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5I4U
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BU of 5i4u by Molmil
The crystal structure of PI3Kdelta with compound 34
Descriptor: 2,4-diamino-6-{[(1S)-1-(5-chloro-4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)ethyl]amino}pyrimidine-5-carbonitrile, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Authors:Somoza, J.R, Villasenor, A.G.
Deposit date:2016-02-12
Release date:2017-02-22
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.372 Å)
Cite:The Design and Synthesis of Potent, Selective and Metabolically Stable PI3K[delta] Inhibitors
To be published
5VAL
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BU of 5val by Molmil
BRAF in Complex with N-(3-(tert-butyl)phenyl)-4-methyl-3-(6-morpholinopyrimidin-4-yl)benzamide
Descriptor: N-(3-tert-butylphenyl)-4-methyl-3-[6-(morpholin-4-yl)pyrimidin-4-yl]benzamide, Serine/threonine-protein kinase B-raf
Authors:Mamo, M, Appleton, B.A.
Deposit date:2017-03-27
Release date:2017-06-28
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Design and Discovery of N-(2-Methyl-5'-morpholino-6'-((tetrahydro-2H-pyran-4-yl)oxy)-[3,3'-bipyridin]-5-yl)-3-(trifluoromethyl)benzamide (RAF709): A Potent, Selective, and Efficacious RAF Inhibitor Targeting RAS Mutant Cancers.
J. Med. Chem., 60, 2017
8VXS
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BU of 8vxs by Molmil
UIC-15-BPE extension of UIC-1
Descriptor: ACETONITRILE, UIC-15-BPE extension of UIC-1
Authors:Ganatra, P.
Deposit date:2024-02-06
Release date:2024-08-07
Last modified:2024-09-04
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Diverse Proteomimetic Frameworks via Rational Design of pi-Stacking Peptide Tectons.
J.Am.Chem.Soc., 146, 2024
6VPA
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BU of 6vpa by Molmil
Scabin (N110A) toxin from Streptomyces scabies
Descriptor: Scabin
Authors:Lyons, B, Lidster, T, Merrill, A.R.
Deposit date:2020-02-02
Release date:2021-01-13
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Mapping the DNA-Binding Motif of Scabin Toxin, a Guanine Modifying Enzyme from Streptomyces scabies .
Toxins, 13, 2021
5VAS
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BU of 5vas by Molmil
Pekin duck egg lysozyme isoform III (DEL-III), orthorhombic form
Descriptor: GLYCEROL, Lysozyme, PHOSPHATE ION
Authors:Christie, M, Christ, D, Langley, D.B.
Deposit date:2017-03-27
Release date:2018-04-18
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Structural basis of antigen recognition: crystal structure of duck egg lysozyme.
Acta Crystallogr D Struct Biol, 73, 2017
8VCA
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BU of 8vca by Molmil
Crystal Structure of plant Carboxylesterase 15
Descriptor: Carboxylesterase 15, GLYCEROL
Authors:Palayam, M, Shabek, N.
Deposit date:2023-12-13
Release date:2024-08-07
Last modified:2024-08-14
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural insights into strigolactone catabolism by carboxylesterases reveal a conserved conformational regulation.
Nat Commun, 15, 2024
6VKE
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BU of 6vke by Molmil
Crystal Structure of Inhibitor JNJ-40012665 in Complex with Prefusion RSV F Glycoprotein
Descriptor: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 4-(5-chloro-2-{[1-(3,4-dimethoxyphenyl)-2-oxo-1,2-dihydro-3H-imidazo[4,5-c]pyridin-3-yl]methyl}-1H-indol-1-yl)butanenitrile, CHLORIDE ION, ...
Authors:McLellan, J.S.
Deposit date:2020-01-20
Release date:2020-05-27
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Discovery of 3-({5-Chloro-1-[3-(methylsulfonyl)propyl]-1H-indol-2-yl}methyl)-1-(2,2,2-trifluoroethyl)-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one (JNJ-53718678), a Potent and Orally Bioavailable Fusion Inhibitor of Respiratory Syncytial Virus.
J.Med.Chem., 63, 2020
6VKQ
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BU of 6vkq by Molmil
Crystal Structure of human PARP-1 CAT domain bound to inhibitor EB-47
Descriptor: 2-[4-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]carbonylpiperazin-1-yl]-N-(1-oxidanylidene-2,3-dihydroisoindol-4-yl)ethanamide, Poly [ADP-ribose] polymerase 1, SULFATE ION
Authors:Steffen, J.D, Pascal, J.M.
Deposit date:2020-01-21
Release date:2020-06-17
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structural basis for allosteric PARP-1 retention on DNA breaks.
Science, 368, 2020
7LTT
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BU of 7ltt by Molmil
SAMHD1(113-626) H206R D207N R366C
Descriptor: 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, MAGNESIUM ION
Authors:Temple, J.T, Bowen, N.E.
