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3E1U
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BU of 3e1u by Molmil
The Crystal Structure of the Anti-Viral APOBEC3G Catalytic Domain
Descriptor: DNA dC->dU-editing enzyme APOBEC-3G, ZINC ION
Authors:Holden, L, Prochnow, C, Chang, Y.P, Bransteitter, R, Chelico, L, Sen, U, Stevens, R.C, Goodman, R.F, Chen, X.S.
Deposit date:2008-08-04
Release date:2008-10-07
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal structure of the anti-viral APOBEC3G catalytic domain and functional implications.
Nature, 456, 2008
3ZVW
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BU of 3zvw by Molmil
Unexpected tricovalent binding mode of boronic acids within the active site of a penicillin binding protein
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3,3-DIMETHYLBUTAN-1-OL, ACETONE, ...
Authors:Sauvage, E, Zervosen, A, Herman, R, Kerff, F, Rocaboy, M, Charlier, P.
Deposit date:2011-07-28
Release date:2012-02-29
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2 Å)
Cite:Unexpected Tricovalent Binding Mode of Boronic Acids within the Active Site of a Penicillin- Binding Protein.
J.Am.Chem.Soc., 133, 2011
3ZCZ
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BU of 3zcz by Molmil
Crystal structure of a complex between Actinomadura R39 DD-peptidase and a trifluoroketone inhibitor
Descriptor: (2R)-2-amino-7-oxo-7-{[(2R,3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]amino}heptanoic acid, D-ALANYL-D-ALANINE CARBOXYPEPTIDASE, MAGNESIUM ION, ...
Authors:Sauvage, E, Herman, R, Kerff, F, Rocaboy, M, Charlier, P.
Deposit date:2012-11-23
Release date:2013-03-27
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Inhibition of Dd-Peptidases by a Specific Trifluoroketone: Crystal Structure of a Complex with the Actinomadura R39 Dd-Peptidase.
Biochemistry, 52, 2013
5W9D
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BU of 5w9d by Molmil
Estrogen Receptor Alpha Ligand Binding Domain C381S, C417S, C530S Mutant in Complex with Endoxifen
Descriptor: Endoxifen, Estrogen receptor
Authors:Fanning, S.W, Greene, G.L.
Deposit date:2017-06-23
Release date:2017-10-11
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.6464 Å)
Cite:Endoxifen, 4-Hydroxytamoxifen and an Estrogenic Derivative Modulate Estrogen Receptor Complex Mediated Apoptosis in Breast Cancer.
Mol. Pharmacol., 94, 2018
4AR0
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BU of 4ar0 by Molmil
N0 domain of Neisseria meningitidis Pilus assembly protein PilQ
Descriptor: TYPE IV PILUS BIOGENESIS AND COMPETENCE PROTEIN PILQ
Authors:Phelan, M.M, Berry, J.L, Derrick, J.P, Lian, L.Y.
Deposit date:2012-04-20
Release date:2012-10-17
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:Structure and Assembly of a Trans-Periplasmic Channel for Type Iv Pili in Neisseria Meningitidis.
Plos Pathog., 8, 2012
9GQO
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BU of 9gqo by Molmil
Structure of a Ca2+ bound phosphoenzyme intermediate in the inward-to-outward transition of Ca2+-ATPase 1 from Listeria monocytogenes
Descriptor: CALCIUM ION, Calcium-transporting ATPase lmo0841, MAGNESIUM ION
Authors:Hansen, S.B, Flygaard, R.F, Kjaergaard, M, Nissen, P.
Deposit date:2024-09-09
Release date:2024-10-16
Last modified:2025-06-25
Method:ELECTRON MICROSCOPY (3.46 Å)
Cite:Structure of the [Ca]E2P intermediate of Ca 2+ -ATPase 1 from Listeria monocytogenes.
Embo Rep., 26, 2025
5WAM
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BU of 5wam by Molmil
Structure of BamE from Neisseria gonorrhoeae
Descriptor: Outer membrane protein assembly factor BamE, ZINC ION
Authors:Korotkov, K.V, Buchanan, S.K, Noinaj, N.
Deposit date:2017-06-26
Release date:2017-12-06
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Structural and functional insights into the role of BamD and BamE within the beta-barrel assembly machinery in Neisseria gonorrhoeae.
J. Biol. Chem., 293, 2018
5WAQ
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BU of 5waq by Molmil
Structure of BamD from Neisseria gonorrhoeae
Descriptor: Outer membrane protein assembly factor BamD
Authors:Korotkov, K.V, Buchanan, S.K, Noinaj, N.
Deposit date:2017-06-26
Release date:2017-12-06
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.501 Å)
Cite:Structural and functional insights into the role of BamD and BamE within the beta-barrel assembly machinery in Neisseria gonorrhoeae.
