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4FVR
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BU of 4fvr by Molmil
Crystal structure of the Jak2 pseudokinase domain mutant V617F (Mg-ATP-bound form)
Descriptor: ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Tyrosine-protein kinase JAK2
Authors:Bandaranayake, R.M, Hubbard, S.R.
Deposit date:2012-06-29
Release date:2012-07-25
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal structures of the JAK2 pseudokinase domain and the pathogenic mutant V617F.
Nat.Struct.Mol.Biol., 19, 2012
3D3T
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BU of 3d3t by Molmil
Crystal Structure of HIV-1 CRF01_AE in complex with the substrate p1-p6
Descriptor: HIV-1 protease, P1-P6 SUBSTRATE PEPTIDE
Authors:Bandaranayake, R.M, Prabu-Jeyabalan, M, Kakizawa, J, Sugiura, W, Schiffer, C.A.
Deposit date:2008-05-12
Release date:2008-07-08
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structural analysis of human immunodeficiency virus type 1 CRF01_AE protease in complex with the substrate p1-p6.
J.Virol., 82, 2008
4FVP
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BU of 4fvp by Molmil
Crystal structure of the Jak2 pseudokinase domain (apo form)
Descriptor: GLYCEROL, Tyrosine-protein kinase JAK2
Authors:Bandaranayake, R.M, Hubbard, S.R.
Deposit date:2012-06-29
Release date:2012-07-25
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Crystal structures of the JAK2 pseudokinase domain and the pathogenic mutant V617F.
Nat.Struct.Mol.Biol., 19, 2012
4FVQ
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BU of 4fvq by Molmil
Crystal structure of the Jak2 pseudokinase domain (Mg-ATP-bound form)
Descriptor: ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ...
Authors:Bandaranayake, R.M, Hubbard, S.R.
Deposit date:2012-06-29
Release date:2012-07-25
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Crystal structures of the JAK2 pseudokinase domain and the pathogenic mutant V617F.
Nat.Struct.Mol.Biol., 19, 2012
3LZU
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BU of 3lzu by Molmil
Crystal Structure of a Nelfinavir Resistant HIV-1 CRF01_AE Protease variant (N88S) in Complex with the Protease 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, HIV-1 protease
Authors:Schiffer, C.A, Bandaranayake, R.M.
Deposit date:2010-03-01
Release date:2010-08-11
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:The Effect of Clade-Specific Sequence Polymorphisms on HIV-1 Protease Activity and Inhibitor Resistance Pathways.
J.Virol., 84, 2010
3LZS
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BU of 3lzs by Molmil
Crystal Structure of HIV-1 CRF01_AE Protease in Complex with 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, HIV-1 protease
Authors:Schiffer, C.A, Bandaranayake, R.M.
Deposit date:2010-03-01
Release date:2010-08-11
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:The Effect of Clade-Specific Sequence Polymorphisms on HIV-1 Protease Activity and Inhibitor Resistance Pathways.
J.Virol., 84, 2010
3EKT
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BU of 3ekt by Molmil
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
3EKW
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BU of 3ekw by Molmil
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
3EKP
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BU of 3ekp by Molmil
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
3OY4
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BU of 3oy4 by Molmil
Crystal Structure of HIV-1 L76V Protease in Complex with the Protease 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, HIV-1 PROTEASE, ...
Authors:Schiffer, C.A, Nalivaika, E.A, Bandaranayake, R.M.
Deposit date:2010-09-22
Release date:2011-02-09
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Crystal Structure of HIV-1 L76V Protease in Complex with the Protease Inhibitor Darunavir.
To be Published
3OXX
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BU of 3oxx by Molmil
Crystal Structure of HIV-1 I50V, A71V Protease in Complex with the Protease Inhibitor Atazanavir
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, 1,2-ETHANEDIOL, ...
Authors:Schiffer, C.A, Bandaranayake, R.M.
Deposit date:2010-09-22
Release date:2011-09-28
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Structural and thermodynamic basis of amprenavir/darunavir and atazanavir resistance in HIV-1 protease with mutations at residue 50.
J.Virol., 87, 2013
3OXV
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BU of 3oxv by Molmil
Crystal Structure of HIV-1 I50V, A71 Protease in Complex with the protease inhibitor amprenavir.
Descriptor: ACETATE ION, GLYCEROL, HIV-1 Protease, ...
Authors:Schiffer, C.A, Mittal, S, Bandaranayake, R.M.
Deposit date:2010-09-22
Release date:2011-09-28
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Structural and thermodynamic basis of amprenavir/darunavir and atazanavir resistance in HIV-1 protease with mutations at residue 50.
J.Virol., 87, 2013
3OXW
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BU of 3oxw by Molmil
Crystal Structure of HIV-1 I50V, A71V Protease in Complex with the Protease 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, 1,2-ETHANEDIOL, ACETATE ION, ...
Authors:Mittal, S, Bandaranayake, R.M, Schiffer, C.A.
