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4TVW
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BU of 4tvw by Molmil
Resorufin ligase with bound resorufin-AMP analog
Descriptor: 5'-O-{[5-(7-hydroxy-3-oxo-3H-phenoxazin-2-yl)pentanoyl]sulfamoyl}adenosine, Lipoate-protein ligase A
Authors:Goldman, P.J, Drennan, C.L.
Deposit date:2014-06-28
Release date:2014-10-22
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (3.505 Å)
Cite:Computational design of a red fluorophore ligase for site-specific protein labeling in living cells.
Proc.Natl.Acad.Sci.USA, 111, 2014
5WAL
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BU of 5wal by Molmil
Identification of an imidazopyridine scaffold to generate potent and selective TYK2 inhibitors that demonstrate activity in an in vivo psoriasis model
Descriptor: N-[2-(2,6-dichlorophenyl)-1H-imidazo[4,5-c]pyridin-4-yl]cyclopropanecarboxamide, Non-receptor tyrosine-protein kinase TYK2
Authors:Ultsch, M.H, Magnuson, S.
Deposit date:2017-06-26
Release date:2017-09-06
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Identification of an imidazopyridine scaffold to generate potent and selective TYK2 inhibitors that demonstrate activity in an in vivo psoriasis model.
Bioorg. Med. Chem. Lett., 27, 2017
5WEV
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BU of 5wev by Molmil
Identification of an imidazopyridine scaffold to generate potent and selective TYK2 inhibitors that demonstrate activity in an in vivo psoriasis model
Descriptor: N-[2-(2,6-dichlorophenyl)-1H-imidazo[4,5-c]pyridin-4-yl]cyclopropanecarboxamide, Tyrosine-protein kinase JAK2
Authors:Ultsch, M.H, Magnuson, S.
Deposit date:2017-07-10
Release date:2017-09-06
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.854 Å)
Cite:Identification of an imidazopyridine scaffold to generate potent and selective TYK2 inhibitors that demonstrate activity in an in vivo psoriasis model.
Bioorg. Med. Chem. Lett., 27, 2017
8S4S
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BU of 8s4s by Molmil
PrgE from plasmid pCF10
Descriptor: POTASSIUM ION, PrgE, SULFATE ION
Authors:Breidenstein, A, Berntsson, R.P.-A.
Deposit date:2024-02-22
Release date:2024-05-29
Last modified:2024-07-03
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:PrgE: an OB-fold protein from plasmid pCF10 with striking differences to prototypical bacterial SSBs.
Life Sci Alliance, 7, 2024
8S4T
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BU of 8s4t by Molmil
DNA bound structure of PrgE from plasmid pCF10
Descriptor: DNA, PrgE, TRIETHYLENE GLYCOL
Authors:Breidenstein, A, Berntsson, R.P.-A.
Deposit date:2024-02-22
Release date:2024-05-29
Last modified:2024-07-03
Method:X-RAY DIFFRACTION (2.67 Å)
Cite:PrgE: an OB-fold protein from plasmid pCF10 with striking differences to prototypical bacterial SSBs.
Life Sci Alliance, 7, 2024
7BYK
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BU of 7byk by Molmil
Crystal structure of the Legionella pneumophila LegK7 effector kinase
Descriptor: LegK7
Authors:Park, S.C, Kim, T.H, Yoon, S.I.
Deposit date:2020-04-23
Release date:2020-12-30
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Activation of the Legionella pneumophila LegK7 Effector Kinase by the Host MOB1 Protein.
J.Mol.Biol., 433, 2020
1TMC
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BU of 1tmc by Molmil
THE THREE-DIMENSIONAL STRUCTURE OF A CLASS I MAJOR HISTOCOMPATIBILITY COMPLEX MOLECULE MISSING THE ALPHA3 DOMAIN OF THE HEAVY CHAIN
Descriptor: BETA 2-MICROGLOBULIN, CLASS I HISTOCOMPATIBILITY ANTIGEN (HLA-AW68), DECAMERIC PEPTIDE (EVAPPEYHRK)
Authors:Collins, E.J, Garboczi, D.N, Karpusas, M.N, Wiley, D.C.