J. Biol. Chem., 293, 2018
5WI1
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BU of 5wi1 by Molmil
Crystal structure of human NAMPT with fragment 5: (3E)-3-[(phenylamino)methylidene]oxan-2-one
Descriptor: (3E)-3-[(phenylamino)methylidene]oxan-2-one, Nicotinamide phosphoribosyltransferase, SULFATE ION
Authors:Longenecker, K.L, Raich, D, Korepanova, A.V.
Deposit date:2017-07-18
Release date:2018-01-10
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Fragment-based discovery of a potent NAMPT inhibitor.
Bioorg. Med. Chem. Lett., 28, 2018
5W9C
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BU of 5w9c by Molmil
Estrogen Receptor Alpha Ligand Binding Domain C381S, C417S, C530S in Complex with 4-hydroxytamoxifen
Descriptor: 4-HYDROXYTAMOXIFEN, Estrogen receptor
Authors:Fanning, S.W, Greene, G.W.
Deposit date:2017-06-23
Release date:2018-06-13
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.802 Å)
Cite:Endoxifen, 4-Hydroxytamoxifen and an Estrogenic Derivative Modulate Estrogen Receptor Complex Mediated Apoptosis in Breast Cancer.
Mol. Pharmacol., 94, 2018
5VAR
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BU of 5var by Molmil
Crystal structure of KDM4A tandem TUDOR domain in complex with a tri-methyl lysine competitive inhibitor
Descriptor: (1R,2S,3R,4S)-3-[(dimethylamino)methyl]-1-phenylbicyclo[2.2.1]heptan-2-ol, Lysine-specific demethylase 4A
Authors:Judge, R.A, Upadhyay, A.K.
Deposit date:2017-03-27
Release date:2018-03-28
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Targeting lysine specific demethylase 4A (KDM4A) tandem TUDOR domain - A fragment based approach.
Bioorg. Med. Chem. Lett., 28, 2018
5W10
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BU of 5w10 by Molmil
Lcd1 GAF domain in complex with cAMP ligand
Descriptor: ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, cGMP-specific phosphodiesterase
Authors:Guzzo, C.R, Maciel, N.K, Barbosa, A.S, Farah, C.S.
Deposit date:2017-06-01
Release date:2017-06-28
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Structural and Enzymatic Characterization of a cAMP-Dependent Diguanylate Cyclase from Pathogenic Leptospira Species.
J. Mol. Biol., 429, 2017
4AQZ
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BU of 4aqz by Molmil
B2 domain of Neisseria meningitidis Pilus assembly protein PilQ
Descriptor: TYPE IV PILUS BIOGENESIS AND COMPETENCE PROTEIN PILQ
Authors:Phelan, M.M, Berry, J.L, Derrick, J.P, Lian, L.Y.
Deposit date:2012-04-20
Release date:2012-10-17
Last modified:2024-06-19
Method:SOLUTION NMR
Cite:Structure and Assembly of a Trans-Periplasmic Channel for Type Iv Pili in Neisseria Meningitidis.
Plos Pathog., 8, 2012
5VO6
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BU of 5vo6 by Molmil
CRYSTAL STRUCTURE OF JAK3 KINASE DOMAIN IN COMPLEX WITH A PYRROLOPYRIDAZINE INHIBITOR
Descriptor: 4-{[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino}-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide, Tyrosine-protein kinase JAK3
Authors:Sack, J.S.
Deposit date:2017-05-02
Release date:2017-05-31
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Discovery of potent and efficacious pyrrolopyridazines as dual JAK1/3 inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
8Y2R
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BU of 8y2r by Molmil
NMR Solution Structure of the 2:1 Coptisine-ATF4-G4 Complex
Descriptor: 6,7-dihydro[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquino[3,2-a]isoquinolin-5-ium, DNA (5'-D(*TP*AP*AP*GP*GP*GP*AP*GP*GP*GP*AP*GP*GP*GP*AP*AP*GP*GP*GP*AP*GP*C*(LIG)*(LIG))-3')
Authors:Xiao, C.M, Li, Y.P, Liu, Y.S, Dong, R.F, He, X.Y, Lin, Q, Zang, X, Wang, K.B, Xia, Y.Z, Kong, L.Y.
Deposit date:2024-01-27
Release date:2024-12-04
Last modified:2025-06-18
Method:SOLUTION NMR
Cite:Overcoming Cancer Persister Cells by Stabilizing the ATF4 Promoter G-quadruplex.
Adv Sci, 11, 2024
3ZVT
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BU of 3zvt by Molmil
Unexpected tricovalent binding mode of boronic acids within the active site of a penicillin binding protein
Descriptor: 2,6 DIMETHOXYBENZAMIDOBORONIC ACID, D-ALANYL-D-ALANINE CARBOXYPEPTIDASE, MAGNESIUM ION, ...
Authors:Sauvage, E, Zervosen, A, Herman, R, Kerff, F, Rocaboy, M, Charlier, P.
