6TDF
 
 | | Crystal structure of Aspergillus fumigatus Glucosamine-6-phosphate N-acetyltransferase 1 in complex with compound 3 | | Descriptor: | 2-[[3,5-bis(chloranyl)-4-(4~{H}-1,2,4-triazol-3-yl)phenyl]-(2-hydroxyethyl)amino]ethanol, 6-O-phosphono-alpha-D-glucopyranose, ACETYL COENZYME *A, ... | | Authors: | Raimi, O.G, Stanley, M, Lockhart, D. | | Deposit date: | 2019-11-08 | | Release date: | 2020-04-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Targeting a critical step in fungal hexosamine biosynthesis.
J.Biol.Chem., 295, 2020
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8W1N
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6TDG
 | | Crystal structure of Aspergillus fumigatus Glucosamine-6-phosphate N-acetyltransferase 1 in complex with compound 2 | | Descriptor: | 2-chloranyl-3-(4~{H}-1,2,4-triazol-3-yl)aniline, ACETYL COENZYME *A, Glucosamine 6-phosphate N-acetyltransferase | | Authors: | Raimi, O.G, Stanley, M, Lockhart, D. | | Deposit date: | 2019-11-08 | | Release date: | 2020-04-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Targeting a critical step in fungal hexosamine biosynthesis.
J.Biol.Chem., 295, 2020
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6NCX
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6DZ7
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6E1O
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6E0H
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6ZNC
 | | Structural basis of reactivation of oncogenic p53 mutants by a small molecule: methylene quinuclidinone (MQ). Human wild-type p53DBD bound to DNA and MQ: wt-DNA-MQ (I) | | Descriptor: | (2~{R})-2-methyl-1-azabicyclo[2.2.2]octan-3-one, (2~{S})-2-methyl-1-azabicyclo[2.2.2]octan-3-one, Cellular tumor antigen p53, ... | | Authors: | Rozenberg, H, Degtjarik, O, Diskin-Posner, Y, Shakked, Z. | | Deposit date: | 2020-07-06 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Structural basis of reactivation of oncogenic p53 mutants by a small molecule: methylene quinuclidinone (MQ).
Nat Commun, 12, 2021
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6B3E
 | | Crystal structure of human CDK12/CyclinK in complex with an inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 2-[(2S)-1-(6-{[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]amino}-9-ethyl-9H-purin-2-yl)piperidin-2-yl]ethan-1-ol, Cyclin-K, ... | | Authors: | Ferguson, A.D. | | Deposit date: | 2017-09-21 | | Release date: | 2017-12-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.06 Å) | | Cite: | Structure-Based Design of Selective Noncovalent CDK12 Inhibitors.
ChemMedChem, 13, 2018
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6SHZ
 | | p53 cancer mutant Y220C | | Descriptor: | 1,2-ETHANEDIOL, Cellular tumor antigen p53, GLYCEROL, ... | | Authors: | Joerger, A.C, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-08-08 | | Release date: | 2020-02-19 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | Targeting Cavity-Creating p53 Cancer Mutations with Small-Molecule Stabilizers: the Y220X Paradigm.
Acs Chem.Biol., 15, 2020
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6B3S
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1YDH
 | | X-ray structure of a lysine decarboxylase-like protein from arabidopsis thaliana gene at5g11950 | | Descriptor: | 1,2-ETHANEDIOL, At5g11950, NITRATE ION | | Authors: | Wesenberg, G.E, Phillips Jr, G.N, Bitto, E, Bingman, C.A, Allard, S.T.M, Center for Eukaryotic Structural Genomics (CESG) | | Deposit date: | 2004-12-23 | | Release date: | 2005-01-11 | | Last modified: | 2017-10-11 | | Method: | X-RAY DIFFRACTION (2.152 Å) | | Cite: | X-ray crystal structures of the conserved hypothetical proteins from Arabidopsis thaliana gene loci At5g11950 and AT2g37210.