Deposit date:2021-02-20
Release date:2021-11-24
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural and functional characterization explains loss of dNTPase activity of the cancer-specific R366C/H mutant SAMHD1 proteins.
J.Biol.Chem., 297, 2021
5IIP
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BU of 5iip by Molmil
Staphylococcus aureus OpuCA
Descriptor: Glycine betaine/carnitine/choline ABC transporter%2C ATP-binding protein%2C putative
Authors:Tosi, T, Campeotto, I, Freemont, P.S, Grundling, A.
Deposit date:2016-03-01
Release date:2016-08-24
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:The second messenger c-di-AMP inhibits the osmolyte uptake system OpuC in Staphylococcus aureus.
Sci.Signal., 9, 2016
5I5R
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BU of 5i5r by Molmil
Crystal structure of a bacterial fucosidase with iminocyclitol (2S,3S,4R,5S)-3,4-dihydroxy-2-ethynyl-5-methylpyrrolidine
Descriptor: (2S,3S,4R,5S,2'S,3'S,4'R,5'S)-2,2'-(butane-1,4-diyl)bis(5-methylpyrrolidine-3,4-diol), Alpha-L-fucosidase, IMIDAZOLE, ...
Authors:Wright, D.W, Davies, G.J.
Deposit date:2016-02-15
Release date:2016-03-02
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Will be disclosed later
To Be Published
6VPG
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BU of 6vpg by Molmil
TPX2 residues 7-20 fused to Aurora A residues 116-389 in complex with AMP-PNP
Descriptor: CHLORIDE ION, GLYCEROL, MAGNESIUM ION, ...
Authors:Lim, D.C, Yaffe, M.B.
Deposit date:2020-02-03
Release date:2020-08-05
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (2.64 Å)
Cite:Redox priming promotes Aurora A activation during mitosis.
Sci.Signal., 13, 2020
8VFZ
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BU of 8vfz by Molmil
Cryo-EM structure of FoxA1 in complex with ALBN1 nucleosome (class 2)
Descriptor: DNA (171-MER), Hepatocyte nuclear factor 3-alpha, Histone H2A type 1-B/E, ...
Authors:Zhou, B.R, Bai, Y.
Deposit date:2023-12-22
Release date:2024-08-07
Last modified:2025-05-14
Method:ELECTRON MICROSCOPY (4.1 Å)
Cite:Structural insights into the cooperative nucleosome recognition and chromatin opening by FOXA1 and GATA4.
Mol.Cell, 84, 2024
6VPM
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BU of 6vpm by Molmil
TPX2 residues 7-20 fused to Aurora A residues 116-389 with C290 disulfide bonded to compound 8-34, and in complex with AMP-PNP
Descriptor: ADENOSINE MONOPHOSPHATE, MAGNESIUM ION, MALONIC ACID, ...
Authors:Lim, D.C, Yaffe, M.B.
Deposit date:2020-02-03
Release date:2020-08-05
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Redox priming promotes Aurora A activation during mitosis.
Sci.Signal., 13, 2020
5V97
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BU of 5v97 by Molmil
Structure of the H477R variant of rat cytosolic PEPCK in complex with GTP.
Descriptor: GUANOSINE-5'-TRIPHOSPHATE, MANGANESE (II) ION, Phosphoenolpyruvate carboxykinase, ...
Authors:Holyoak, T, Cui, D.S.
Deposit date:2017-03-23
Release date:2017-04-12
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Asymmetric Anchoring Is Required for Efficient Omega-Loop Opening and Closing in Cytosolic Phosphoenolpyruvate Carboxykinase.
Biochemistry, 56, 2017
5I6L
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BU of 5i6l by Molmil
Crystal Structure of Copper Nitrite Reductase at 100K after 2.76 MGy
Descriptor: ACETATE ION, COPPER (II) ION, Copper-containing nitrite reductase, ...
Authors:Horrell, S, Hough, M.A, Strange, R.W.
Deposit date:2016-02-16
Release date:2016-07-13
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.08 Å)
Cite:Serial crystallography captures enzyme catalysis in copper nitrite reductase at atomic resolution from one crystal.
Iucrj, 3, 2016
8VZV
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BU of 8vzv by Molmil
Human TDO (hTDO) in complex with LM10
Descriptor: 6-fluoro-3-[(E)-2-(1H-tetrazol-5-yl)ethenyl]-1H-indole, PROTOPORPHYRIN IX CONTAINING FE, Tryptophan 2,3-dioxygenase, ...
Authors:Ishigami, I, Yeh, S.-R, Lewis-Ballester, A.
Deposit date:2024-02-12
Release date:2024-08-28
Last modified:2024-09-11
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:Structural Insights into Protein-Inhibitor Interactions in Human Tryptophan Dioxygenase.
