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8PO2
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Discovery and Optimisation of Potent, Efficacious and Selective Inhibitors Targeting EGFR Exon20 Insertion Mutations. Compound 33 bound to EGFRinsNPG [V948R]
Descriptor: 1-cyclopropyl-~{N}-[3-[1-(1-propanoylazetidin-3-yl)-4-pyridin-4-yl-pyrazol-3-yl]phenyl]imidazole-4-carboxamide, Epidermal growth factor receptor
Authors:Hargreaves, D.
Deposit date:2023-07-03
Release date:2024-06-05
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:Discovery and Optimization of Potent, Efficacious and Selective Inhibitors Targeting EGFR Exon20 Insertion Mutations.
J.Med.Chem., 67, 2024
8PO1
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Discovery and Optimisation of Potent, Efficacious and Selective Inhibitors Targeting EGFR Exon20 Insertion Mutations. Compound 22 bound to EGFRinsNPG [V948R]
Descriptor: 2-methyl-5-[[3-[1-[(3~{S},5~{R})-5-methyl-1-propanoyl-pyrrolidin-3-yl]-4-pyridin-4-yl-pyrazol-3-yl]phenoxy]methyl]-3~{H}-isoindol-1-one, Epidermal growth factor receptor, IODIDE ION
Authors:Hargreaves, D.
Deposit date:2023-07-03
Release date:2024-06-05
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:Discovery and Optimization of Potent, Efficacious and Selective Inhibitors Targeting EGFR Exon20 Insertion Mutations.
J.Med.Chem., 67, 2024
8PO0
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BU of 8po0 by Molmil
Discovery and Optimisation of Potent, Efficacious and Selective Inhibitors Targeting EGFR Exon20 Insertion Mutations. Compound 12 bound to EGFRinsNPG
Descriptor: 1-[3-[7-methoxy-4-[3-(3-methoxyphenyl)-1~{H}-pyrazol-4-yl]quinazolin-6-yl]oxyazetidin-1-yl]propan-1-one, Epidermal growth factor receptor
Authors:Hargreaves, D.
Deposit date:2023-07-03
Release date:2024-06-05
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (2.523 Å)
Cite:Discovery and Optimization of Potent, Efficacious and Selective Inhibitors Targeting EGFR Exon20 Insertion Mutations.
J.Med.Chem., 67, 2024
8PNZ
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Discovery and Optimisation of Potent, Efficacious and Selective Inhibitors Targeting EGFR Exon20 Insertion Mutations. Compound 16 bound to EGFR
Descriptor: 1-[(3~{S})-3-[4-(6,7-dimethoxyquinazolin-4-yl)-3-(3-methoxyphenyl)pyrazol-1-yl]pyrrolidin-1-yl]propan-1-one, Epidermal growth factor receptor
Authors:Hargreaves, D.
Deposit date:2023-07-03
Release date:2024-06-05
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (2.51 Å)
Cite:Discovery and Optimization of Potent, Efficacious and Selective Inhibitors Targeting EGFR Exon20 Insertion Mutations.
J.Med.Chem., 67, 2024
8PNY
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BU of 8pny by Molmil
Crystal structure of D-amino acid aminotransferase from Blastococcus saxobsidens complexed with phenylhydrazine and in its apo form
Descriptor: Branched-chain amino acid aminotransferase/4-amino-4-deoxychorismate lyase, [6-methyl-5-oxidanyl-4-[(2-phenylhydrazinyl)methyl]pyridin-3-yl]methyl dihydrogen phosphate
Authors:Matyuta, I.O, Boyko, K.M, Nikolaeva, A.Y, Shilova, S.A, Popov, V.O.
Deposit date:2023-07-03
Release date:2023-10-25
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Expanded Substrate Specificity in D-Amino Acid Transaminases: A Case Study of Transaminase from Blastococcus saxobsidens.
Int J Mol Sci, 24, 2023
8PNW
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BU of 8pnw by Molmil
Crystal structure of D-amino acid aminotransferase from Blastococcus saxobsidens in holo form with PLP
Descriptor: Branched-chain amino acid aminotransferase/4-amino-4-deoxychorismate lyase, CHLORIDE ION, PYRIDOXAL-5'-PHOSPHATE
Authors:Matyuta, I.O, Boyko, K.M, Nikolaeva, A.Y, Shilova, S.A, Popov, V.O.
Deposit date:2023-07-03
Release date:2023-10-25
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Expanded Substrate Specificity in D-Amino Acid Transaminases: A Case Study of Transaminase from Blastococcus saxobsidens.
Int J Mol Sci, 24, 2023
8PNO
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The MgF3(H2O) transition state analog complex of E. coli YihX
Descriptor: 1,2-ETHANEDIOL, Alpha-D-glucose 1-phosphate phosphatase YihX, CALCIUM ION, ...
Authors:Baumann, P, Zappala, D, Jin, Y.
