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6JJH
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Crystal structure of a two-quartet RNA parallel G-quadruplex complexed with the porphyrin TMPyP4
分子名称: (1Z,4Z,9Z,15Z)-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin, POTASSIUM ION, RNA (5'-R(*GP*GP*CP*UP*CP*GP*GP*CP*GP*GP*CP*GP*GP*A)-3')
著者Zhang, Y.S, EI Omari, K, Duman, R, Wagner, A, Parkinson, G.N, Wei, D.G.
登録日2019-02-25
公開日2020-02-26
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (1.74 Å)
主引用文献Native de novo structural determinations of non-canonical nucleic acid motifs by X-ray crystallography at long wavelengths.
Nucleic Acids Res., 48, 2020
6FWZ
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Crystal structure of human UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase (DPAGT1) (V264G mutant) in complex with UDP-GlcNAc
分子名称: (2S)-3-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-[(6E)-HEXADEC-6-ENOYLOXY]PROPYL (8E)-OCTADEC-8-ENOATE, MAGNESIUM ION, UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, ...
著者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)
登録日2018-03-07
公開日2018-07-25
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (3.1 Å)
主引用文献Structures of DPAGT1 Explain Glycosylation Disease Mechanisms and Advance TB Antibiotic Design.
Cell, 175, 2018
6CMR
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BU of 6cmr by Molmil
Closed structure of active SHP2 mutant E76D bound to SHP099 inhibitor
分子名称: 6-(4-azanyl-4-methyl-piperidin-1-yl)-3-[2,3-bis(chloranyl)phenyl]pyrazin-2-amine, Tyrosine-protein phosphatase non-receptor type 11
著者Padua, R.A.P, Sun, Y, Marko, I, Pitsawong, W, Kern, D.
登録日2018-03-06
公開日2018-11-14
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.21 Å)
主引用文献Mechanism of activating mutations and allosteric drug inhibition of the phosphatase SHP2.
Nat Commun, 9, 2018
6FMJ
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pVHL:EloB:EloC in complex with (2S,4R)-1-((S)-2-Acetamidopropanethioyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl) benzyl)pyrrolidine-2-carboxamide (ligand 3)
分子名称: (2~{S},4~{R})-1-[(2~{S})-2-acetamidopropanethioyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ...
著者Soares, P, Lucas, X, Ciulli, A.
登録日2018-01-31
公開日2018-04-11
最終更新日2018-06-20
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献Thioamide substitution to probe the hydroxyproline recognition of VHL ligands.
Bioorg. Med. Chem., 26, 2018
5VDQ
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Human cyclic GMP-AMP synthase (cGAS) in complex with 2',5'-GpAp
分子名称: 2',5'-GpAp, Cyclic GMP-AMP synthase, ZINC ION
著者Byrnes, L.J, Hall, J.D.
登録日2017-04-03
公開日2017-09-27
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (3.246 Å)
主引用文献The catalytic mechanism of cyclic GMP-AMP synthase (cGAS) and implications for innate immunity and inhibition.
Protein Sci., 26, 2017
6Q4P
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BU of 6q4p by Molmil
Fusidic acid bound AcrB_N298A
分子名称: (2S)-3-hydroxypropane-1,2-diyl didecanoate, 2-{2-[2-2-(METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, CHLORIDE ION, ...
著者Tam, H.K, Pos, K.M.
登録日2018-12-06
公開日2019-11-13
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Binding and Transport of Carboxylated Drugs by the Multidrug Transporter AcrB.
J.Mol.Biol., 432, 2020
8AU9
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BU of 8au9 by Molmil
Xenobiotic reductase A from Pseudomonas putida in complex with 2-methoxyethyl (Z)-2-(hydroxyimino)-3-oxobutanoate
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 2-methoxyethyl (2~{Z})-2-hydroxyimino-3-oxidanylidene-butanoate, DI(HYDROXYETHYL)ETHER, ...
著者Polidori, N, Gruber, K.
登録日2022-08-25
公開日2023-03-01
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Mechanistic Insights into the Ene-Reductase-Catalyzed Promiscuous Reduction of Oximes to Amines.
Acs Catalysis, 13, 2023
6JPW
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Crystal structure of Zika NS2B-NS3 protease with compound 1C
分子名称: NS3 protease, SER-C0F-GLY-LYS-ARG-LYS, Serine protease subunit NS2B
著者Quek, J.P.
登録日2019-03-28
公開日2019-06-26
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.951 Å)
主引用文献Biocompatible Macrocyclization between Cysteine and 2-Cyanopyridine Generates Stable Peptide Inhibitors.
Org.Lett., 21, 2019
6FXF
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Crystal structure of the SAM domain of murine SLy1
分子名称: SAM and SH3 domain-containing protein 3
著者Kukuk, L.K, Granzin, J, Batra-Safferling, R, Koenig, B.W.
登録日2018-03-09
公開日2019-01-30
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Structure of the SLy1 SAM homodimer reveals a new interface for SAM domain self-association.
Sci Rep, 9, 2019
6Q58
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BU of 6q58 by Molmil
Copper loading to a cytosolic copper storage protein from Streptomyces lividans (five coppers)
分子名称: COPPER (I) ION, Cytosolic copper storage protein
著者Straw, M.L, Hough, M.A, Worrall, J.A.R.
