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4WZC
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BU of 4wzc by Molmil
Understanding Extradiol Dioxygenase Mechanism in NAD+ Biosynthesis by Viewing Catalytic Intermediates - 2,3-cis-4,5-trans ACMS bound to I142A mutant HAO
Descriptor: (2E)-2-amino-3-[(1E)-3-oxoprop-1-en-1-yl]but-2-enedioic acid, 3-hydroxyanthranilate 3,4-dioxygenase, FE (II) ION
Authors:Liu, F, Liu, A.
Deposit date:2014-11-19
Release date:2016-02-10
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.842 Å)
Cite:Probing Extradiol Dioxygenase Mechanism in NAD+ Biosynthesis by Viewing Reaction Cycle Intermediates
To Be Published
9C81
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BU of 9c81 by Molmil
X-ray crystal structure of AmpC beta-lactamase with inhibitor
Descriptor: (2R)-2-phenoxy-3-{[(1S,2S,4S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino}propanoic acid, AmpC Beta-lactamase
Authors:Liu, F, Shoichet, B.K, Bassim, V.
Deposit date:2024-06-11
Release date:2024-06-19
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Improved correlations with score, hit-rate, and affinity as docking library and testing scale increase
To Be Published
9C6P
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BU of 9c6p by Molmil
X-ray crystal structure of AmpC beta-lactamase with inhibitor
Descriptor: 3-chloro-N-(5-chloro-2-methyl-1,3-benzothiazol-6-yl)-2-hydroxybenzene-1-sulfonamide, AmpC Beta-lactamase
Authors:Liu, F, Shoichet, B.K.
Deposit date:2024-06-08
Release date:2024-06-19
Method:X-RAY DIFFRACTION (1.663 Å)
Cite:Improved correlations with score, hit-rate, and affinity as docking library and testing scale increase
To Be Published
9C83
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BU of 9c83 by Molmil
X-ray crystal structure of AmpC beta-lactamase with inhibitor
Descriptor: AmpC Beta-lactamase, N-[(3M)-3-(5-chloro-1,2,3-thiadiazol-4-yl)phenyl]-5-methyl-3-oxo-2,3-dihydro-1,2-oxazole-4-sulfonamide
Authors:Liu, F, Shoichet, B.K.
Deposit date:2024-06-11
Release date:2024-06-19
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Improved correlations with score, hit-rate, and affinity as docking library and testing scale increase
To Be Published
9C84
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BU of 9c84 by Molmil
X-ray crystal structure of AmpC beta-lactamase with inhibitor
Descriptor: 3,5-dichloro-N-(8-fluoroisoquinolin-5-yl)-2-hydroxybenzene-1-sulfonamide, AmpC Beta-lactamase
Authors:Liu, F, Shoichet, B.K.
Deposit date:2024-06-12
Release date:2024-06-19
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Improved correlations with score, hit-rate, and affinity as docking library and testing scale increase
To Be Published
9C8J
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BU of 9c8j by Molmil
X-ray crystal structure of AmpC beta-lactamase with inhibitor
Descriptor: AmpC Beta-lactamase, N-(1-acetyl-2,3-dihydro-1H-indol-4-yl)-3-chloro-2-hydroxybenzene-1-sulfonamide
Authors:Liu, F, Shoichet, B.K.
Deposit date:2024-06-12
Release date:2024-06-19
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Improved correlations with score, hit-rate, and affinity as docking library and testing scale increase
To Be Published
8GLS
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BU of 8gls by Molmil
Complex of human cystic fibrosis transmembrane conductance regulator (CFTR) and Z1834339853
Descriptor: (2S)-1-(3-amino-6-fluoro-1H-indazol-1-yl)-2-methyl-3-phenoxypropan-1-one, (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, ADENOSINE-5'-TRIPHOSPHATE, ...
Authors:Liu, F, Chen, J.
Deposit date:2023-03-23
Release date:2024-06-26
Method:ELECTRON MICROSCOPY (3.8 Å)
Cite:Structure-based discovery of positive and negative CFTR modulators
To Be Published
3CYW
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BU of 3cyw by Molmil
Effect of Flap Mutations on Structure of HIV-1 Protease and Inhibition by Saquinavir and Darunavir
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:Liu, F, Weber, I.T.
Deposit date:2008-04-27
Release date:2008-05-27
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Effect of flap mutations on structure of HIV-1 protease and inhibition by saquinavir and darunavir.
