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3ENV
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BU of 3env by Molmil
Substrate and inhibitor complexes of ribose 5-phosphate isomerase from Vibrio vulnificus YJ016
Descriptor: 5-O-phosphono-beta-D-arabinofuranose, Ribose-5-phosphate isomerase A
Authors:Min, K, Kwon, T.H, Kim, T.G.
Deposit date:2008-09-26
Release date:2009-09-29
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal structures of substrate and inhibitor complexes of ribose 5-phosphate isomerase A from Vibrio vulnificus YJ016
Mol.Cells, 27, 2009
4N1D
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BU of 4n1d by Molmil
Nodal/BMP2 chimera NB250
Descriptor: Nodal/BMP2 chimera protein
Authors:Esquivies, L.
Deposit date:2013-10-04
Release date:2013-12-04
Last modified:2017-07-26
Method:X-RAY DIFFRACTION (1.912 Å)
Cite:Designer Nodal/BMP2 Chimeras Mimic Nodal Signaling, Promote Chondrogenesis, and Reveal a BMP2-like Structure.
J.Biol.Chem., 289, 2014
3EQB
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BU of 3eqb by Molmil
X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in a complex with ligand and MgATP
Descriptor: ADENOSINE-5'-TRIPHOSPHATE, Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ...
Authors:Ohren, J.F, Pavlovsky, A, Zhang, E.
Deposit date:2008-09-30
Release date:2008-11-11
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.62 Å)
Cite:2-Alkylamino- and alkoxy-substituted 2-amino-1,3,4-oxadiazoles-O-Alkyl benzohydroxamate esters replacements retain the desired inhibition and selectivity against MEK (MAP ERK kinase).
Bioorg.Med.Chem.Lett., 18, 2008
8FFZ
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BU of 8ffz by Molmil
TFIIIA-TFIIIC-Brf1-TBP complex bound to 5S rRNA gene
Descriptor: DNA (151-MER), Transcription factor IIIA, Transcription factor IIIB 70 kDa subunit,TATA-box-binding protein, ...
Authors:Talyzina, A, He, Y.
Deposit date:2022-12-11
Release date:2023-06-21
Last modified:2023-08-16
Method:ELECTRON MICROSCOPY (3.8 Å)
Cite:Structural basis of TFIIIC-dependent RNA polymerase III transcription initiation.
Mol.Cell, 83, 2023
8JI1
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BU of 8ji1 by Molmil
Crystal structure of Ham1 from Plasmodium falciparum
Descriptor: Inosine triphosphate pyrophosphatase
Authors:Pramanik, A, Datta, S.
Deposit date:2023-05-25
Release date:2024-05-29
Last modified:2024-08-07
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structure-function analysis of nucleotide housekeeping protein HAM1 from human malaria parasite Plasmodium falciparum.
Febs J., 2024
2V59
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BU of 2v59 by Molmil
CRYSTAL STRUCTURE OF BIOTIN CARBOXYLASE FROM E.COLI IN COMPLEX WITH POTENT INHIBITOR 2
Descriptor: 6-(2,6-DIMETHOXYPHENYL)PYRIDO[2,3-D]PYRIMIDINE-2,7-DIAMINE, BIOTIN CARBOXYLASE
Authors:Mochalkin, I, Miller, J.R.
Deposit date:2008-10-02
Release date:2009-01-13
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:A Class of Selective Antibacterials Derived from a Protein Kinase Inhibitor Pharmacophore.
Proc.Natl.Acad.Sci.USA, 106, 2009
2V58
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BU of 2v58 by Molmil
CRYSTAL STRUCTURE OF BIOTIN CARBOXYLASE FROM E.COLI IN COMPLEX WITH POTENT INHIBITOR 1
Descriptor: 6-(2,6-dibromophenyl)pyrido[2,3-d]pyrimidine-2,7-diamine, BIOTIN CARBOXYLASE, CHLORIDE ION
Authors:Mochalkin, I, Miller, J.R.
Deposit date:2008-10-02
Release date:2009-01-13
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:A Class of Selective Antibacterials Derived from a Protein Kinase Inhibitor Pharmacophore.
