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7PD9
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BU of 7pd9 by Molmil
Crystal structure of CD73 in complex with riboflavin in the open form
Descriptor: 5'-nucleotidase, CALCIUM ION, DIMETHYL SULFOXIDE, ...
Authors:Scaletti, E.R, Strater, N.
Deposit date:2021-08-04
Release date:2021-10-13
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (1.39 Å)
Cite:Substrate binding modes of purine and pyrimidine nucleotides to human ecto-5'-nucleotidase (CD73) and inhibition by their bisphosphonic acid derivatives.
Purinergic Signal, 17, 2021
7PCP
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BU of 7pcp by Molmil
Crystal structure of CD73 in complex with 5-iodouracil in the open form
Descriptor: 5'-nucleotidase, 5-IODOURACIL, CALCIUM ION, ...
Authors:Scaletti, E.R, Strater, N.
Deposit date:2021-08-03
Release date:2021-10-13
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.377 Å)
Cite:Substrate binding modes of purine and pyrimidine nucleotides to human ecto-5'-nucleotidase (CD73) and inhibition by their bisphosphonic acid derivatives.
Purinergic Signal, 17, 2021
7PBY
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BU of 7pby by Molmil
Crystal structure of CD73 in complex with 4-nitrocatechol in the open form
Descriptor: 4-NITROCATECHOL, 5'-nucleotidase, CALCIUM ION, ...
Authors:Scaletti, E.R, Strater, N.
Deposit date:2021-08-02
Release date:2021-10-13
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.13 Å)
Cite:Substrate binding modes of purine and pyrimidine nucleotides to human ecto-5'-nucleotidase (CD73) and inhibition by their bisphosphonic acid derivatives.
Purinergic Signal, 17, 2021
7PKS
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BU of 7pks by Molmil
Structural basis of Integrator-mediated transcription regulation
Descriptor: DNA Template, DNA-directed RNA polymerase II subunit E, DNA-directed RNA polymerase II subunit F, ...
Authors:Fianu, I, Chen, Y, Dienemann, C, Cramer, P.
Deposit date:2021-08-26
Release date:2021-12-08
Last modified:2024-10-09
Method:ELECTRON MICROSCOPY (3.6 Å)
Cite:Structural basis of Integrator-mediated transcription regulation.
Science, 374, 2021
4FBW
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BU of 4fbw by Molmil
Crystal structure of an unfused Mre11-Nbs1 complex with two manganese ions per active site
Descriptor: DNA repair and telomere maintenance protein nbs1, DNA repair protein rad32, MANGANESE (II) ION
Authors:Schiller, C.B, Lammens, K, Hopfner, K.P.
Deposit date:2012-05-23
Release date:2012-06-20
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure of Mre11-Nbs1 complex yields insights into ataxia-telangiectasia-like disease mutations and DNA damage signaling.
Nat.Struct.Mol.Biol., 19, 2012
4G9J
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BU of 4g9j by Molmil
Protein Ser/Thr phosphatase-1 in complex with cell-permeable peptide
Descriptor: MANGANESE (II) ION, Serine/threonine-protein phosphatase PP1-alpha catalytic subunit, synthetic peptide
Authors:Sukackaite, R, Chatterjee, J, Beullens, M, Bollen, M, Koehn, M, Hart, D.J.
Deposit date:2012-07-24
Release date:2012-09-19
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Development of a Peptide that Selectively Activates Protein Phosphatase-1 in Living Cells.
Angew.Chem.Int.Ed.Engl., 51, 2012
7QGM
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BU of 7qgm by Molmil
Human CD73 (ecto 5'-nucleotidase) in complex with MRS4598 (a 3-methyl-CMPCP derivative, compound 16 in paper) in the closed state (crystal form III)
Descriptor: 5'-nucleotidase, CALCIUM ION, ZINC ION, ...
Authors:Strater, N.
Deposit date:2021-12-08
Release date:2022-02-16
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structure-Activity Relationship of 3-Methylcytidine-5'-alpha , beta-methylenediphosphates as CD73 Inhibitors.
J.Med.Chem., 65, 2022
7QGL
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BU of 7qgl by Molmil
Human CD73 (ecto 5'-nucleotidase) in complex with MRS4602 (a 3-methyl-CMPCP derivative, compound 21 in paper) in the open state
Descriptor: 5'-nucleotidase, CALCIUM ION, PENTAETHYLENE GLYCOL, ...
Authors:Strater, N.
Deposit date:2021-12-08
Release date:2022-02-16
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structure-Activity Relationship of 3-Methylcytidine-5'-alpha , beta-methylenediphosphates as CD73 Inhibitors.
J.Med.Chem., 65, 2022
7QGO
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BU of 7qgo by Molmil
Human CD73 (ecto 5'-nucleotidase) in complex with MRS4602 (a 3-methyl-CMPCP derivative, compound 21 in paper) in the closed state (crystal form III)
Descriptor: 5'-nucleotidase, ZINC ION, [[(2~{R},3~{S},4~{R},5~{R})-5-[(4~{E})-4-[(4-methoxycarbonylphenyl)methoxyimino]-3-methyl-2-oxidanylidene-pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
Authors:Strater, N.
