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PDB: 95 results
3B7V
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BU of 3b7v by Molmil
HIV-1 protease complexed with gem-diol-amine tetrahedral intermediate NLLTQI
Descriptor: CHLORIDE ION, GLYCEROL, Protease, ...
Authors:Kovalevsky, A.Y, Chumanevich, A.A, Weber, I.T.
Deposit date:2007-10-31
Release date:2007-12-18
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.46 Å)
Cite:Caught in the Act: The 1.5 A Resolution Crystal Structures of the HIV-1 Protease and the I54V Mutant Reveal a Tetrahedral Reaction Intermediate.
Biochemistry, 46, 2007
2F8G
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BU of 2f8g by Molmil
HIV-1 protease mutant I50V complexed with inhibitor TMC114
Descriptor: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, ACETIC ACID, CHLORIDE ION, ...
Authors:Kovalevsky, A.Y, Weber, I.T.
Deposit date:2005-12-02
Release date:2006-03-07
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.22 Å)
Cite:Effectiveness of Nonpeptide Clinical Inhibitor TMC-114 on HIV-1 Protease with Highly Drug Resistant Mutations D30N, I50V, and L90M.
J.Med.Chem., 49, 2006
2F80
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BU of 2f80 by Molmil
HIV-1 Protease mutant D30N complexed with inhibitor TMC114
Descriptor: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, CHLORIDE ION, POL POLYPROTEIN, ...
Authors:Kovalevsky, A.Y, Weber, I.T.
Deposit date:2005-12-01
Release date:2006-03-07
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Effectiveness of Nonpeptide Clinical Inhibitor TMC-114 on HIV-1 Protease with Highly Drug Resistant Mutations D30N, I50V, and L90M.
J.Med.Chem., 49, 2006
2F81
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BU of 2f81 by Molmil
HIV-1 Protease mutant L90M complexed with inhibitor TMC114
Descriptor: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, CHLORIDE ION, GLYCEROL, ...
Authors:Kovalevsky, A.Y, Weber, I.T.
Deposit date:2005-12-01
Release date:2006-03-07
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Effectiveness of Nonpeptide Clinical Inhibitor TMC-114 on HIV-1 Protease with Highly Drug Resistant Mutations D30N, I50V, and L90M.
J.Med.Chem., 49, 2006
2G69
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BU of 2g69 by Molmil
Structure of Unliganded HIV-1 Protease F53L Mutant
Descriptor: protease
Authors:Kovalevsky, A.Y, Liu, F.
Deposit date:2006-02-24
Release date:2006-05-09
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Mechanism of Drug Resistance Revealed by the Crystal Structure of the Unliganded HIV-1 Protease with F53L Mutation.
J.Mol.Biol., 358, 2006
2HB3
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BU of 2hb3 by Molmil
Wild-type HIV-1 Protease in complex with potent inhibitor GRL06579
Descriptor: (3AS,5R,6AR)-HEXAHYDRO-2H-CYCLOPENTA[B]FURAN-5-YL (2S,3S)-3-HYDROXY-4-(4-(HYDROXYMETHYL)-N-ISOBUTYLPHENYLSULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE, CHLORIDE ION, GLYCEROL, ...
Authors:Kovalevsky, A.Y, Weber, I.T.
Deposit date:2006-06-13
Release date:2006-08-29
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Structure-Based Design of Novel HIV-1 Protease Inhibitors To Combat Drug Resistance.
J.Med.Chem., 49, 2006
3OXC
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BU of 3oxc by Molmil
Wild Type HIV-1 Protease with Antiviral Drug Saquinavir
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, FORMIC ACID, Protease, ...
Authors:Kovalevsky, A.Y, Wang, Y.-F, Tie, Y, Weber, I.T.
Deposit date:2010-09-21
Release date:2010-11-10
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.16 Å)
Cite:Atomic resolution crystal structures of HIV-1 protease and mutants V82A and I84V with saquinavir
Proteins, 67, 2007
4DH5
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BU of 4dh5 by Molmil
Room temperature X-ray structure of cAMP dependent Protein Kinase A catalytic subunit with high Mg2+, ADP, Phosphate, and IP20
Descriptor: ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, PHOSPHATE ION, ...
Authors:Kovalevsky, A.Y, Langan, P.
Deposit date:2012-01-27
Release date:2012-06-27
Last modified:2013-01-23
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Low- and room-temperature X-ray structures of protein kinase A ternary complexes shed new light on its activity.
Acta Crystallogr.,Sect.D, 68, 2012
4DH3
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BU of 4dh3 by Molmil
Low temperature X-ray structure of cAMP dependent Protein Kinase A catalytic subunit with high Mg2+, ATP and IP20
Descriptor: ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, cAMP-dependent protein kinase catalytic subunit alpha, ...
Authors:Kovalevsky, A.Y, Langan, P.