Deposit date:1994-12-19
Release date:1995-03-31
Last modified:2024-06-05
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:The three-dimensional structure of a class I major histocompatibility complex molecule missing the alpha 3 domain of the heavy chain.
Proc.Natl.Acad.Sci.USA, 92, 1995
6WHD
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BU of 6whd by Molmil
Crystal structure of E.coli DsbA in complex with diaryl ether analogue 2
Descriptor: COPPER (II) ION, Thiol:disulfide interchange protein DsbA, [4-(4-cyano-3-methylphenoxy)phenyl]acetic acid
Authors:Wang, G, Heras, B.
Deposit date:2020-04-08
Release date:2020-06-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
J.Med.Chem., 63, 2020
2XDE
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BU of 2xde by Molmil
Crystal structure of the complex of PF-3450074 with an engineered HIV capsid N terminal domain
Descriptor: GAG POLYPROTEIN, N-METHYL-NALPHA-[(2-METHYL-1H-INDOL-3-YL)ACETYL]-N-PHENYL-L-PHENYLALANINAMIDE
Authors:Brown, D.G, Irving, S.L, Anderson, M, Bazin, R.
Deposit date:2010-04-30
Release date:2010-12-22
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:HIV Capsid is a Tractable Target for Small Molecule Therapeutic Intervention.
Plos Pathog., 6, 2010
2VQC
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BU of 2vqc by Molmil
Structure of a DNA binding winged-helix protein, F-112, from Sulfolobus Spindle-shaped Virus 1.
Descriptor: HYPOTHETICAL 13.2 KDA PROTEIN
Authors:Menon, S.K, Kraft, P, Corn, G.J, Wiedenheft, B, Young, M.J, Lawrence, C.M.
Deposit date:2008-03-12
Release date:2008-05-06
Last modified:2019-05-08
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Cysteine Usage in Sulfolobus Spindle-Shaped Virus 1 and Extension to Hyperthermophilic Viruses in General.
Virology, 376, 2008
2CLR
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BU of 2clr by Molmil
THREE DIMENSIONAL STRUCTURE OF A PEPTIDE EXTENDING OUT ONE END OF A CLASS I MHC BINDING SITE
Descriptor: BETA 2-MICROGLOBULIN, CLASS I HISTOCOMPATIBILITY ANTIGEN (HLA-A 0201) (ALPHA CHAIN), DECAMERIC PEPTIDE FROM CALRETICULIN
Authors:Collins, E.J, Garboczi, D.N, Wiley, D.C.
Deposit date:1994-08-01
Release date:1995-03-31
Last modified:2024-06-05
Method:X-RAY DIFFRACTION (2 Å)
Cite:Three-dimensional structure of a peptide extending from one end of a class I MHC binding site.
Nature, 371, 1994
6LDH
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BU of 6ldh by Molmil
REFINED CRYSTAL STRUCTURE OF DOGFISH M4 APO-LACTATE DEHYDROGENASE
Descriptor: M4 APO-LACTATE DEHYDROGENASE, SULFATE ION
Authors:Abad-Zapatero, C, Rossmann, M.G.
Deposit date:1987-11-25
Release date:1989-07-12
Last modified:2017-11-29
Method:X-RAY DIFFRACTION (2 Å)
Cite:Refined crystal structure of dogfish M4 apo-lactate dehydrogenase.
J.Mol.Biol., 198, 1987
5YVE
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BU of 5yve by Molmil
Crystal structure of human P2X3 receptor in complex with the AF-219 negative allosteric modulator
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-[2,4-bis(azanyl)pyrimidin-5-yl]oxy-2-methoxy-4-propan-2-yl-benzenesulfonamide, MAGNESIUM ION, ...
Authors:Wang, Y, Hattori, M.