Deposit date:2021-12-09
Release date:2022-02-16
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (2.206 Å)
Cite:Structure-Activity Relationship of 3-Methylcytidine-5'-alpha , beta-methylenediphosphates as CD73 Inhibitors.
J.Med.Chem., 65, 2022
7QGA
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BU of 7qga by Molmil
Human CD73 (ecto 5'-nucleotidase) in complex with MRS4598 (a 3-methyl-CMPCP derivative, compound 16 in paper) in the open state
Descriptor: 5'-nucleotidase, CALCIUM ION, TETRAETHYLENE GLYCOL, ...
Authors:Strater, N.
Deposit date:2021-12-07
Release date:2022-02-16
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structure-Activity Relationship of 3-Methylcytidine-5'-alpha , beta-methylenediphosphates as CD73 Inhibitors.
J.Med.Chem., 65, 2022
7QFB
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BU of 7qfb by Molmil
Crystal structure of Protein Phosphatase 1 in complex with PP1-binding peptide from PTG
Descriptor: GLYCEROL, MANGANESE (II) ION, Protein phosphatase 1 regulatory subunit 3C, ...
Authors:Semrau, M.S, Storici, P, Lolli, G.
Deposit date:2021-12-05
Release date:2022-11-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Molecular architecture of the glycogen- committed PP1/PTG holoenzyme.
Nat Commun, 13, 2022
7QM2
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BU of 7qm2 by Molmil
Crystal structure of the PP1/PTG/beta-cyclodextrin ternary complex
Descriptor: Cycloheptakis-(1-4)-(alpha-D-glucopyranose), Protein phosphatase 1 regulatory subunit 3C, Serine/threonine-protein phosphatase PP1-alpha catalytic subunit
Authors:Semrau, M.S, Storici, P, Lolli, G.
Deposit date:2021-12-20
Release date:2022-11-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.685 Å)
Cite:Molecular architecture of the glycogen- committed PP1/PTG holoenzyme.
Nat Commun, 13, 2022
4FBQ
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BU of 4fbq by Molmil
Crystal structure of a covalently fused Nbs1-Mre11 complex with two manganese ions per active site
Descriptor: DNA repair and telomere maintenance protein nbs1,DNA repair protein rad32 CHIMERIC PROTEIN, MANGANESE (II) ION
Authors:Schiller, C.B, Lammens, K, Hopfner, K.P.
Deposit date:2012-05-23
Release date:2012-06-20
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure of Mre11-Nbs1 complex yields insights into ataxia-telangiectasia-like disease mutations and DNA damage signaling.
Nat.Struct.Mol.Biol., 19, 2012
4HD0
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BU of 4hd0 by Molmil
Mre11 ATLD17/18 mutation retains Tel1/ATM activity but blocks DNA double-strand break repair
Descriptor: DNA double-strand break repair protein Mre11, MANGANESE (II) ION
Authors:Limbo, O, Moiani, D, Kertokalio, A, Wyman, C, Tainer, J.A, Russell, P.
Deposit date:2012-10-01
Release date:2012-10-31
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Mre11 ATLD17/18 mutation retains Tel1/ATM activity but blocks DNA double-strand break repair.
Nucleic Acids Res., 40, 2012
4H2B
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BU of 4h2b by Molmil
Human ecto-5'-nucleotidase (CD73): crystal form II (open) in complex with Baicalin
Descriptor: 5'-nucleotidase, 5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronic acid, CALCIUM ION, ...
Authors:Zebisch, M, Pippel, J, Knapp, K, Straeter, N.
Deposit date:2012-09-12
Release date:2012-11-28
Last modified:2012-12-26
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Crystal Structure of the Human Ecto-5'-Nucleotidase (CD73): Insights into the Regulation of Purinergic Signaling.
Structure, 20, 2012
4F0Z
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BU of 4f0z by Molmil
Crystal Structure of Calcineurin in Complex with the Calcineurin-Inhibiting Domain of the African Swine Fever Virus Protein A238L
Descriptor: Ankyrin repeat domain-containing protein A238L, CALCIUM ION, Calcineurin subunit B type 1, ...
Authors:Grigoriu, S, Peti, W, Page, R.
Deposit date:2012-05-05
Release date:2013-03-06
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:The molecular mechanism of substrate engagement and immunosuppressant inhibition of calcineurin.
Plos Biol., 11, 2013
4FCX
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BU of 4fcx by Molmil
S.pombe Mre11 apoenzym
Descriptor: DNA repair protein rad32, MANGANESE (II) ION
Authors:Schiller, C.B, Lammens, K, Hopfner, K.P.
Deposit date:2012-05-25
Release date:2012-06-20
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structure of Mre11-Nbs1 complex yields insights into ataxia-telangiectasia-like disease mutations and DNA damage signaling.
