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4QA2
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BU of 4qa2 by Molmil
Crystal structure of I243N HDAC8 in complex with SAHA
Descriptor: GLYCEROL, Histone deacetylase 8, OCTANEDIOIC ACID HYDROXYAMIDE PHENYLAMIDE, ...
Authors:Decroos, C, Bowman, C.B, Moser, J.-A.S, Christianson, K.E, Deardorff, M.A, Christianson, D.W.
Deposit date:2014-05-02
Release date:2014-08-06
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.377 Å)
Cite:Compromised Structure and Function of HDAC8 Mutants Identified in Cornelia de Lange Syndrome Spectrum Disorders.
Acs Chem.Biol., 9, 2014
4Q6I
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BU of 4q6i by Molmil
Crystal structure of murine 2D5 Fab, a potent anti-CD4 HIV-1-neutralizing antibody in complex with CD4
Descriptor: Heavy chain of murine 2D5 Fab, Light chain of murine 2D5 Fab, T-cell surface glycoprotein CD4
Authors:Boyington, J.C, Nabel, G.J, Mascola, J.R.
Deposit date:2014-04-22
Release date:2014-07-23
Method:X-RAY DIFFRACTION (3.65 Å)
Cite:Neutralizing antibodies to HIV-1 envelope protect more effectively in vivo than those to the CD4 receptor.
Sci Transl Med, 6, 2014
4QCC
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BU of 4qcc by Molmil
Structure of a cube-shaped, highly porous protein cage designed by fusing symmetric oligomeric domains
Descriptor: 2-dehydro-3-deoxy-6-phosphogalactonate aldolase, peptidyl-prolyl cis-trans isomerase chimera
Authors:Lai, Y.-T, Yeates, T.O.
Deposit date:2014-05-10
Release date:2014-11-19
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (7.078 Å)
Cite:Structure of a designed protein cage that self-assembles into a highly porous cube.
Nat Chem, 6, 2014
4QJ3
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BU of 4qj3 by Molmil
Structure of a fragment of human phospholipase C-beta3 delta472-559, in complex with Galphaq
Descriptor: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-3, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ...
Authors:Lyon, A.M, Tesmer, J.J.G.
Deposit date:2014-06-03
Release date:2014-10-22
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (3 Å)
Cite:Molecular mechanisms of phospholipase C beta 3 autoinhibition.
Structure, 22, 2014
4Q1I
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BU of 4q1i by Molmil
Structure and mechanism of a dehydratase/decarboxylase enzyme couple involved in polyketide beta-branching
Descriptor: GLYCEROL, Polyketide biosynthesis enoyl-CoA isomerase PksI
Authors:Nair, A.V, Race, P.R, Till, M.
Deposit date:2014-04-03
Release date:2015-05-06
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure and mechanism of a dehydratase/decarboxylase enzyme couple involved in polyketide beta-methyl branch incorporation.
Sci Rep, 10, 2020
4Q1J
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BU of 4q1j by Molmil
Structure and mechanism of a dehydratase/decarboxylase enzyme couple involved in polyketide beta-branching
Descriptor: 1,2-ETHANEDIOL, Polyketide biosynthesis enoyl-CoA isomerase PksI, SODIUM ION
Authors:Nair, A.V, Race, P.R, Till, M.
Deposit date:2014-04-03
Release date:2015-05-06
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Structure and mechanism of a dehydratase/decarboxylase enzyme couple involved in polyketide beta-methyl branch incorporation.
Sci Rep, 10, 2020
4QA1
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BU of 4qa1 by Molmil
Crystal structure of A188T HDAC8 in complex with M344
Descriptor: 4-(dimethylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide, GLYCEROL, Histone deacetylase 8, ...
Authors:Decroos, C, Bowman, C.B, Moser, J.-A.S, Christianson, K.E, Deardorff, M.A, Christianson, D.W.
Deposit date:2014-05-02
Release date:2014-08-06
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Compromised Structure and Function of HDAC8 Mutants Identified in Cornelia de Lange Syndrome Spectrum Disorders.
Acs Chem.Biol., 9, 2014
4QA4
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BU of 4qa4 by Molmil
Crystal structure of H334R HDAC8 in complex with M344
Descriptor: 4-(dimethylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide, GLYCEROL, Histone deacetylase 8, ...
Authors:Decroos, C, Bowman, C.B, Moser, J.-A.S, Christianson, K.E, Deardorff, M.A, Christianson, D.W.
Deposit date:2014-05-02
Release date:2014-08-06
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Compromised Structure and Function of HDAC8 Mutants Identified in Cornelia de Lange Syndrome Spectrum Disorders.
Acs Chem.Biol., 9, 2014
4QDA
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BU of 4qda by Molmil
Crystal structure of mutant Thioesterase PA1618 (E64A) from Pseudomonas aeruginosa
Descriptor: Thioesterase PA1618
Authors:Ji, T, Allen, K.N, Dunaway-Mariano, D.