Proc.Natl.Acad.Sci.USA, 106, 2009
2V5A
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BU of 2v5a by Molmil
CRYSTAL STRUCTURE OF BIOTIN CARBOXYLASE FROM E.COLI IN COMPLEX WITH POTENT INHIBITOR 3
Descriptor: 7-(2,5-dihydropyrrol-1-yl)-6-phenyl-pyrido[6,5-d]pyrimidin-2-amine, BIOTIN CARBOXYLASE, CHLORIDE ION
Authors:Mochalkin, I, Miller, J.R.
Deposit date:2008-10-02
Release date:2009-01-13
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:A Class of Selective Antibacterials Derived from a Protein Kinase Inhibitor Pharmacophore.
Proc.Natl.Acad.Sci.USA, 106, 2009
2AYK
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BU of 2ayk by Molmil
INHIBITOR-FREE CATALYTIC FRAGMENT OF HUMAN FIBROBLAST COLLAGENASE, NMR, MINIMIZED AVERAGE STRUCTURE
Descriptor: CALCIUM ION, COLLAGENASE, ZINC ION
Authors:Powers, R, Moy, F.J.
Deposit date:1997-11-06
Release date:1998-02-25
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:High-resolution solution structure of the inhibitor-free catalytic fragment of human fibroblast collagenase determined by multidimensional NMR.
Biochemistry, 37, 1998
6N3W
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BU of 6n3w by Molmil
Human Histidine Triad Nucleotide Binding Protein 1 (Hint1) with Bound 5'-O-[3-Phenyl-1-Ethyl]Carbamoyl Guanosine
Descriptor: 5'-O-[(2-phenylethyl)carbamoyl]guanosine, Histidine triad nucleotide-binding protein 1
Authors:Strom, A.M, Finzel, B.C.
Deposit date:2018-11-16
Release date:2019-09-18
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Inhibition of HINT1 Modulates Spinal Nociception and NMDA Evoked Behavior in Mice.
Acs Chem Neurosci, 10, 2019
7L1D
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BU of 7l1d by Molmil
Crystal structure of human 21LT2-2 TCR bound to HLA-A*03:01 in complex with a mutant PIK3CA peptide
Descriptor: ACETATE ION, Beta-2-microglobulin, GLYCEROL, ...
Authors:Ma, J, Baker, B.M.
Deposit date:2020-12-14
Release date:2022-03-23
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (3.11 Å)
Cite:Immunogenicity and therapeutic targeting of a public neoantigen derived from mutated PIK3CA.
Nat Med, 28, 2022
7L1C
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BU of 7l1c by Molmil
Crystal structure of HLA-A*03:01 in complex with a mutant PIK3CA peptide
Descriptor: Beta-2-microglobulin, FORMIC ACID, GLYCEROL, ...
Authors:Ma, J, Baker, B.M.
Deposit date:2020-12-14
Release date:2022-03-23
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Immunogenicity and therapeutic targeting of a public neoantigen derived from mutated PIK3CA.
Nat Med, 28, 2022
7L1B
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BU of 7l1b by Molmil
Crystal structure of HLA-A*03:01 in complex with a wild-type PIK3CA peptide
Descriptor: Beta-2-microglobulin, GLYCEROL, HLA class I histocompatibility antigen, ...
Authors:Ma, J, Baker, B.M.
Deposit date:2020-12-14
Release date:2022-03-23
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.04 Å)
Cite:Immunogenicity and therapeutic targeting of a public neoantigen derived from mutated PIK3CA.
Nat Med, 28, 2022
6N3Y
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BU of 6n3y by Molmil
Human Histidine Triad Nucleotide Binding Protein 1 (Hint1) with Bound 5'-O-[(3-Indolyl)-1-Ethyl]Carbamoyl Guanosine
Descriptor: 5'-O-{[2-(1H-indol-3-yl)ethyl]carbamoyl}guanosine, CHLORIDE ION, Histidine triad nucleotide-binding protein 1
Authors:Strom, A.M, Finzel, B.C.