Deposit date:2017-11-25
Release date:2018-04-04
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (3.4 Å)
Cite:Druggable negative allosteric site of P2X3 receptors.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
6V4X
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BU of 6v4x by Molmil
Cryo-EM structure of an active human histone pre-mRNA 3'-end processing machinery at 3.2 Angstrom resolution
Descriptor: Cleavage and polyadenylation specificity factor subunit 2, Cleavage and polyadenylation specificity factor subunit 3, Small nuclear ribonucleoprotein E, ...
Authors:Sun, Y, Zhang, Y, Walz, T, Tong, L.
Deposit date:2019-12-02
Release date:2020-02-19
Last modified:2024-05-29
Method:ELECTRON MICROSCOPY (3.2 Å)
Cite:Structure of an active human histone pre-mRNA 3'-end processing machinery.
Science, 367, 2020
6WAA
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BU of 6waa by Molmil
K. pneumoniae Topoisomerase IV (ParE-ParC) in complex with DNA and compound 34 (7-[(1S,5R)-1-amino-3-azabicyclo[3.1.0]hexan-3-yl]-4-(aminomethyl)-1-cyclopropyl-3,6-difluoro-8-methylquinolin-2(1H)-one)
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 7-[(1S,5R)-1-amino-3-azabicyclo[3.1.0]hexan-3-yl]-4-(aminomethyl)-1-cyclopropyl-3,6-difluoro-8-methylquinolin-2(1H)-one, CHLORIDE ION, ...
Authors:Noeske, J, Shu, W, Bellamacina, C.
Deposit date:2020-03-24
Release date:2020-07-15
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Topoisomerase Inhibitors Addressing Fluoroquinolone Resistance in Gram-Negative Bacteria.
J.Med.Chem., 63, 2020
1HSA
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BU of 1hsa by Molmil
THE THREE-DIMENSIONAL STRUCTURE OF HLA-B27 AT 2.1 ANGSTROMS RESOLUTION SUGGESTS A GENERAL MECHANISM FOR TIGHT PEPTIDE BINDING TO MHC
Descriptor: BETA 2-MICROGLOBULIN, CLASS I HISTOCOMPATIBILITY ANTIGEN (HLA-B*2705), MODEL PEPTIDE SEQUENCE - ARAAAAAAA
Authors:Madden, D.R, Gorga, J.C, Strominger, J.L, Wiley, D.C.
Deposit date:1992-08-11
Release date:1992-10-15
Last modified:2024-06-05
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:The three-dimensional structure of HLA-B27 at 2.1 A resolution suggests a general mechanism for tight peptide binding to MHC.
Cell(Cambridge,Mass.), 70, 1992
8JED
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BU of 8jed by Molmil
Crystal structure of mRNA cap (guanine-N7) methyltransferase E12 subunit from monkeypox virus and discovery of its inhibitors
Descriptor: mRNA-capping enzyme regulatory subunit OPG124
Authors:Wang, D, Zhao, R, Shu, W, Hu, W, Wang, M, Cao, J, Zhou, X.
Deposit date:2023-05-15
Release date:2023-12-06
Method:X-RAY DIFFRACTION (2.16 Å)
Cite:Crystal structure of mRNA cap (guanine-N7) methyltransferase E12 subunit from monkeypox virus and discovery of its inhibitors.
Int.J.Biol.Macromol., 253, 2023
8K3F
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BU of 8k3f by Molmil
Crystal structure of the recombination mediator protein RecR from Campylobacter jejuni
Descriptor: Recombination protein RecR, ZINC ION
Authors:Lee, S.J, Yoon, S.I.
Deposit date:2023-07-15
Release date:2023-11-01
Method:X-RAY DIFFRACTION (2.603 Å)
Cite:Structural and Biochemical Analysis of the Recombination Mediator Protein RecR from Campylobacter jejuni.
Int J Mol Sci, 24, 2023
2BAK
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BU of 2bak by Molmil
p38alpha MAP kinase bound to MPAQ
Descriptor: Mitogen-activated protein kinase 14, N-(3-{[7-METHOXY-6-(2-PYRROLIDIN-1-YLETHOXY)QUINAZOLIN-4-YL]AMINO}-4-METHYLPHENYL)-2-MORPHOLIN-4-YLISONICOTINAMIDE
Authors:Gerhardt, S, Breed, J, Pauptit, R.A, Read, J, Norman, R.A, Ward, W.H.
