1 nucleocapsid-p1 cleavage site with a V82A drug-resistant mutation in viral protease
J.Virol., 78, 2004
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3EKT
 | | Crystal Structure of the inhibitor Darunavir (DRV) in complex with a multi-drug resistant HIV-1 protease variant (L10F/G48V/I54V/V64I/V82A) (Refer: FLAP+ in citation.) | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, ACETATE ION, PHOSPHATE ION, ... | | Authors: | Prabu-Jeyabalan, M, King, N.M, Bandaranayake, R.M. | | Deposit date: | 2008-09-19 | | Release date: | 2009-09-01 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Extreme Entropy-Enthalpy Compensation in a Drug-Resistant Variant of HIV-1 Protease.
Acs Chem.Biol., 7, 2012
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3EKQ
 | | Crystal structure of inhibitor saquinavir (SQV) in complex with multi-drug resistant HIV-1 protease (L63P/V82T/I84V) (referred to as ACT in paper) | | Descriptor: | (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, PHOSPHATE ION, Protease | | Authors: | Prabu-Jeyabalan, M, King, N.M, Schiffer, C.A, Nalivaika, E. | | Deposit date: | 2008-09-19 | | Release date: | 2009-09-01 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Extreme Entropy-Enthalpy Compensation in a Drug-Resistant Variant of HIV-1 Protease.
Acs Chem.Biol., 7, 2012
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3EL0
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3EKP
 | | Crystal Structure of the inhibitor Amprenavir (APV) in complex with a multi-drug resistant HIV-1 protease variant (L10I/G48V/I54V/V64I/V82A)Refer: FLAP+ in citation | | Descriptor: | ACETATE ION, PHOSPHATE ION, Protease, ... | | Authors: | Prabu-Jayabalan, M, King, N.M, Bandaranayake, R.M. | | Deposit date: | 2008-09-19 | | Release date: | 2009-09-01 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Extreme Entropy-Enthalpy Compensation in a Drug-Resistant Variant of HIV-1 Protease.
Acs Chem.Biol., 7, 2012
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3EKW
 | | Crystal structure of the inhibitor Atazanavir (ATV) in complex with a multi-drug resistance HIV-1 protease variant (L10I/G48V/I54V/V64I/V82A) Refer: FLAP+ in citation. | | Descriptor: | (3S,8S,9S,12S)-3,12-BIS(1,1-DIMETHYLETHYL)-8-HYDROXY-4,11-DIOXO-9-(PHENYLMETHYL)-6-[[4-(2-PYRIDINYL)PHENYL]METHYL]-2,5, 6,10,13-PENTAAZATETRADECANEDIOIC ACID DIMETHYL ESTER, PHOSPHATE ION, ... | | Authors: | Prabu-Jeyabalan, M, King, N.M, Bandaranayake, R.M. | | Deposit date: | 2008-09-19 | | Release date: | 2009-09-01 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Extreme Entropy-Enthalpy Compensation in a Drug-Resistant Variant of HIV-1 Protease.
Acs Chem.Biol., 7, 2012
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4DDF
 | | Computationally Designed Self-assembling Octahedral Cage protein, O333, Crystallized in space group P4 | | Descriptor: | CHLORIDE ION, Propanediol utilization polyhedral body protein PduT, SULFATE ION | | Authors: | Sawaya, M.R, King, N.P, Sheffler, W, Baker, D, Yeates, T.O. | | Deposit date: | 2012-01-18 | | Release date: | 2012-06-06 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | Computational design of self-assembling protein nanomaterials with atomic level accuracy.
Science, 336, 2012
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3EM6
 | | Crystal structure of I50L/A71V mutant of hiv-1 protease in complex with inhibitor darunavir | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, ACETATE ION, PHOSPHATE ION, ... | | Authors: | Royer, C.J, King, N.M, Prabu-Jeyabalan, M, Ng, C, Nalivaika, E.A, Schiffer, C.A. | | Deposit date: | 2008-09-23 | | Release date: | 2009-09-01 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Kinetic and structural studies on atazanavir specific I50L drug-resistant HIV-1 protease mutant.