Deposit date:2011-07-27
Release date:2012-02-29
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Unexpected Tricovalent Binding Mode of Boronic Acids within the Active Site of a Penicillin- Binding Protein.
J.Am.Chem.Soc., 133, 2011
5WI0
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BU of 5wi0 by Molmil
Crystal structure of human NAMPT with fragment 2: 2-[(2-fluorophenyl)amino]-6-propylpyrimidin-4(3H)-one
Descriptor: 2-[(2-fluorophenyl)amino]-6-propylpyrimidin-4(3H)-one, Nicotinamide phosphoribosyltransferase
Authors:Longenecker, K.L, Raich, D, Korepanova, A.V.
Deposit date:2017-07-18
Release date:2018-01-10
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Fragment-based discovery of a potent NAMPT inhibitor.
Bioorg. Med. Chem. Lett., 28, 2018
4D9Q
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BU of 4d9q by Molmil
Inhibiting Alternative Pathway Complement Activation by Targeting the Exosite on Factor D
Descriptor: Anti-Factor D, heavy chain, light chain, ...
Authors:Murray, J.M, Wiesmann, C.
Deposit date:2012-01-11
Release date:2012-02-22
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:Inhibiting alternative pathway complement activation by targeting the factor d exosite.
J.Biol.Chem., 287, 2012
4D9R
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BU of 4d9r by Molmil
Inhibiting Alternative Pathway Complement Activation by Targeting the Exosite on Factor D
Descriptor: CHLORIDE ION, Complement factor D, Fab heavy chain, ...
Authors:Murray, J.M, Wiesmann, C.
Deposit date:2012-01-11
Release date:2012-02-22
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (2.42 Å)
Cite:Inhibiting alternative pathway complement activation by targeting the factor d exosite.
J.Biol.Chem., 287, 2012
4XH3
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BU of 4xh3 by Molmil
Mechanistic insights into anchorage of the contractile ring from yeast to humans
Descriptor: Actin-binding protein anillin
Authors:Sun, L.F, Guan, R.F, Chen, Z.C.
Deposit date:2015-01-04
Release date:2015-07-15
Last modified:2024-05-29
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Mechanistic insights into the anchorage of the contractile ring by anillin and mid1
Dev.Cell, 33, 2015
1QV8
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BU of 1qv8 by Molmil
B-DNA Dodecamer d(CGCGAATTCGCG)2 complexed with proamine
Descriptor: 2'-(4-DIMETHYLAMINOPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE, 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'
Authors:Squire, C.J, Clark, G.R.
Deposit date:2003-08-27
Release date:2004-09-07
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:In vitro studies with methylproamine: a potent new radioprotector.
Cancer Res., 64, 2004
6UE6
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BU of 6ue6 by Molmil
PWWP1 domain of NSD2 in complex with MR837
Descriptor: 4-cyano-N-cyclopropyl-N-[(thiophen-2-yl)methyl]benzamide, Histone-lysine N-methyltransferase NSD2, UNKNOWN ATOM OR ION
Authors:Liu, Y, Tempel, W, De Freitas, R.F, Schapira, M, Brown, P.J, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Min, J, Structural Genomics Consortium (SGC)
Deposit date:2019-09-20
Release date:2019-11-13
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery of Small-Molecule Antagonists of the PWWP Domain of NSD2.
J.Med.Chem., 64, 2021
1QV4
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BU of 1qv4 by Molmil
B-DNA Dodecamer CGTGAATTCACG complexed with minor groove binder methylproamine
Descriptor: 2'-(3-METHYL-4-DIMETHYLAMINOPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE, 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'
Authors:Squire, C.J, Clark, G.R.
Deposit date:2003-08-26
Release date:2004-09-07
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:In vitro studies with methylproamine: a potent new radioprotector.
Cancer Res., 64, 2004
1TES
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BU of 1tes by Molmil
OXYGEN BINDING MUSCLE PROTEIN
Descriptor: METHYLETHYLAMINE, MYOGLOBIN, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Smith, R.D, Phillips Jr, G.N, Olson, J.S.
Deposit date:1996-05-06
Release date:1996-11-08
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Mechanism of NO-induced oxidation of myoglobin and hemoglobin.
Biochemistry, 35, 1996
6OTZ
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BU of 6otz by Molmil
Structure of HIV-1 Reverse Transcriptase (RT) in complex with dsDNA and (+)FTC-TP
Descriptor: DNA Primer 20-mer, DNA template 27-mer, GLYCEROL, ...
Authors:Bertoletti, N, Anderson, K.S.
Deposit date:2019-05-03
Release date:2019-07-24
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (2.857 Å)
Cite:Structural insights into the recognition of nucleoside reverse transcriptase inhibitors by HIV-1 reverse transcriptase: First crystal structures with reverse transcriptase and the active triphosphate forms of lamivudine and emtricitabine.
Protein Sci., 28, 2019

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