J.Mol.Biol., 381, 2008
6O2P
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BU of 6o2p by Molmil
Complex of ivacaftor with cystic fibrosis transmembrane conductance regulator (CFTR)
Descriptor: (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, ADENOSINE-5'-TRIPHOSPHATE, Cystic fibrosis transmembrane conductance regulator, ...
Authors:Liu, F, Zhang, Z, Chen, J, Levit, A, Shoichet, B.
Deposit date:2019-02-24
Release date:2019-06-26
Last modified:2024-05-15
Method:ELECTRON MICROSCOPY (3.3 Å)
Cite:Structural identification of a hotspot on CFTR for potentiation.
Science, 364, 2019
3CYX
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BU of 3cyx by Molmil
Crystal structure of HIV-1 mutant I50V and inhibitor saquinavira
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, ACETIC ACID, GLYCEROL, ...
Authors:Liu, F, Weber, I.T.
Deposit date:2008-04-27
Release date:2008-05-27
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Effect of flap mutations on structure of HIV-1 protease and inhibition by saquinavir and darunavir.
J.Mol.Biol., 381, 2008
3D1Z
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BU of 3d1z by Molmil
Crystal structure of HIV-1 mutant I54M and 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, ACETIC ACID, CHLORIDE ION, ...
Authors:Liu, F, Kovalesky, A.Y, Tie, Y, Ghosh, A.K, Harrison, R.W, Weber, I.T.
Deposit date:2008-05-07
Release date:2008-05-27
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Effect of flap mutations on structure of HIV-1 protease and inhibition by saquinavir and darunavir.
J.Mol.Biol., 381, 2008
3D20
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BU of 3d20 by Molmil
Crystal structure of HIV-1 mutant I54V and inhibitor DARUNAVIA
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, HIV-1 Protease, ...
Authors:Liu, F, Kovalesky, A.Y, Tie, Y, Ghosh, A.K, Harrison, R.W, Weber, I.T.
Deposit date:2008-05-07
Release date:2008-05-27
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:Effect of flap mutations on structure of HIV-1 protease and inhibition by saquinavir and darunavir.
J.Mol.Biol., 381, 2008
3D1Y
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BU of 3d1y by Molmil
Crystal structure of HIV-1 mutant I54V and inhibitor SAQUINA
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, CHLORIDE ION, HIV-1 Protease, ...
Authors:Liu, F, Weber, I.T.
Deposit date:2008-05-06
Release date:2008-05-27
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:Effect of flap mutations on structure of HIV-1 protease and inhibition by saquinavir and darunavir.
J.Mol.Biol., 381, 2008
3D1X
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BU of 3d1x by Molmil
Crystal structure of HIV-1 mutant I54M and inhibitor 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, CHLORIDE ION, GLYCEROL, ...
Authors:Liu, F, Weber, I.T.
Deposit date:2008-05-06
Release date:2008-06-03
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:Effect of flap mutations on structure of HIV-1 protease and inhibition by saquinavir and darunavir.
J.Mol.Biol., 381, 2008
4EWE
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BU of 4ewe by Molmil
Study on structure and function relationships in human Pirin with Manganese ion
Descriptor: 1,2-ETHANEDIOL, MANGANESE (II) ION, Pirin
Authors:Liu, F, Rehmani, I, Fu, R, Esaka, S, Chen, L, Serrano, V, Liu, A.
Deposit date:2012-04-26
Release date:2013-05-29
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.56 Å)
Cite:Pirin is an iron-dependent redox regulator of NF-kappa B.
Proc.Natl.Acad.Sci.USA, 110, 2013
4EWA
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BU of 4ewa by Molmil
Study on structure and function relationships in human Pirin with Fe ion
Descriptor: FE (III) ION, Pirin
Authors:Liu, F, Rehmani, I, Chen, L, Fu, R, Serrano, V, Wilson, D.W, Liu, A.
Deposit date:2012-04-26
Release date:2013-05-29
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.47 Å)
Cite:Pirin is an iron-dependent redox regulator of NF-kappa B.
Proc.Natl.Acad.Sci.USA, 110, 2013
4IGM
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BU of 4igm by Molmil
2.39 Angstrom X-ray Crystal structure of human ACMSD
Descriptor: 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase, ZINC ION
Authors:Liu, F, Liu, A.