Deposit date:2018-11-16
Release date:2019-09-18
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Inhibition of HINT1 Modulates Spinal Nociception and NMDA Evoked Behavior in Mice.
Acs Chem Neurosci, 10, 2019
6N3V
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BU of 6n3v by Molmil
Human Histidine Triad Nucleotide Binding Protein 1 (Hint1) with Bound 5'-O-[1-Ethyl]Carbamoyl Guanosine
Descriptor: 5'-O-(ethylcarbamoyl)guanosine, CHLORIDE ION, Histidine triad nucleotide-binding protein 1
Authors:Strom, A.M, Finzel, B.C.
Deposit date:2018-11-16
Release date:2019-09-18
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Inhibition of HINT1 Modulates Spinal Nociception and NMDA Evoked Behavior in Mice.
Acs Chem Neurosci, 10, 2019
6N3X
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BU of 6n3x by Molmil
Human Histidine Triad Nucleotide Binding Protein 1 (Hint1) with Bound 5'-O-[1-Benzyl]Carbamoyl Guanosine
Descriptor: 1,2-ETHANEDIOL, 5'-O-(benzylcarbamoyl)guanosine, CHLORIDE ION, ...
Authors:Strom, A.M, Finzel, B.C.
Deposit date:2018-11-16
Release date:2019-09-18
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Inhibition of HINT1 Modulates Spinal Nociception and NMDA Evoked Behavior in Mice.
Acs Chem Neurosci, 10, 2019
1AYK
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BU of 1ayk by Molmil
INHIBITOR-FREE CATALYTIC FRAGMENT OF HUMAN FIBROBLAST COLLAGENASE, NMR, 30 STRUCTURES
Descriptor: CALCIUM ION, COLLAGENASE, ZINC ION
Authors:Powers, R, Moy, F.J.
Deposit date:1997-11-06
Release date:1998-02-25
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:High-resolution solution structure of the inhibitor-free catalytic fragment of human fibroblast collagenase determined by multidimensional NMR.
Biochemistry, 37, 1998
1S9J
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BU of 1s9j by Molmil
X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in a complex with ligand and MgATP
Descriptor: 5-BROMO-N-(2,3-DIHYDROXYPROPOXY)-3,4-DIFLUORO-2-[(2-FLUORO-4-IODOPHENYL)AMINO]BENZAMIDE, ADENOSINE-5'-TRIPHOSPHATE, Dual specificity mitogen-activated protein kinase kinase 1, ...
Authors:Ohren, J.F, Chen, H, Pavlovsky, A, Whitehead, C, Yan, C, McConnell, P, Delaney, A, Dudley, D.T, Sebolt-Leopold, J, Hasemann, C.A.
Deposit date:2004-02-04
Release date:2004-11-23
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structures of human MAP kinase kinase 1 (MEK1) and MEK2 describe novel noncompetitive kinase inhibition.
Nat.Struct.Mol.Biol., 11, 2004
7RRG
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BU of 7rrg by Molmil
Crystal structure of human 0606T1-2 TCR bound to HLA-A*03:01 in complex with a mutant PIK3CA peptide
Descriptor: Beta-2-microglobulin, GLYCEROL, HLA class I histocompatibility antigen, ...
Authors:Ma, J, Baker, B.M.
Deposit date:2021-08-09
Release date:2022-03-23
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:Immunogenicity and therapeutic targeting of a public neoantigen derived from mutated PIK3CA.
Nat Med, 28, 2022
1S9I
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BU of 1s9i by Molmil
X-ray structure of the human mitogen-activated protein kinase kinase 2 (MEK2)in a complex with ligand and MgATP
Descriptor: 5-{3,4-DIFLUORO-2-[(2-FLUORO-4-IODOPHENYL)AMINO]PHENYL}-N-(2-MORPHOLIN-4-YLETHYL)-1,3,4-OXADIAZOL-2-AMINE, ADENOSINE-5'-TRIPHOSPHATE, Dual specificity mitogen-activated protein kinase kinase 2, ...
Authors:Ohren, J.F, Chen, H, Pavlovsky, A, Whitehead, C, Yan, C, McConnell, P, Delaney, A, Dudley, D.T, Sebolt-Leopold, J, Hasemann, C.A.
