6W6D
 
 | | Crystal Structure of Human Protein arginine N-methyltransferase 6 (PRMT6) in complex with SGC6870 inhibitor | | Descriptor: | (5R)-4-(5-bromothiophene-2-carbonyl)-5-(3,5-dimethylphenyl)-7-methyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one, Protein arginine N-methyltransferase 6, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Halabelian, L, Zeng, H, Dong, A, Jin, J, Shen, Y, Kaniskan, H.U, Hutchinson, A, Seitova, A, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Brown, P.J, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-03-16 | | Release date: | 2020-04-29 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | A First-in-Class, Highly Selective and Cell-Active Allosteric Inhibitor of Protein Arginine Methyltransferase 6.
J.Med.Chem., 64, 2021
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6TV3
 | | HumRadA1 in complex with 3-amino-2-naphthoic acid | | Descriptor: | 3-azanylnaphthalene-2-carboxylic acid, DNA repair and recombination protein RadA, GLYCEROL, ... | | Authors: | Marsh, M.E, Hyvonen, M. | | Deposit date: | 2020-01-08 | | Release date: | 2021-01-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | A small-molecule inhibitor of the BRCA2-RAD51 interaction modulates RAD51 assembly and potentiates DNA damage-induced cell death.
Cell Chem Biol, 28, 2021
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7UFV
 | | Crystal structure of the WDR domain of human DCAF1 in complex with OICR-6766 | | Descriptor: | (3P)-N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-3-(2-fluorophenyl)-1H-pyrazole-4-carboxamide, DDB1- and CUL4-associated factor 1, UNKNOWN ATOM OR ION | | Authors: | Kimani, S, Li, A, Li, Y, Dong, A, Hutchinson, A, Seitova, A, Wilson, B, Al-Awar, R, Vedadi, M, Brown, P, Arrowsmith, C.H, Edwards, A.M, Halabelian, L, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-03-23 | | Release date: | 2022-05-04 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of Nanomolar DCAF1 Small Molecule Ligands.
J.Med.Chem., 66, 2023
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7SSE
 | | Crystal structure of the WDR domain of human DCAF1 in complex with CYCA-117-70 | | Descriptor: | DDB1- and CUL4-associated factor 1, N-[(3R)-1-(3-fluorophenyl)piperidin-3-yl]-6-(morpholin-4-yl)pyrimidin-4-amine | | Authors: | Kimani, S, Owen, J, Li, A, Dong, A, Li, Y, Hutchinson, A, Seitova, A, Shahani, V.M, Schapira, M, Arrowsmith, C.H, Edwards, A.M, Halabelian, L, Structural Genomics Consortium (SGC) | | Deposit date: | 2021-11-10 | | Release date: | 2021-12-15 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Discovery of a Novel DCAF1 Ligand Using a Drug-Target Interaction Prediction Model: Generalizing Machine Learning to New Drug Targets.
J.Chem.Inf.Model., 63, 2023
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6P7I
 | | Crystal structure of Human PRMT6 in complex with S-Adenosyl-L-Homocysteine and YS17-117 Compound | | Descriptor: | GLYCEROL, N-[3-(4-{[(2-aminoethyl)(methyl)amino]methyl}-1H-pyrrol-3-yl)phenyl]prop-2-enamide, N-[3-(4-{[(2-aminoethyl)(methyl)amino]methyl}-1H-pyrrol-3-yl)phenyl]propanamide, ... | | Authors: | Halabelian, L, Dong, A, Zeng, H, Li, Y, Seitova, A, Hutchinson, A, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Brown, P.J, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-06-05 | | Release date: | 2019-06-26 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of a First-in-Class Protein Arginine Methyltransferase 6 (PRMT6) Covalent Inhibitor
J.Med.Chem., 63, 2020
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5U4X
 | | Coactivator-associated arginine methyltransferase 1 with TP-064 | | Descriptor: | Histone-arginine methyltransferase CARM1, N-methyl-N-[(2-{1-[2-(methylamino)ethyl]piperidin-4-yl}pyridin-4-yl)methyl]-3-phenoxybenzamide, S-ADENOSYL-L-HOMOCYSTEINE, ... | | Authors: | DONG, A, ZENG, H, Saikatendu, K.S, STONE, H, WALKER, J.R, Seitova, A, Hutchinson, A, Bountra, C, Arrowsmith, C.H, Edwards, A.M, BROWN, P.J, WU, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-12-06 | | Release date: | 2016-12-21 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | TP-064, a potent and selective small molecule inhibitor of PRMT4 for multiple myeloma.
Oncotarget, 9, 2018
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5LEV
 | | Crystal structure of human UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase (DPAGT1) (V264G mutant) | | Descriptor: | UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, UNKNOWN LIGAND | | Authors: | Pike, A.C.W, Dong, Y.Y, Chu, A, Tessitore, A, Goubin, S, Dong, L, Mukhopadhyay, S, Mahajan, P, Chalk, R, Berridge, G, Wang, D, Kupinska, K, Belaya, K, Beeson, D, Burgess-Brown, N, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Carpenter, E.P, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-06-30 | | Release date: | 2016-12-28 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structures of DPAGT1 Explain Glycosylation Disease Mechanisms and Advance TB Antibiotic Design.
Cell, 175, 2018
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8IXT
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8IXU
 | | Rat Transcobalamin in Complex with Cobalamin | | Descriptor: | CHLORIDE ION, COBALAMIN, NITRATE ION, ... | | Authors: | Bokhove, M, Kumasaka, T. | | Deposit date: | 2023-04-03 | | Release date: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | The structure of the rat vitamin B 12 transporter TC and its complex with glutathionylcobalamin.