Deposit date:2014-05-13
Release date:2015-05-13
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.299 Å)
Cite:Design and Use of an Ester Analog of CoA to Trap the Michaelis Complex in a Thioesterase
To be Published
4QD7
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BU of 4qd7 by Molmil
Crystal structure of Thioesterase PA1618 from Pseudomonas aeruginosa
Descriptor: Thioesterase PA1618
Authors:Ji, T, Allen, K.N, Dunaway-Mariano, D.
Deposit date:2014-05-13
Release date:2015-05-13
Method:X-RAY DIFFRACTION (1.765 Å)
Cite:Design and Use of an Ester Analog of CoA to Trap the Michaelis Complex in a Thioesterase
To be Published
4QFS
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BU of 4qfs by Molmil
Structure of AMPK in complex with Br2-A769662core activator and STAUROSPORINE inhibitor
Descriptor: 2-bromo-3-(4-bromophenyl)-4-hydroxy-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile, 5'-AMP-activated protein kinase catalytic subunit alpha-1, 5'-AMP-activated protein kinase subunit beta-1, ...
Authors:Calabrese, M.F, Kurumbail, R.G.
Deposit date:2014-05-21
Release date:2014-08-06
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (3.55 Å)
Cite:Structural Basis for AMPK Activation: Natural and Synthetic Ligands Regulate Kinase Activity from Opposite Poles by Different Molecular Mechanisms.
Structure, 22, 2014
4QJ5
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BU of 4qj5 by Molmil
Structure of a fragment of human phospholipase C-beta3 delta472-581, bound to IP3 and in complex with Galphaq
Descriptor: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-3, CALCIUM ION, D-MYO-INOSITOL-1,4,5-TRIPHOSPHATE, ...
Authors:Lyon, A.M, Tesmer, J.J.G.
Deposit date:2014-06-03
Release date:2014-10-22
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (3.41 Å)
Cite:Molecular mechanisms of phospholipase C beta 3 autoinhibition.
Structure, 22, 2014
4Q7S
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BU of 4q7s by Molmil
Crystal Structure of 1-hydroxy-4-methylpyridine-2(1H)-thione bound to human carbonic anhydrase II
Descriptor: 1-hydroxy-4-methylpyridine-2(1H)-thione, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ...
Authors:Martin, D.P, Cohen, S.M.
Deposit date:2014-04-25
Release date:2015-03-11
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Exploring the influence of the protein environment on metal-binding pharmacophores.
J.Med.Chem., 57, 2014
4Q81
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BU of 4q81 by Molmil
Crystal structure of 1-hydroxy-4,6-dimethylpyridine-2(1H)-thione bound to human carbonic anhydrase II
Descriptor: 1-hydroxy-4,6-dimethylpyridine-2(1H)-thione, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
Authors:Martin, D.P, Cohen, S.M.
Deposit date:2014-04-25
Release date:2015-03-11
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Exploring the influence of the protein environment on metal-binding pharmacophores.
J.Med.Chem., 57, 2014
4Q8Z
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BU of 4q8z by Molmil
Crystal structure of 1-hydroxy-4-methylpyridin-2(1H)-one bound to human carbonic anhydrase II
Descriptor: 1-hydroxy-4-methylpyridin-2(1H)-one, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ...
Authors:Martin, D.P, Cohen, S.M.
Deposit date:2014-04-28
Release date:2015-03-11
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Exploring the influence of the protein environment on metal-binding pharmacophores.
J.Med.Chem., 57, 2014
4QA0
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BU of 4qa0 by Molmil
Crystal structure of C153F HDAC8 in complex with SAHA
Descriptor: GLYCEROL, Histone deacetylase 8, OCTANEDIOIC ACID HYDROXYAMIDE PHENYLAMIDE, ...
Authors:Decroos, C, Bowman, C.B, Moser, J.-A.S, Christianson, K.E, Deardorff, M.A, Christianson, D.W.
Deposit date:2014-05-02
Release date:2014-08-06
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.242 Å)
Cite:Compromised Structure and Function of HDAC8 Mutants Identified in Cornelia de Lange Syndrome Spectrum Disorders.
Acs Chem.Biol., 9, 2014
4QDB
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BU of 4qdb by Molmil
Crystal structure of mutant Thioesterase PA1618 (Q49A) from Pseudomonas aeruginosa
Descriptor: Thioesterase PA1618
Authors:Ji, T, Allen, K.N, Dunaway-Mariano, D.