Deposit date:2004-02-04
Release date:2004-11-23
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Structures of human MAP kinase kinase 1 (MEK1) and MEK2 describe novel noncompetitive kinase inhibition.
Nat.Struct.Mol.Biol., 11, 2004
2N9H
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BU of 2n9h by Molmil
Glucose as a nuclease mimic in DNA
Descriptor: DNA (5'-D(*CP*TP*AP*GP*CP*(GL6)P*GP*TP*CP*AP*TP*C)-3'), DNA (5'-D(*GP*AP*TP*GP*AP*CP*TP*GP*CP*TP*AP*G)-3')
Authors:Gomez-Pinto, I, Vengut-Climent, E, Lucas, R, Avino, A, Eritja, R, Gonzalez-Ibanez, C, Morales, J, Muro, A, Penalver, P, Fonseca-Guerra, C, Bickelhaupt, M.
Deposit date:2015-11-25
Release date:2016-08-31
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:Glucose-Nucleobase Pseudo Base Pairs: Biomolecular Interactions within DNA.
Angew.Chem.Int.Ed.Engl., 55, 2016
3DY7
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BU of 3dy7 by Molmil
X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in a complex with ligand and MgATP
Descriptor: (5S)-4,5-difluoro-6-[(2-fluoro-4-iodophenyl)imino]-N-(2-hydroxyethoxy)cyclohexa-1,3-diene-1-carboxamide, ADENOSINE-5'-TRIPHOSPHATE, Dual specificity mitogen-activated protein kinase kinase 1, ...
Authors:Ohren, J.F, Pavlovsky, A, Zhang, E.
Deposit date:2008-07-25
Release date:2009-06-16
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Beyond the MEK-pocket: can current MEK kinase inhibitors be utilized to synthesize novel type III NCKIs? Does the MEK-pocket exist in kinases other than MEK?
Bioorg.Med.Chem.Lett., 19, 2009
2N9F
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BU of 2n9f by Molmil
Glucose as non natural nucleobase
Descriptor: DNA (5'-D(*CP*TP*AP*GP*CP*GP*GP*TP*CP*AP*TP*C)-3'), DNA (5'-D(*GP*AP*TP*GP*AP*CP*(4JA)P*GP*CP*TP*AP*G)-3')
Authors:Gomez-Pinto, I, Vengut-Climent, E, Lucas, R, Avino, A, Eritja, R, Gonzalez-Ibanez, C, Morales, J, Penalver, P, Fonseca-Guerra, C, Bickelhaupt, M.
Deposit date:2015-11-20
Release date:2016-08-31
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:Glucose-Nucleobase Pseudo Base Pairs: Biomolecular Interactions within DNA.
Angew.Chem.Int.Ed.Engl., 55, 2016
4JIB
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BU of 4jib by Molmil
Crystal structure of of PDE2-inhibitor complex
Descriptor: 1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-6,7-dihydropyrazolo[4,3-e][1,4]diazepin-8(1H)-one, MAGNESIUM ION, ZINC ION, ...
Authors:Pandit, J.
Deposit date:2013-03-05
Release date:2013-05-01
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Discovery of potent, selective, bioavailable phosphodiesterase 2 (PDE2) inhibitors active in an osteoarthritis pain model, Part I: Transformation of selective pyrazolodiazepinone phosphodiesterase 4 (PDE4) inhibitors into selective PDE2 inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
8R5U
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BU of 8r5u by Molmil
VIM-2 metallo-beta-lactamase in complex with benzebisheterocycle compound 14
Descriptor: Beta-lactamase VIM-2, FORMIC ACID, ZINC ION, ...
Authors:Hinchliffe, P, Spencer, J.
Deposit date:2023-11-17
Release date:2024-04-10
Method:X-RAY DIFFRACTION (1.56 Å)
Cite:Rational Design of Benzobisheterocycle Metallo-beta-Lactamase Inhibitors: A Tricyclic Scaffold Enhances Potency against Target Enzymes.
J.Med.Chem., 67, 2024

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