J.Biol.Chem., 300, 2024
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5M3C
 | | Structure of the hybrid domain (GGDEF-EAL) of PA0575 from Pseudomonas aeruginosa PAO1 at 2.8 Ang. with GTP and Ca2+ bound to the active site of the GGDEF domain | | Descriptor: | CALCIUM ION, Diguanylate cyclase, GUANOSINE-5'-TRIPHOSPHATE | | Authors: | Giardina, G, Brunotti, P, Cutruzzola, F, Rinaldo, S. | | Deposit date: | 2016-10-14 | | Release date: | 2017-12-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Insights into the GTP-dependent allosteric control of c-di-GMP hydrolysis from the crystal structure of PA0575 protein from Pseudomonas aeruginosa.
FEBS J., 285, 2018
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6S3Q
 | | Structure of human excitatory amino acid transporter 3 (EAAT3) in complex with TFB-TBOA | | Descriptor: | (2~{S},3~{S})-2-azanyl-3-[[3-[[4-(trifluoromethyl)phenyl]carbonylamino]phenyl]methoxy]butanedioic acid, 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, CHOLESTEROL HEMISUCCINATE, ... | | Authors: | Baronina, A, Pike, A.C.W, Yu, X, Dong, Y.Y, Shintre, C.A, Tessitore, A, Chu, A, Rotty, B, Venkaya, S, Mukhopadhyay, S, Borkowska, O, Chalk, R, Shrestha, L, Burgess-Brown, N.A, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Han, S, Carpenter, E.P, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-06-25 | | Release date: | 2020-07-08 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (3.34 Å) | | Cite: | Structure of human excitatory amino acid transporter 3 (EAAT3)
TO BE PUBLISHED
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8C86
 | | Crystal structure of human transthyretin in complex with 3-O-methyltolcapone analogue 2 | | Descriptor: | (2,4-dimethylphenyl)-(3-methoxy-5-nitro-4-oxidanyl-phenyl)methanone, Transthyretin | | Authors: | Poonsiri, T, Benini, S, Loconte, V, Cianci, M. | | Deposit date: | 2023-01-18 | | Release date: | 2024-01-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | 3-O-Methyltolcapone and Its Lipophilic Analogues Are Potent Inhibitors of Transthyretin Amyloidogenesis with High Permeability and Low Toxicity.
Int J Mol Sci, 25, 2023
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8C85
 | | Crystal structure of human transthyretin in complex with 3-O-methyltolcapone analogue 1 | | Descriptor: | (3,5-dimethylphenyl)-(3-methoxy-5-nitro-4-oxidanyl-phenyl)methanone, Transthyretin | | Authors: | Poonsiri, T, Benini, S, Loconte, V, Cianci, M. | | Deposit date: | 2023-01-18 | | Release date: | 2024-01-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | 3-O-Methyltolcapone and Its Lipophilic Analogues Are Potent Inhibitors of Transthyretin Amyloidogenesis with High Permeability and Low Toxicity.
Int J Mol Sci, 25, 2023
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7QQ0
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7QPW
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7QPY
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7QPZ
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7QQ1
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7Z6G
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7Z6J
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7Z6D
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6XTW
 | | HumRadA33F in complex with peptidic inhibitor 6 | | Descriptor: | DNA repair and recombination protein RadA, SULFATE ION, ~{N}-[2-[(2~{S})-2-[[(1~{S})-1-(4-methoxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxidanylidene-ethyl]quinoline-2-carboxamide | | Authors: | Fischer, G, Marsh, M.E, Scott, D.E, Coyne, A.G, Skidmore, J, Abell, C, Hyvonen, M. | | Deposit date: | 2020-01-16 | | Release date: | 2021-01-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | A small-molecule inhibitor of the BRCA2-RAD51 interaction modulates RAD51 assembly and potentiates DNA damage-induced cell death.
Cell Chem Biol, 28, 2021
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6RV3
 | | Crystal structure of the human two pore domain potassium ion channel TASK-1 (K2P3.1) in a closed conformation with a bound inhibitor BAY 1000493 | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, CHOLESTEROL HEMISUCCINATE, DECYL-BETA-D-MALTOPYRANOSIDE, ... | | Authors: | Rodstrom, K.E.J, Pike, A.C.W, Zhang, W, Quigley, A, Speedman, D, Mukhopadhyay, S.M.M, Shrestha, L, Chalk, R, Venkaya, S, Bushell, S.R, Tessitore, A, Burgess-Brown, N, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Carpenter, E.P, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-05-30 | | Release date: | 2019-08-07 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | A lower X-gate in TASK channels traps inhibitors within the vestibule.
Nature, 582, 2020
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6RV4
 | | Crystal structure of the human two pore domain potassium ion channel TASK-1 (K2P3.1) in a closed conformation with a bound inhibitor BAY 2341237 | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, CHOLESTEROL HEMISUCCINATE, POTASSIUM ION, ... | | Authors: | Rodstrom, K.E.J, Pike, A.C.W, Zhang, W, Quigley, A, Speedman, D, Mukhopadhyay, S.M.M, Shrestha, L, Chalk, R, Venkaya, S, Bushell, S.R, Tessitore, A, Burgess-Brown, N, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Carpenter, E.P, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-05-30 | | Release date: | 2019-08-07 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | A lower X-gate in TASK channels traps inhibitors within the vestibule.
Nature, 582, 2020
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5MJD
 | | metNgb under oxygen at 80 bar | | Descriptor: | Neuroglobin, OXYGEN MOLECULE, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Prange, T, Colloc'h, N, Carpentier, P. | | Deposit date: | 2016-11-30 | | Release date: | 2017-12-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Ligand pathways in neuroglobin revealed by low-temperature photodissociation and docking experiments.
Iucrj, 6, 2019
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