Nat.Struct.Mol.Biol., 19, 2012
4FBK
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BU of 4fbk by Molmil
Crystal structure of a covalently fused Nbs1-Mre11 complex with one manganese ion per active site
Descriptor: DNA repair and telomere maintenance protein nbs1,DNA repair protein rad32 CHIMERIC PROTEIN, MANGANESE (II) ION, SULFATE ION
Authors:Schiller, C.B, Lammens, K, Hopfner, K.P.
Deposit date:2012-05-23
Release date:2012-06-20
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.379 Å)
Cite:Structure of Mre11-Nbs1 complex yields insights into ataxia-telangiectasia-like disease mutations and DNA damage signaling.
Nat.Struct.Mol.Biol., 19, 2012
4H1Y
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BU of 4h1y by Molmil
Human ecto-5'-nucleotidase (CD73): crystal form II (open) in complex with PSB11552
Descriptor: 2,2'-[(2-{[2-({[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]carbonyl}amino)ethyl]amino}-2-oxoethyl)imino]diacetic acid (non-preferred name), 5'-nucleotidase, CALCIUM ION, ...
Authors:Pippel, J, Zebisch, M, Knapp, K, Straeter, N.
Deposit date:2012-09-11
Release date:2012-11-28
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Crystal Structure of the Human Ecto-5'-Nucleotidase (CD73): Insights into the Regulation of Purinergic Signaling.
Structure, 20, 2012
4H2I
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BU of 4h2i by Molmil
Human ecto-5'-nucleotidase (CD73): crystal form III (closed) in complex with AMPCP
Descriptor: 5'-nucleotidase, CALCIUM ION, CHLORIDE ION, ...
Authors:Straeter, N, Knapp, K.M, Zebisch, M, Pippel, J.
Deposit date:2012-09-12
Release date:2012-11-28
Last modified:2018-06-27
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal Structure of the Human Ecto-5'-Nucleotidase (CD73): Insights into the Regulation of Purinergic Signaling.
Structure, 20, 2012
4H2F
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BU of 4h2f by Molmil
Human ecto-5'-nucleotidase (CD73): crystal form I (open) in complex with adenosine
Descriptor: 5'-nucleotidase, ADENOSINE, CALCIUM ION, ...
Authors:Straeter, N, Knapp, K.M, Zebisch, M, Pippel, J.
Deposit date:2012-09-12
Release date:2012-11-28
Last modified:2014-10-08
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Crystal Structure of the Human Ecto-5'-Nucleotidase (CD73): Insights into the Regulation of Purinergic Signaling.
Structure, 20, 2012
4H1S
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BU of 4h1s by Molmil
Crystal Structure of a Truncated Soluble form of Human CD73 with Ecto-5'-Nucleotidase activity
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 5'-nucleotidase, PHOSPHATE ION, ...
Authors:Heuts, D.P, Weissenborn, M.J, Olkhov, R.V, Shaw, A.M, Levy, C.W, Scrutton, N.S.
Deposit date:2012-09-11
Release date:2012-10-03
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystal structure of a soluble form of human CD73 with ecto-5'-nucleotidase activity.
Chembiochem, 13, 2012
4H2G
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BU of 4h2g by Molmil
Human ecto-5'-nucleotidase (CD73): crystal form II (open) in complex with adenosine
Descriptor: 5'-nucleotidase, ADENOSINE, CALCIUM ION, ...
Authors:Straeter, N, Knapp, K.M, Zebisch, M, Pippel, J.
Deposit date:2012-09-12
Release date:2012-11-28
Last modified:2012-12-26
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Crystal Structure of the Human Ecto-5'-Nucleotidase (CD73): Insights into the Regulation of Purinergic Signaling.
Structure, 20, 2012
6XUG
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BU of 6xug by Molmil
Human Ecto-5'-nucleotidase (CD73) in complex with A2410 (compound 53 in publication) in the closed form in crystal form IV
Descriptor: 4-chloranyl-1-(1~{H}-indazol-6-yl)-6-[2-(3-methylphenyl)pyrazol-3-yl]benzotriazole, 5'-nucleotidase, CALCIUM ION, ...
Authors:Strater, N.
Deposit date:2020-01-19
Release date:2020-04-22
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Discovery of Potent and Selective Non-Nucleotide Small Molecule Inhibitors of CD73.
J.Med.Chem., 63, 2020
6XUQ
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BU of 6xuq by Molmil
Human Ecto-5'-nucleotidase (CD73) in complex with A1618 (compound 1b in publication) in the closed state in crystal form III
Descriptor: 5'-nucleotidase, CALCIUM ION, ZINC ION, ...
Authors:Strater, N.
Deposit date:2020-01-20
Release date:2020-04-22
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Discovery of Potent and Selective Non-Nucleotide Small Molecule Inhibitors of CD73.
J.Med.Chem., 63, 2020

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