Deposit date:2012-12-17
Release date:2014-05-07
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.391 Å)
Cite:2.39 Angstrom X-ray Crystal structure of human ACMSD
To be Published
4ERO
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BU of 4ero by Molmil
Study on structure and function relationships in human Pirin with Cobalt ion
Descriptor: 1,2-ETHANEDIOL, COBALT (II) ION, Pirin
Authors:Liu, F, Rehmani, I, Fu, R, Esaka, S, Chen, L, Serrano, V, Liu, A.
Deposit date:2012-04-20
Release date:2013-05-29
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Pirin is an iron-dependent redox regulator of NF-kappa B.
Proc.Natl.Acad.Sci.USA, 110, 2013
4L2N
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BU of 4l2n by Molmil
Understanding Extradiol Dioxygenase Mechanism in NAD+ Biosynthesis by Viewing Catalytic Intermediates - ligand-free structure
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-hydroxyanthranilate 3,4-dioxygenase, CHLORIDE ION, ...
Authors:Liu, F, Liu, A.
Deposit date:2013-06-04
Release date:2015-05-06
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:An Iron Reservoir to the Catalytic Metal: THE RUBREDOXIN IRON IN AN EXTRADIOL DIOXYGENASE.
J.Biol.Chem., 290, 2015
4GUL
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BU of 4gul by Molmil
Study on structure and function relationships in human ferric Pirin
Descriptor: FE (III) ION, Pirin
Authors:Liu, F, Rehmani, I, Fu, R, Esaka, S, Chen, L, Serrano, V, Liu, A.
Deposit date:2012-08-29
Release date:2013-05-29
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Pirin is an iron-dependent redox regulator of NF-kappa B.
Proc.Natl.Acad.Sci.USA, 110, 2013
4EWD
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BU of 4ewd by Molmil
Study on structure and function relationships in human Pirin with Mn ion
Descriptor: MANGANESE (II) ION, Pirin
Authors:Liu, F, Rehmani, I, Chen, L, Fu, R, Serrano, V, Wilson, D.W, Liu, A.
Deposit date:2012-04-26
Release date:2013-05-29
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Pirin is an iron-dependent redox regulator of NF-kappa B.
Proc.Natl.Acad.Sci.USA, 110, 2013
4HLT
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BU of 4hlt by Molmil
Crystal structure of ferric E32V Pirin
Descriptor: FE (II) ION, Pirin
Authors:Liu, F, Rehmani, I, Esaki, S, Fu, R, Chen, L, Serrano, V, Liu, A.
Deposit date:2012-10-17
Release date:2013-05-29
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Pirin is an iron-dependent redox regulator of NF-kappa B.
Proc.Natl.Acad.Sci.USA, 110, 2013
4HVR
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BU of 4hvr by Molmil
X-ray crystal structure of salicylic acid bound 3-hydroxyanthranilate-3,4-dioxygenase from cupriavidus metallidurans
Descriptor: 2-HYDROXYBENZOIC ACID, 3-hydroxyanthranilate 3,4-dioxygenase, FE (III) ION
Authors:Liu, F, Chen, L, Liu, A.
Deposit date:2012-11-06
Release date:2013-11-27
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:X-ray crystal structure of salicylic acid bound 3-hydroxyanthranilate-3,4-dioxygenase from cupriavidus metallidurans
To be Published
4HVO
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BU of 4hvo by Molmil
1.75 angstrom x-ray crystal structure of cufe reconstituted 3-hydroxyanthranilate-3,4-dioxygenase from cupriavidus metallidurans
Descriptor: 3-hydroxyanthranilate 3,4-dioxygenase, COPPER (II) ION, FE (II) ION
Authors:Liu, F, Chen, L, Liu, A.
Deposit date:2012-11-06
Release date:2013-11-27
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:An Iron Reservoir to the Catalytic Metal: THE RUBREDOXIN IRON IN AN EXTRADIOL DIOXYGENASE.
J.Biol.Chem., 290, 2015
4HVQ
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BU of 4hvq by Molmil
X-ray crystal structure of FECU reconstituted 3-hydroxyanthranilate-3,4-dioxygenase from cupriavidus metallidurans
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-hydroxyanthranilate 3,4-dioxygenase, FE (II) ION
Authors:Liu, F, Chen, L, Liu, A.
Deposit date:2012-11-06
Release date:2013-11-27
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.81 Å)
Cite:An Iron Reservoir to the Catalytic Metal: THE RUBREDOXIN IRON IN AN EXTRADIOL DIOXYGENASE.
J.Biol.Chem., 290, 2015

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