J.Med.Chem., 67, 2024
8VBL
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BU of 8vbl by Molmil
Structure of bovine anti-HIV Fab ElsE6
Descriptor: Bovine Fab ElsE6 heavy chain, Bovine Fab ElsE6 light chain
Authors:Stanfield, R.L, Wilson, I.A.
Deposit date:2023-12-12
Release date:2024-09-04
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Immunization of cows with HIV envelope trimers generates broadly neutralizing antibodies to the V2-apex from the ultralong CDRH3 repertoire.
Plos Pathog., 20, 2024
5I6T
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BU of 5i6t by Molmil
Crystal structure of color device state C
Descriptor: DNA (26-MER), DNA (5'-D(*AP*CP*AP*GP*TP*CP*GP*TP*GP*GP*TP*AP*TP*C)-3'), DNA (5'-D(*CP*AP*GP*AP*TP*AP*CP*CP*TP*GP*AP*TP*CP*GP*GP*AP*CP*TP*AP*CP*G)-3'), ...
Authors:Hao, Y, Birktoft, J, Seeman, N.C.
Deposit date:2016-02-16
Release date:2017-01-18
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (5.283 Å)
Cite:A device that operates within a self-assembled 3D DNA crystal.
Nat Chem, 9, 2017
8VOF
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BU of 8vof by Molmil
GI targeted CpPI4K inhibitor
Descriptor: GUANOSINE-5'-DIPHOSPHATE, Isoform 2 of Phosphatidylinositol 4-kinase beta,Isoform 2 of Phosphatidylinositol 4-kinase beta,Phosphatidylinositol 4-kinase beta, Ras-related protein Rab-11A, ...
Authors:Knapp, M.S, Cuellar, C, Mamo, M.
Deposit date:2024-01-15
Release date:2024-09-04
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (3 Å)
Cite:Cryptosporidium PI(4)K inhibitor EDI048 is a gut-restricted parasiticidal agent to treat paediatric enteric cryptosporidiosis.
Nat Microbiol, 9, 2024
8VOM
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BU of 8vom by Molmil
Double alanine Apex domain mutant of bacteriophage P2 central spike protein, membrane-piercing module
Descriptor: PHOSPHATIDYLETHANOLAMINE, Spike protein
Authors:Leiman, P.G, Miller, J.M.
Deposit date:2024-01-15
Release date:2024-08-07
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Function of the bacteriophage P2 baseplate central spike Apex domain in the infection process.
bioRxiv, 2023
8VT8
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BU of 8vt8 by Molmil
UIC-13-BIF-A4Dab NBD-Cl binding
Descriptor: 4-chloro-7-nitrobenzofurazan, ACETONITRILE, UIC-13-BIF-A4Dab-NBD-Cl
Authors:Ganatra, P.
Deposit date:2024-01-26
Release date:2024-08-07
Last modified:2024-09-04
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:Diverse Proteomimetic Frameworks via Rational Design of pi-Stacking Peptide Tectons.
J.Am.Chem.Soc., 146, 2024
5VAD
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BU of 5vad by Molmil
Crystal structure of human Prolyl-tRNA synthetase (PRS) in complex with inhibitor
Descriptor: 3-[(cyclohexanecarbonyl)amino]-N-(2,3-dihydro-1H-inden-2-yl)pyrazine-2-carboxamide, Bifunctional glutamate/proline--tRNA ligase, PROLINE, ...
Authors:Okada, K, Skene, R.J.
Deposit date:2017-03-24
Release date:2017-05-31
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (2.36 Å)
Cite:Discovery of a novel prolyl-tRNA synthetase inhibitor and elucidation of its binding mode to the ATP site in complex with l-proline.
Biochem. Biophys. Res. Commun., 488, 2017
6VJP
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BU of 6vjp by Molmil
Structure of Staphylococcus aureus peptidoglycan O-acetyltransferase A (OatA) C-terminal catalytic domain
Descriptor: Acetyltransferase, SODIUM ION
Authors:Jones, C.J, Sychantha, D, Howell, P.L, Clarke, A.J.
Deposit date:2020-01-16
Release date:2020-05-06
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.711 Å)
Cite:Structural basis for theO-acetyltransferase function of the extracytoplasmic domain of OatA fromStaphylococcus aureus.
J.Biol.Chem., 295, 2020
8VMG
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BU of 8vmg by Molmil
Crystal structure of GSK-3 26-383 bound to Axin 383-435
Descriptor: 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ADENOSINE-5'-DIPHOSPHATE, ...
Authors:Enos, M.D, Gavagan, M, Jameson, N, Zalatan, J.G, Weis, W.I.
Deposit date:2024-01-13
Release date:2024-08-28
Last modified:2024-09-25
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Structural and functional effects of phosphopriming and scaffolding in the kinase GSK-3 beta.
Sci.Signal., 17, 2024

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