Deposit date:2005-10-14
Release date:2005-12-06
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Prevention of MKK6-Dependent Activation by Binding to p38alpha MAP Kinase
Biochemistry, 44, 2005
2BAL
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BU of 2bal by Molmil
p38alpha MAP kinase bound to pyrazoloamine
Descriptor: Mitogen-activated protein kinase 14, [5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL][3-(PIPERIDIN-4-YLOXY)PHENYL]METHANONE
Authors:Gerhardt, S, Pauptit, R.A, Read, J, Tucker, J, Norman, R.A, Breed, J.
Deposit date:2005-10-14
Release date:2005-12-06
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Prevention of MKK6-Dependent Activation by Binding to p38alpha MAP Kinase.
Biochemistry, 44, 2005
2BAJ
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BU of 2baj by Molmil
p38alpha bound to pyrazolourea
Descriptor: 1-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-3-(2,3-dichlorophenyl)urea, Mitogen-activated protein kinase 14
Authors:Gerhardt, S, Pauptit, R.A, Read, J, Breed, J, Norman, R.A, Ward, W.H.
Deposit date:2005-10-14
Release date:2005-12-06
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Prevention of MKK6-Dependent Activation by Binding to p38alpha MAP Kinase
Biochemistry, 44, 2005
2BAQ
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BU of 2baq by Molmil
p38alpha bound to Ro3201195
Descriptor: Mitogen-activated protein kinase 14, [5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL](3-{[(2R)-2,3-DIHYDROXYPROPYL]OXY}PHENYL)METHANONE
Authors:Gerhardt, S, Pauptit, R.A, Breed, J, Read, J, Tucker, J, Norman, R.A.
Deposit date:2005-10-14
Release date:2005-12-06
Last modified:2021-10-20
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Prevention of MKK6-Dependent Activation by Binding to p38alpha MAP Kinase.
Biochemistry, 44, 2005
3HLA
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BU of 3hla by Molmil
HUMAN CLASS I HISTOCOMPATIBILITY ANTIGEN A2.1
Descriptor: BETA 2-MICROGLOBULIN, CLASS I HISTOCOMPATIBILITY ANTIGEN (HLA-A2.1) (ALPHA CHAIN)
Authors:Saper, M.A, Bjorkman, P.J, Wiley, D.C.
Deposit date:1989-10-06
Release date:1990-04-15
Last modified:2024-06-05
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Refined structure of the human histocompatibility antigen HLA-A2 at 2.6 A resolution.
J.Mol.Biol., 219, 1991
3LDH
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BU of 3ldh by Molmil
A comparison of the structures of apo dogfish m4 lactate dehydrogenase and its ternary complexes
Descriptor: LACTATE DEHYDROGENASE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, PYRUVIC ACID
Authors:White, J.L, Hackert, M.L, Buehner, M, Adams, M.J, Ford, G.C, Lentzjunior, P.J, Smiley, I.E, Steindel, S.J, Rossmann, M.G.
Deposit date:1974-06-06
Release date:1977-04-29
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (3 Å)
Cite:A comparison of the structures of apo dogfish M4 lactate dehydrogenase and its ternary complexes.
J.Mol.Biol., 102, 1976
2HLA
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BU of 2hla by Molmil
SPECIFICITY POCKETS FOR THE SIDE CHAINS OF PEPTIDE ANTIGENS IN HLA-AW68
Descriptor: BETA 2-MICROGLOBULIN, CLASS I HISTOCOMPATIBILITY ANTIGEN (HLA-Aw68)
Authors:Garrett, T.P.J, Saper, M.A, Wiley, D.C.
Deposit date:1989-10-05
Release date:1990-04-15
Last modified:2017-11-29
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Specificity pockets for the side chains of peptide antigens in HLA-Aw68.
Nature, 342, 1989

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