Proteins, 65, 2006
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7B4D
 | | Structural basis of reactivation of oncogenic p53 mutants by a small molecule: methylene quinuclidinone (MQ). Human p53DBD-R273C/S240R double mutant bound to DNA and MQ: R273C/S240R-DNA-MQ | | Descriptor: | (2~{R})-2-methyl-1-azabicyclo[2.2.2]octan-3-one, (2~{S})-2-methyl-1-azabicyclo[2.2.2]octan-3-one, Cellular tumor antigen p53, ... | | Authors: | Rozenberg, H, Diskin-Posner, Y, Degtjarik, O, Shakked, Z. | | Deposit date: | 2020-12-02 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structural basis of reactivation of oncogenic p53 mutants by a small molecule: methylene quinuclidinone (MQ).
Nat Commun, 12, 2021
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7B4N
 | | Structural basis of reactivation of oncogenic p53 mutants by a small molecule: methylene quinuclidinone (MQ). Human wild-type p53DBD bound to DNA and MQ: wt-DNA-MQ (II) | | Descriptor: | (2~{R})-2-methyl-1-azabicyclo[2.2.2]octan-3-one, (2~{S})-2-methyl-1-azabicyclo[2.2.2]octan-3-one, Cellular tumor antigen p53, ... | | Authors: | Rozenberg, H, Diskin-Posner, Y, Degtjarik, O, Shakked, Z. | | Deposit date: | 2020-12-02 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | Structural basis of reactivation of oncogenic p53 mutants by a small molecule: methylene quinuclidinone (MQ).
Nat Commun, 12, 2021
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7B49
 | | Structural basis of reactivation of oncogenic p53 mutants by a small molecule: methylene quinuclidinone (MQ). Human p53DBD-R273H mutant bound to DNA and MQ: R273H-DNA-MQ | | Descriptor: | (2~{R})-2-methyl-1-azabicyclo[2.2.2]octan-3-one, (2~{S})-2-methyl-1-azabicyclo[2.2.2]octan-3-one, 1,2-ETHANEDIOL, ... | | Authors: | Rozenberg, H, Degtjarik, O, Shakked, Z. | | Deposit date: | 2020-12-02 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Structural basis of reactivation of oncogenic p53 mutants by a small molecule: methylene quinuclidinone (MQ).
Nat Commun, 12, 2021
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7B4F
 | | Structural basis of reactivation of oncogenic p53 mutants by a small molecule: methylene quinuclidinone (MQ). Human p53DBD-R282W mutant bound to DNA: R282W-MQ (I) | | Descriptor: | Cellular tumor antigen p53, DNA target, FORMIC ACID, ... | | Authors: | Rozenberg, H, Degtjarik, O, Shakked, Z. | | Deposit date: | 2020-12-02 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Structural basis of reactivation of oncogenic p53 mutants by a small molecule: methylene quinuclidinone (MQ).
Nat Commun, 12, 2021
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7K4F
 | | Cryo-EM structure of human TRPV6 in complex with (4- phenylcyclohexyl)piperazine inhibitor 31 | | Descriptor: | 5-[(4-{cis-4-[3-(trifluoromethyl)phenyl]cyclohexyl}piperazin-1-yl)methyl]pyridin-2(1H)-one, CALCIUM ION, Transient receptor potential cation channel subfamily V member 6 | | Authors: | Neuberger, A, Nadezhdin, K.D, Singh, A.K, Sobolevsky, A.I. | | Deposit date: | 2020-09-15 | | Release date: | 2020-12-09 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3.75 Å) | | Cite: | Inactivation-mimicking block of the epithelial calcium channel TRPV6.
Sci Adv, 6, 2020
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7K4D
 | | Cryo-EM structure of human TRPV6 in complex with (4- phenylcyclohexyl)piperazine inhibitor 3OG | | Descriptor: | 5-[(4-{trans-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl}piperazin-1-yl)methyl]pyridin-2(1H)-one, CALCIUM ION, Transient receptor potential cation channel subfamily V member 6 | | Authors: | Neuberger, A, Nadezhdin, K.D, Singh, A.K, Sobolevsky, A.I. | | Deposit date: | 2020-09-15 | | Release date: | 2020-12-09 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3.66 Å) | | Cite: | Inactivation-mimicking block of the epithelial calcium channel TRPV6.