Deposit date:2023-06-30
Release date:2024-07-10
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:The MgF3(H2O)- transition state analog complex of E. coli YihX
To Be Published
8PNJ
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BU of 8pnj by Molmil
Chorismate mutase
Descriptor: 8-HYDROXY-2-OXA-BICYCLO[3.3.1]NON-6-ENE-3,5-DICARBOXYLIC ACID, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ...
Authors:Khatanbaatar, T, Cordara, G, Krengel, U.
Deposit date:2023-06-30
Release date:2024-07-10
Method:X-RAY DIFFRACTION (2.355 Å)
Cite:Structural analysis of chorismate mutase and cyclohexadienyl dehydratase from Pseudomonas aeruginosa
To Be Published
8PNE
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E.coli YihX Wild Type Apo
Descriptor: Alpha-D-glucose 1-phosphate phosphatase YihX, CALCIUM ION, CHLORIDE ION, ...
Authors:Zappala, D, Baumann, P, Jin, Y.
Deposit date:2023-06-30
Release date:2024-07-10
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Apo structure of E.coli YihX Wild Type
To Be Published
8PND
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BU of 8pnd by Molmil
The ES3 intermediate of hydroxymethylbilane synthase R167Q variant
Descriptor: 1,2-ETHANEDIOL, 3-[4-(2-hydroxy-2-oxoethyl)-5-[[4-(2-hydroxy-2-oxoethyl)-5-[[4-(2-hydroxy-2-oxoethyl)-5-[[4-(2-hydroxy-2-oxoethyl)-5-[[4-(2-hydroxy-2-oxoethyl)-3-(3-hydroxy-3-oxopropyl)-5-methyl-1~{H}-pyrrol-2-yl]methyl]-3-(3-hydroxy-3-oxopropyl)-1~{H}-pyrrol-2-yl]methyl]-3-(3-hydroxy-3-oxopropyl)-1~{H}-pyrrol-2-yl]methyl]-3-(3-hydroxy-3-oxopropyl)-1~{H}-pyrrol-2-yl]methyl]-1~{H}-pyrrol-3-yl]propanoic acid, GLYCEROL, ...
Authors:Saeter, M.C, Bustad, H.J, Laitaoja, M, Janis, J, Martinez, A, Aarsand, A.K, Kallio, J.P.
Deposit date:2023-06-30
Release date:2023-11-01
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:One ring closer to a closure: the crystal structure of the ES 3 hydroxymethylbilane synthase intermediate.
Febs J., 291, 2024
8PN5
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BU of 8pn5 by Molmil
Crystal structure of the HC7-Glu200Ala mutant complexed to a triglycopeptide
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-alpha-D-galactopyranose, DUF3472 domain-containing protein, ...
Authors:Taleb, V, Hurtado-Guerrero, R.
Deposit date:2023-06-29
Release date:2024-03-06
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:A family of di-glutamate mucin-degrading enzymes that bridges glycan hydrolases and peptidases
Nat Catal, 2024
8PN3
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BU of 8pn3 by Molmil
Crystal structure of the HC7-Glu200Ala mutant complexed to a tetraglycopeptide.
Descriptor: 2-acetamido-2-deoxy-alpha-D-galactopyranose, DUF3472 domain-containing protein, GLYCEROL, ...
Authors:Taleb, V, Hurtado-Guerrero, R.
Deposit date:2023-06-29
Release date:2024-03-06
Method:X-RAY DIFFRACTION (1.44 Å)
Cite:A family of di-glutamate mucin-degrading enzymes that bridges glycan hydrolases and peptidases
Nat Catal, 2024
8PN1
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BU of 8pn1 by Molmil
CryoEM structure of Nal1 protein, allele SPIKE, from Oryza sativa japonica group
Descriptor: ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Protein NARROW LEAF 1
Authors:Huang, L.Y, Rety, S, Xi, X.G.
Deposit date:2023-06-29
Release date:2024-04-17
Last modified:2024-06-05
Method:ELECTRON MICROSCOPY (2.4 Å)
Cite:The catalytic triad of rice NARROW LEAF1 involves H234.
Nat.Plants, 10, 2024
8PMZ
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BU of 8pmz by Molmil
HEV gt3 P domain in complex with glycan-insensitive nAb p61.15
Descriptor: 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Pro-secreted protein ORF2, scFv_p61.15
Authors:Ssebyatika, G, Krey, T.
Deposit date:2023-06-29
Release date:2024-07-10
Method:X-RAY DIFFRACTION (1.912 Å)
Cite:A novel class of broadly neutralizing hepatitis E virus-specific human antibodies
To Be Published
8PMU
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BU of 8pmu by Molmil
Crystal structure of the HC7 apo form
Descriptor: DUF3472 domain-containing protein, GLYCEROL
Authors:Taleb, V, Hurtado-Guerrero, R.