Deposit date:2010-09-22
Release date:2011-09-28
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structural and thermodynamic basis of amprenavir/darunavir and atazanavir resistance in HIV-1 protease with mutations at residue 50.
J.Virol., 87, 2013
3LZV
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BU of 3lzv by Molmil
Structure of Nelfinavir-resistant HIV-1 protease (D30N/N88D) in complex with 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, HIV-1 Protease, ...
Authors:Schiffer, C.A, Kolli, M.
Deposit date:2010-03-01
Release date:2010-08-11
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:The Effect of Clade-Specific Sequence Polymorphisms on HIV-1 Protease Activity and Inhibitor Resistance Pathways.
J.Virol., 84, 2010
3EKX
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BU of 3ekx by Molmil
Crystal structure of the wild-type HIV-1 protease with the inhibitor, Nelfinavir
Descriptor: 2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID TERT-BUTYLAMIDE, ACETATE ION, Protease
Authors:Schiffer, C.A, Nalam, M.N.L.
Deposit date:2008-09-19
Release date:2009-09-01
Last modified:2023-08-30
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
3EKQ
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BU of 3ekq by Molmil
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
3EL1
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BU of 3el1 by Molmil
Crystal Structure of wild-type HIV protease in complex with the inhibitor, Atazanavir
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:Schiffer, C.A, Nalam, M.N.L.
Deposit date:2008-09-19
Release date:2009-09-01
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Extreme Entropy-Enthalpy Compensation in a Drug-Resistant Variant of HIV-1 Protease.
Acs Chem.Biol., 7, 2012
3EL0
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BU of 3el0 by Molmil
Crystal structure of the inhibitor Nelfinavir (NFV) in complex with a multi-drug resistant HIV-1 protease variant (L10I/G48V/I54V/V64I/V82A) (Refer: FLAP+ in citation)
Descriptor: 2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID TERT-BUTYLAMIDE, ACETATE ION, PHOSPHATE ION, ...
Authors:Prabu-Jeyabalan, M, King, N.M.
Deposit date:2008-09-19
Release date:2009-09-01
Last modified:2024-02-21
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
3EKY
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BU of 3eky by Molmil
Crystal Structure of wild-type HIV protease in complex with the inhibitor, Atazanavir
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:Schiffer, C.A, Nalam, M.N.L.
Deposit date:2008-09-19
Release date:2009-09-01
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Extreme Entropy-Enthalpy Compensation in a Drug-Resistant Variant of HIV-1 Protease.
Acs Chem.Biol., 7, 2012
3EL9
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BU of 3el9 by Molmil
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
3EL4
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BU of 3el4 by Molmil
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
3EKV
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BU of 3ekv by Molmil
Crystal structure of the wild type HIV-1 protease with the inhibitor, Amprenavir
Descriptor: ACETATE ION, Protease, {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER
Authors:Schiffer, C.A, Nalam, M.N.L.
Deposit date:2008-09-19
Release date:2009-09-01
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Extreme Entropy-Enthalpy Compensation in a Drug-Resistant Variant of HIV-1 Protease.
Acs Chem.Biol., 7, 2012
3EL5
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BU of 3el5 by Molmil
Crystal structure of nelfinavir (NFV) complexed with a multidrug variant (ACT) (V82T/I84V) of HIV-1 protease
Descriptor: 2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID TERT-BUTYLAMIDE, ACETATE ION, Protease
Authors:King, N, Prabu-Jeyabalan, M, Schiffer, C.
Deposit date:2008-09-20
Release date:2009-09-01
Last modified:2023-08-30
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
4Q1W
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BU of 4q1w by Molmil
Mutations Outside the Active Site of HIV-1 Protease Alter Enzyme Structure and Dynamic Ensemble of the Active Site to Confer Drug Resistance
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, ASPARTYL PROTEASE, ...
Authors:Ragland, D.A, Nalam, M.N.L, Cao, H, Nalivaika, E.A, Cai, Y, Kurt-Yilmaz, N, Schiffer, C.A.
Deposit date:2014-04-04
Release date:2015-02-18
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Drug resistance conferred by mutations outside the active site through alterations in the dynamic and structural ensemble of HIV-1 protease.
J.Am.Chem.Soc., 136, 2014
4Q1Y
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BU of 4q1y by Molmil
Mutations Outside the Active Site of HIV-1 Protease Alter Enzyme Structure and Dynamic Ensemble of the Active Site to Confer Drug Resistance
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:Ragland, D.A, Nalam, M.N.L, Cao, H, Nalivaika, E.A, Cai, Y, Kurt-Yilmaz, N, Schiffer, C.A.
Deposit date:2014-04-04
Release date:2015-02-18
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Drug resistance conferred by mutations outside the active site through alterations in the dynamic and structural ensemble of HIV-1 protease.
J.Am.Chem.Soc., 136, 2014

 

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