Sci Adv, 6, 2020
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7K4B
 | | Cryo-EM structure of human TRPV6 in complex with (4- phenylcyclohexyl)piperazine inhibitor cis-22a | | Descriptor: | 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1-[cis-4-(3-methylphenyl)cyclohexyl]-4-(pyridin-3-yl)piperazine, CALCIUM ION, ... | | Authors: | Neuberger, A, Nadezhdin, K.D, Singh, A.K, Sobolevsky, A.I. | | Deposit date: | 2020-09-15 | | Release date: | 2020-12-09 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Inactivation-mimicking block of the epithelial calcium channel TRPV6.
Sci Adv, 6, 2020
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6BSK
 | | Human PIM1 kinase in complex with compound 12b | | Descriptor: | 1,2-ETHANEDIOL, 4-{6-[6-(propan-2-ylamino)-1H-indazol-1-yl]pyrazin-2-yl}benzoic acid, SULFATE ION, ... | | Authors: | Ferguson, A.D. | | Deposit date: | 2017-12-03 | | Release date: | 2018-03-21 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.573 Å) | | Cite: | Discovery of 2,6-disubstituted pyrazine derivatives as inhibitors of CK2 and PIM kinases.
Bioorg. Med. Chem. Lett., 28, 2018
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7A5Q
 | | Crystal structure of VcSiaP bound to sialic acid | | Descriptor: | DctP family TRAP transporter solute-binding subunit, GLYCEROL, N-acetyl-beta-neuraminic acid, ... | | Authors: | Schneberger, N, Peter, M.F, Hagelueken, G. | | Deposit date: | 2020-08-21 | | Release date: | 2020-12-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Triggering Closure of a Sialic Acid TRAP Transporter Substrate Binding Protein through Binding of Natural or Artificial Substrates.
J.Mol.Biol., 433, 2020
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7K4C
 | | Cryo-EM structure of human TRPV6 in complex with (4- phenylcyclohexyl)piperazine inhibitor Br-cis-22a | | Descriptor: | 1-(5-bromopyridin-3-yl)-4-[cis-4-(3-methylphenyl)cyclohexyl]piperazine, CALCIUM ION, Transient receptor potential cation channel subfamily V member 6 | | Authors: | Neuberger, A, Nadezhdin, K.D, Singh, A.K, Sobolevsky, A.I. | | Deposit date: | 2020-09-15 | | Release date: | 2020-12-09 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3.78 Å) | | Cite: | Inactivation-mimicking block of the epithelial calcium channel TRPV6.
Sci Adv, 6, 2020
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7K4E
 | | Cryo-EM structure of human TRPV6 in complex with (4- phenylcyclohexyl)piperazine inhibitor 30 | | Descriptor: | 5-({4-[(1R,4S)-3'-methyl[1,2,3,4-tetrahydro[1,1'-biphenyl]]-4-yl]piperazin-1-yl}methyl)pyridin-2(1H)-one, Transient receptor potential cation channel subfamily V member 6 | | Authors: | Neuberger, A, Nadezhdin, K.D, Singh, A.K, Sobolevsky, A.I. | | Deposit date: | 2020-09-15 | | Release date: | 2020-12-09 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (4.34 Å) | | Cite: | Inactivation-mimicking block of the epithelial calcium channel TRPV6.
Sci Adv, 6, 2020
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7KXL
 | | BTK1 SOAKED WITH COMPOUND 5, Y551 IS SEQUESTERED | | Descriptor: | 3-tert-butyl-N-({2-fluoro-4-[2-(1-methyl-1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl}methyl)-1,2,4-oxadiazole-5-carboxamide, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK | | Authors: | Gardberg, A. | | Deposit date: | 2020-12-04 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors.
Bioorg.Med.Chem., 40, 2021
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7KXM
 | | BTK1 SOAKED WITH COMPOUND 5, Y551 IS SEQUESTERED | | Descriptor: | 4-tert-butyl-N-(2-methyl-3-{2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl}phenyl)benzamide, Tyrosine-protein kinase BTK | | Authors: | Gardberg, A. | | Deposit date: | 2020-12-04 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors.
Bioorg.Med.Chem., 40, 2021
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