To be Published
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3EM3
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3EM4
 | | Crystal structure of atazanavir (ATV) in complex with I50L/A71V drug-resistant HIV-1 protease | | Descriptor: | (3S,8S,9S,12S)-3,12-BIS(1,1-DIMETHYLETHYL)-8-HYDROXY-4,11-DIOXO-9-(PHENYLMETHYL)-6-[[4-(2-PYRIDINYL)PHENYL]METHYL]-2,5, 6,10,13-PENTAAZATETRADECANEDIOIC ACID DIMETHYL ESTER, PHOSPHATE ION, ... | | Authors: | Prabu-Jeyabalan, M, King, N, Royer, C, Schiffer, C. | | Deposit date: | 2008-09-23 | | Release date: | 2009-09-01 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Kinetic and Structural studies on atazanavir-specific I50L drug-resistant HIV-1 protease mutant
To be Published
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4DCL
 | | Computationally Designed Self-assembling tetrahedron protein, T308, Crystallized in space group F23 | | Descriptor: | Putative acetyltransferase SACOL2570 | | Authors: | Sawaya, M.R, King, N.P, Sheffler, W, Baker, D, Yeates, T.O. | | Deposit date: | 2012-01-17 | | Release date: | 2012-06-06 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (3.35 Å) | | Cite: | Computational design of self-assembling protein nanomaterials with atomic level accuracy.
Science, 336, 2012
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4EGG
 | | Computationally Designed Self-assembling tetrahedron protein, T310 | | Descriptor: | GLYCEROL, Putative acetyltransferase SACOL2570 | | Authors: | Sawaya, M.R, King, N.P, Sheffler, W, Baker, D, Yeates, T.O. | | Deposit date: | 2012-03-30 | | Release date: | 2012-05-30 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Computational design of self-assembling protein nanomaterials with atomic level accuracy.
Science, 336, 2012
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2VH0
 | | Structure and property based design of factor Xa inhibitors:biaryl pyrrolidin-2-ones incorporating basic heterocyclic motifs | | Descriptor: | 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(4-{2-[(dimethylamino)methyl]-1H-imidazol-1-yl}-2-fluorophenyl)-2-oxopyrrolidin-3-yl]ethanesulfonamide, ACTIVATED FACTOR XA HEAVY CHAIN, ACTIVATED FACTOR XA LIGHT CHAIN, ... | | Authors: | Young, R.J, Borthwick, A.D, Brown, D, Burns-Kurtis, C.L, Campbell, M, Chan, C, Charbaut, M, Convery, M.A, Diallo, H, Hortense, E, Irving, W.R, Kelly, H.A, King, N.P, Kleanthous, S, Mason, A.M, Pateman, A.J, Patikis, A, Pinto, I.L, Pollard, D.R, Senger, S, Shah, G.P, Toomey, J.R, Watson, N.S, Weston, H.E, Zhou, P. | | Deposit date: | 2007-11-16 | | Release date: | 2008-11-25 | | Last modified: | 2019-05-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure and property based design of factor Xa inhibitors: biaryl pyrrolidin-2-ones incorporating basic heterocyclic motifs.
Bioorg. Med. Chem. Lett., 18, 2008
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4NWQ
 | | Computationally Designed Two-Component Self-Assembling Tetrahedral Cage, T33-21, Crystallized in Space Group F4132 | | Descriptor: | Putative uncharacterized protein PH0671, SULFATE ION, Uncharacterized protein | | Authors: | McNamara, D.E, King, N.P, Bale, J.B, Sheffler, W, Baker, D, Yeates, T.O. | | Deposit date: | 2013-12-06 | | Release date: | 2014-05-28 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Accurate design of co-assembling multi-component protein nanomaterials.
Nature, 510, 2014
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