Deposit date:2014-05-13
Release date:2015-05-13
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.023 Å)
Cite:Design and Use of an Ester Analog of CoA to Trap the Michaelis Complex in a Thioesterase
To be Published
4Q9Y
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BU of 4q9y by Molmil
Crystal structure of 3-methylthiophenol bound to human carbonic anhydrase II
Descriptor: 3-methylbenzenethiol, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
Authors:Martin, D.P, Cohen, S.M.
Deposit date:2014-05-02
Release date:2015-03-11
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Exploring the influence of the protein environment on metal-binding pharmacophores.
J.Med.Chem., 57, 2014
4QA3
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BU of 4qa3 by Molmil
Crystal structure of T311M HDAC8 in complex with Trichostatin A (TSA)
Descriptor: GLYCEROL, Histone deacetylase 8, POTASSIUM ION, ...
Authors:Decroos, C, Bowman, C.B, Moser, J.-A.S, Christianson, K.E, Deardorff, M.A, Christianson, D.W.
Deposit date:2014-05-02
Release date:2014-08-06
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.876 Å)
Cite:Compromised Structure and Function of HDAC8 Mutants Identified in Cornelia de Lange Syndrome Spectrum Disorders.
Acs Chem.Biol., 9, 2014
4QD8
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BU of 4qd8 by Molmil
Crystal structure of Thioesterase PA1618 from Pseudomonas aeruginosa in complex with phenacyl-CoA
Descriptor: Thioesterase PA1618, phenacyl coenzyme A
Authors:Ji, T, Allen, K.N, Dunaway-Mariano, D.
Deposit date:2014-05-13
Release date:2015-05-13
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.616 Å)
Cite:Design and Use of an Ester Analog of CoA to Trap the Michaelis Complex in a Thioesterase
To be Published
4QEO
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BU of 4qeo by Molmil
crystal structure of KRYPTONITE in complex with mCHH DNA, H3(1-15) peptide and SAH
Descriptor: DNA 5'-ACTGATGAGTACCAT-3', DNA 5'-GGTACT(5CM)ATCAGTAT-3', Histone H3, ...
Authors:Du, J, Li, S, Patel, D.J.
Deposit date:2014-05-17
Release date:2014-07-30
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Mechanism of DNA Methylation-Directed Histone Methylation by KRYPTONITE.
Mol.Cell, 55, 2014
4QA7
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BU of 4qa7 by Molmil
Crystal structure of H334R/Y306F HDAC8 in complex with a tetrapeptide substrate
Descriptor: 7-AMINO-4-METHYL-CHROMEN-2-ONE, GLYCEROL, Histone deacetylase 8, ...
Authors:Decroos, C, Bowman, C.B, Moser, J.-A.S, Christianson, K.E, Deardorff, M.A, Christianson, D.W.
Deposit date:2014-05-02
Release date:2014-08-06
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Compromised Structure and Function of HDAC8 Mutants Identified in Cornelia de Lange Syndrome Spectrum Disorders.
Acs Chem.Biol., 9, 2014
4QGN
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BU of 4qgn by Molmil
Human acireductone dioxygenase with iron ion and L-methionine in active center
Descriptor: 1,2-dihydroxy-3-keto-5-methylthiopentene dioxygenase, ACETATE ION, CHLORIDE ION, ...
Authors:Milaczewska, A.M, Chruszcz, M, Petkowski, J.J, Niedzialkowska, E, Minor, W, Borowski, T.
Deposit date:2014-05-23
Release date:2015-05-27
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (3.05 Å)
Cite:On the Structure and Reaction Mechanism of Human Acireductone Dioxygenase.
Chemistry, 24, 2018
4QVX
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BU of 4qvx by Molmil
Discovery of a Potent and Selective BCL-XL Inhibitor That Demonstrates Thrombocytopenia and Inhibits Tumor Growth in Vivo
Descriptor: 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl]-5-(3-{4-[3-(dimethylamino)prop-1-yn-1-yl]-2-fluorophenoxy}propyl)-1,3-thiazole-4-carboxylic acid, Bcl-2-like protein 1
Authors:Park, C.H.
Deposit date:2014-07-16
Release date:2015-07-22
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Discovery of a Potent and Selective BCL-XL Inhibitor with in Vivo Activity.
ACS MED.CHEM.LETT., 5, 2014
4R8J
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BU of 4r8j by Molmil
d(TCGGCGCCGA) with lambda-[Ru(TAP)2(dppz)]2+ soaked in D2O
Descriptor: BARIUM ION, CHLORIDE ION, DNA (5'-D(*(THM)P*CP*GP*GP*CP*GP*CP*CP*GP*A)-3'), ...
Authors:Hall, J.P, Gurung, S.P, Winter, G.W, Cardin, C.J.
Deposit date:2014-09-02
Release date:2015-10-28
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.21 Å)
Cite:Monitoring one-electron photo-oxidation of guanine in DNA crystals using ultrafast infrared spectroscopy.
Nat Chem, 7, 2015

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