Deposit date:2012-01-27
Release date:2012-06-27
Last modified:2013-03-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Low- and room-temperature X-ray structures of protein kinase A ternary complexes shed new light on its activity.
Acta Crystallogr.,Sect.D, 68, 2012
4DH7
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BU of 4dh7 by Molmil
Low temperature X-ray structure of cAMP dependent Protein Kinase A catalytic subunit with high Mg2+, AMP-PNP and IP20'
Descriptor: MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, cAMP-dependent protein kinase catalytic subunit alpha, ...
Authors:Kovalevsky, A.Y, Langan, P.
Deposit date:2012-01-27
Release date:2012-06-27
Last modified:2013-03-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Low- and room-temperature X-ray structures of protein kinase A ternary complexes shed new light on its activity.
Acta Crystallogr.,Sect.D, 68, 2012
4DH1
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BU of 4dh1 by Molmil
Low temperature X-ray structure of cAMP dependent Protein Kinase A catalytic subunit with low Mg2+, ATP and IP20
Descriptor: ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, cAMP-dependent protein kinase catalytic subunit alpha, ...
Authors:Kovalevsky, A.Y, Langan, P.
Deposit date:2012-01-27
Release date:2012-06-27
Last modified:2013-03-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Low- and room-temperature X-ray structures of protein kinase A ternary complexes shed new light on its activity.
Acta Crystallogr.,Sect.D, 68, 2012
4DH8
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BU of 4dh8 by Molmil
Room temperature X-ray structure of cAMP dependent Protein Kinase A catalytic subunit with high Mg2+, AMP-PNP and IP20
Descriptor: MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, cAMP-dependent protein kinase catalytic subunit alpha, ...
Authors:Kovalevsky, A.Y, Langan, P.
Deposit date:2012-01-27
Release date:2012-06-27
Last modified:2013-03-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Low- and room-temperature X-ray structures of protein kinase A ternary complexes shed new light on its activity.
Acta Crystallogr.,Sect.D, 68, 2012
3QYS
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BU of 3qys by Molmil
Room Temperature X-ray Structure of D-Xylose Isomerase in complex with 0.6Ni2+ cation bound in M2 metal binding site at pH=5.8
Descriptor: NICKEL (II) ION, Xylose isomerase
Authors:Kovalevsky, A.Y, Hanson, L, Langan, P.
Deposit date:2011-03-03
Release date:2011-08-17
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Identification of the Elusive Hydronium Ion Exchanging Roles with a Proton in an Enzyme at Lower pH Values.
Angew.Chem.Int.Ed.Engl., 50, 2011
3QZA
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BU of 3qza by Molmil
Joint neutron and X-ray structure of apo-D-Xylose Isomerase at pH=5.9
Descriptor: Xylose isomerase, deuterium(1+)
Authors:Kovalevsky, A.Y, Hanson, L, Langan, P.
Deposit date:2011-03-04
Release date:2011-08-17
Last modified:2023-09-13
Method:NEUTRON DIFFRACTION (2 Å), X-RAY DIFFRACTION
Cite:Identification of the Elusive Hydronium Ion Exchanging Roles with a Proton in an Enzyme at Lower pH Values.
Angew.Chem.Int.Ed.Engl., 50, 2011
4FC1
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BU of 4fc1 by Molmil
Ultra-high resolution neutron structure of crambin at room-temperature
Descriptor: Crambin
Authors:Kovalevsky, A.Y, Chen, J.C.-H.
Deposit date:2012-05-23
Release date:2012-09-19
Last modified:2018-06-06
Method:NEUTRON DIFFRACTION (1.1 Å)
Cite:Direct observation of hydrogen atom dynamics and interactions by ultrahigh resolution neutron protein crystallography.
Proc.Natl.Acad.Sci.USA, 109, 2012
4JEC
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BU of 4jec by Molmil
Joint neutron and X-ray structure of per-deuterated HIV-1 protease in complex with clinical inhibitor amprenavir
Descriptor: CHLORIDE ION, HIV-1 protease, {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER
Authors:Kovalevsky, A.Y, Weber, I.T, Langan, P.
Deposit date:2013-02-26
Release date:2013-07-24
Last modified:2024-02-28
Method:NEUTRON DIFFRACTION (2.01 Å), X-RAY DIFFRACTION
Cite:Joint X-ray/Neutron Crystallographic Study of HIV-1 Protease with Clinical Inhibitor Amprenavir: Insights for Drug Design.
J.Med.Chem., 56, 2013
3KBV
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BU of 3kbv by Molmil
Room temperature structure of D-Xylose Isomerase in complex with 2Ni(2+) co-factors
Descriptor: NICKEL (II) ION, Xylose isomerase
Authors:Kovalevsky, A.Y, Hanson, L, Langan, P.
Deposit date:2009-10-20
Release date:2010-06-16
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Metal ion roles and the movement of hydrogen during reaction catalyzed by D-xylose isomerase: a joint x-ray and neutron diffraction study.