Deposit date:2023-06-29
Release date:2024-03-06
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:A family of di-glutamate mucin-degrading enzymes that bridges glycan hydrolases and peptidases
Nat Catal, 2024
8PMS
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BU of 8pms by Molmil
NADase from Aspergillus fumigatus with replaced C-terminus from Neurospora crassa
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Kallio, J.P, Ferrario, E, Stromland, O, Ziegler, M.
Deposit date:2023-06-29
Release date:2023-11-15
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Novel Calcium-Binding Motif Stabilizes and Increases the Activity of Aspergillus fumigatus Ecto-NADase.
Biochemistry, 62, 2023
8PMR
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BU of 8pmr by Molmil
NADase from Aspergillus fumigatus with mutated calcium binding motif (D219A/E220A)
Descriptor: 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Kallio, J.P, Ferrario, E, Stromland, O, Ziegler, M.
Deposit date:2023-06-29
Release date:2023-11-15
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Novel Calcium-Binding Motif Stabilizes and Increases the Activity of Aspergillus fumigatus Ecto-NADase.
Biochemistry, 62, 2023
8PMM
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BU of 8pmm by Molmil
Structure of Nal1 protein, allele SPIKE from japonica rice, construct 31-458
Descriptor: ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, PHOSPHATE ION, ...
Authors:Huang, L.Y, Rety, S, Xi, X.G.
Deposit date:2023-06-29
Release date:2024-04-17
Last modified:2024-06-05
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:The catalytic triad of rice NARROW LEAF1 involves H234.
Nat.Plants, 10, 2024
8PML
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BU of 8pml by Molmil
Structure of Nal1 protein , SPIKE allele from japonica rice, construct 46-458
Descriptor: ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Protein NARROW LEAF 1
Authors:Huang, L.Y, Rety, S, Xi, X.G.
Deposit date:2023-06-29
Release date:2024-04-17
Last modified:2024-06-05
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:The catalytic triad of rice NARROW LEAF1 involves H234.
Nat.Plants, 10, 2024
8PM4
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BU of 8pm4 by Molmil
Cryo-EM structure of the Cas12m-crRNA-target DNA complex
Descriptor: DNA oligoduplex, non-target strand, chain D, ...
Authors:Sasnauskas, G, Tamulaitiene, G, Karvelis, T, Bigelyte, G, Siksnys, V.
Deposit date:2023-06-28
Release date:2024-02-07
Last modified:2024-04-24
Method:ELECTRON MICROSCOPY (2.93 Å)
Cite:Innate programmable DNA binding by CRISPR-Cas12m effectors enable efficient base editing.
Nucleic Acids Res., 52, 2024
8PM3
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BU of 8pm3 by Molmil
Crystal structure of MAP2K6 with a covalent compound GCL94
Descriptor: Dual specificity mitogen-activated protein kinase kinase 6, ~{N}-[3-(2-azanylpyridin-4-yl)phenyl]propanamide
Authors:Wang, G.Q, Seidler, N, Roehm, S, Gehringer, M, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2023-06-28
Release date:2023-09-20
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal structure of MAP2K6 with a covalent compound GCL94
To Be Published
8PLZ
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BU of 8plz by Molmil
Cryo-EM structure of CAK in complex with inhibitor CT7030
Descriptor: (3~{R},4~{R})-4-[[[7-[(2-methoxyphenyl)methylamino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol, CDK-activating kinase assembly factor MAT1, Cyclin-H, ...
Authors:Cushing, V.I, Koh, A.F, Feng, J, Jurgaityte, K, Bahl, A.K, Ali, S, Kotecha, A, Greber, B.J.
Deposit date:2023-06-27
Release date:2024-03-20
Last modified:2024-03-27
Method:ELECTRON MICROSCOPY (1.9 Å)
Cite:High-resolution cryo-EM of the human CDK-activating kinase for structure-based drug design.
Nat Commun, 15, 2024
8PLU
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BU of 8plu by Molmil
Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 31.
Descriptor: 4-propan-2-yl-~{N}-pyridin-2-yl-benzamide, FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase
Authors:Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N.
Deposit date:2023-06-27
Release date:2024-01-31
Method:X-RAY DIFFRACTION (2.04 Å)
Cite:Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024
8PLR
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BU of 8plr by Molmil
Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 28.
Descriptor: (2R)-1-{[(5-methylthiophen-2-yl)methyl]amino}propan-2-ol, FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase
Authors:Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N.
Deposit date:2023-06-27
Release date:2024-01-31
Method:X-RAY DIFFRACTION (2.72 Å)
Cite:Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024
8PLL
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BU of 8pll by Molmil
Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 22.
Descriptor: 1-[2-methyl-1,3-bis(oxidanyl)propan-2-yl]-3-phenyl-urea, FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase
Authors:Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N.
Deposit date:2023-06-27
Release date:2024-01-31
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024

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PDB entries from 2024-08-07

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