Structure, 18, 2010
3KBM
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BU of 3kbm by Molmil
Room Temperature X-ray structure of D-Xylose Isomerase complexed with 2Cd(2+) co-factors and d12-D-alpha-glucose in the cyclic form
Descriptor: CADMIUM ION, Xylose isomerase, alpha-D-glucopyranose
Authors:Kovalevsky, A.Y, Hanson, L, Langan, P.
Deposit date:2009-10-20
Release date:2010-06-16
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2 Å)
Cite:Metal ion roles and the movement of hydrogen during reaction catalyzed by D-xylose isomerase: a joint x-ray and neutron diffraction study.
Structure, 18, 2010
3KBS
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BU of 3kbs by Molmil
Room Temperature X-ray structure of D-Xylose Isomerase in complex with 2Cd(2+) co-factors
Descriptor: CADMIUM ION, Xylose isomerase
Authors:Kovalevsky, A.Y, Hanson, L, Langan, P.
Deposit date:2009-10-20
Release date:2010-06-16
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Metal ion roles and the movement of hydrogen during reaction catalyzed by D-xylose isomerase: a joint x-ray and neutron diffraction study.
Structure, 18, 2010
3KCJ
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BU of 3kcj by Molmil
Room temperature neutron structure of apo-D-Xylose Isomerase (refined jointly with X-ray structure 3KBJ)
Descriptor: Xylose isomerase
Authors:Kovalevsky, A.Y, Langan, P.
Deposit date:2009-10-21
Release date:2010-09-29
Last modified:2024-04-03
Method:NEUTRON DIFFRACTION (1.8 Å), X-RAY DIFFRACTION
Cite:Identification of the Elusive Hydronium Ion Exchanging Roles with a Proton in an Enzyme at Lower pH Values
Angew.Chem.Int.Ed.Engl., 50, 2011
3KBW
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BU of 3kbw by Molmil
Room temperature X-ray mixed-metal structure of D-Xylose Isomerase in complex with Ni(2+) and Mg(2+) co-factors
Descriptor: MAGNESIUM ION, NICKEL (II) ION, Xylose isomerase
Authors:Kovalevsky, A.Y, Hanson, L, Langan, P.
Deposit date:2009-10-20
Release date:2010-06-16
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Metal ion roles and the movement of hydrogen during reaction catalyzed by D-xylose isomerase: a joint x-ray and neutron diffraction study.
Structure, 18, 2010
3KCL
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BU of 3kcl by Molmil
Room temperature neutron structure of D-Xylose Isomerase in complex with two Cd2+ cations and d12-D-alpha-glucose in the ring form (refined jointly with X-ray structure 3KBM)
Descriptor: CADMIUM ION, Xylose isomerase, alpha-D-glucopyranose
Authors:Kovalevsky, A.Y, Langan, P.
Deposit date:2009-10-21
Release date:2010-06-16
Last modified:2024-04-03
Method:NEUTRON DIFFRACTION (2 Å), X-RAY DIFFRACTION
Cite:Metal ion roles and the movement of hydrogen during reaction catalyzed by D-xylose isomerase: a joint x-ray and neutron diffraction study.
Structure, 18, 2010
3KBJ
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BU of 3kbj by Molmil
Room temperature X-ray structure of apo-D-Xylose Isomerase
Descriptor: Xylose isomerase
Authors:Kovalevsky, A.Y, Hanson, L, Langan, P.
Deposit date:2009-10-20
Release date:2010-09-29
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2 Å)
Cite:Identification of the Elusive Hydronium Ion Exchanging Roles with a Proton in an Enzyme at Lower pH Values.
Angew.Chem.Int.Ed.Engl., 50, 2011
3KCO
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BU of 3kco by Molmil
Room temperature neutron structure of D-Xylose Isomerase in complex with two Ni2+ cations and d12-D-glucose in the linear form (refined jointly with X-ray structure 3KBN)
Descriptor: D-glucose, NICKEL (II) ION, Xylose isomerase
Authors:Kovalevsky, A.Y, Langan, P.
Deposit date:2009-10-21
Release date:2010-06-16
Last modified:2024-04-03
Method:NEUTRON DIFFRACTION (1.8 Å), X-RAY DIFFRACTION
Cite:Metal ion roles and the movement of hydrogen during reaction catalyzed by D-xylose isomerase: a joint x-ray and neutron diffraction study.
Structure, 18, 2010
3KBN
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BU of 3kbn by Molmil
Room temperature structure of D-Xylose Isomerase in complex with 2Ni(2+) co-factors and d12-D-glucose in the linear form
Descriptor: D-glucose, NICKEL (II) ION, Xylose isomerase
Authors:Kovalevsky, A.Y, Hanson, L, Langan, P.
Deposit date:2009-10-20
Release date:2010-06-16
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:Metal ion roles and the movement of hydrogen during reaction catalyzed by D-xylose isomerase: a joint x-ray and neutron diffraction study.
Structure, 18, 2010

 

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