登録日2018-12-07
公開日2019-07-10
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献A Histidine Residue and a Tetranuclear Cuprous-thiolate Cluster Dominate the Copper Loading Landscape of a Copper Storage Protein from Streptomyces lividans.
Chemistry, 25, 2019
8AUB
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BU of 8aub by Molmil
12-oxophytodienoate reductase 3 (OPR3) from Solanum lycopersicum in complex with ethyl (Z)-2-(hydroxyimino)-3-oxopentanoate
分子名称: 12-oxophytodienoate reductase 3, DI(HYDROXYETHYL)ETHER, FLAVIN MONONUCLEOTIDE, ...
著者Polidori, N, Gruber, K.
登録日2022-08-25
公開日2023-03-01
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.62 Å)
主引用文献Mechanistic Insights into the Ene-Reductase-Catalyzed Promiscuous Reduction of Oximes to Amines.
Acs Catalysis, 13, 2023
5HBR
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BU of 5hbr by Molmil
Ca. Korarchaeum cryptofilum dinucleotide forming Acetyl-coenzyme A synthetase 1 in complex with phosphate and coenzyme A
分子名称: COENZYME A, MAGNESIUM ION, PHOSPHATE ION, ...
著者Weisse, R.H.-J, Scheidig, A.J.
登録日2016-01-02
公開日2016-01-27
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.995 Å)
主引用文献Structure of NDP-forming Acetyl-CoA synthetase ACD1 reveals a large rearrangement for phosphoryl transfer.
Proc.Natl.Acad.Sci.USA, 113, 2016
6Q5J
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BU of 6q5j by Molmil
Crystal structure of a CC-Hex mutant that forms a parallel six-helix coiled coil CC-Hex*-L24E
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CC-Hex*-L24E
著者Rhys, G.G, Wood, C.W, Beesley, J.L, Brady, R.L, Woolfson, D.N.
登録日2018-12-09
公開日2019-05-22
最終更新日2019-06-19
実験手法X-RAY DIFFRACTION (1.69 Å)
主引用文献Navigating the Structural Landscape of De Novo alpha-Helical Bundles.
J.Am.Chem.Soc., 141, 2019
8SIP
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BU of 8sip by Molmil
Structure of a mouse IgG antibody fragment that binds Inosine, an RNA modification
分子名称: INOSINE, Inosine binding IgG Fab, heavy chain, ...
著者Aoki, S.T.
登録日2023-04-16
公開日2024-02-07
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献Structure of a mouse IgG antibody fragment that binds Inosine, an RNA modification
To Be Published
6QB9
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BU of 6qb9 by Molmil
Structure of an anti-Mcl1 scFv
分子名称: L(+)-TARTARIC ACID, scFv55
著者Hargreaves, D.
登録日2018-12-20
公開日2019-11-06
最終更新日2019-11-13
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Antibody fragments structurally enable a drug-discovery campaign on the cancer target Mcl-1.
Acta Crystallogr D Struct Biol, 75, 2019
8SUD
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BU of 8sud by Molmil
JC Polyomavirus LTA NLS bound to importin alpha 2
分子名称: Importin subunit alpha-1, Large T antigen
著者Cross, E.M, Forwood, J.K, Alvisi, G.
登録日2023-05-12
公開日2024-02-07
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献A functional and structural comparative analysis of large tumor antigens reveals evolution of different importin alpha-dependent nuclear localization signals.
Protein Sci., 33, 2024
6CCG
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BU of 6ccg by Molmil
Crystal structure MBD3 MBD domain in complex with methylated CpG DNA
分子名称: DNA, Methyl-CpG-binding domain protein 3, UNKNOWN ATOM OR ION
著者Liu, K, Tempel, W, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC)
登録日2018-02-07
公開日2018-05-09
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structural analyses reveal that MBD3 is a methylated CG binder.
Febs J., 286, 2019
8AUQ
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BU of 8auq by Molmil
OPR3 Y370F variant in complex with ethyl (Z)-2-(hydroxyimino)-3-oxopentanoate
分子名称: 12-oxophytodienoate reductase 3, DI(HYDROXYETHYL)ETHER, FLAVIN MONONUCLEOTIDE, ...
著者Polidori, N, Gruber, K.
登録日2022-08-25
公開日2023-03-01
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.42 Å)
主引用文献Mechanistic Insights into the Ene-Reductase-Catalyzed Promiscuous Reduction of Oximes to Amines.
Acs Catalysis, 13, 2023
5VVL
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BU of 5vvl by Molmil
Cas1-Cas2 bound to full-site mimic with Ni
分子名称: CRISPR-associated endonuclease Cas1, CRISPR-associated endoribonuclease Cas2, DNA (11-MER), ...
著者Wright, A.V, Knott, G.J, Doxzen, K.D, Doudna, J.A.
登録日2017-05-19
公開日2017-08-02
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (3.31 Å)
主引用文献Structures of the CRISPR genome integration complex.
Science, 357, 2017
6Q5M
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BU of 6q5m by Molmil
Crystal structure of a CC-Hex mutant that forms an antiparallel four-helix coiled coil CC-Hex*-L24Dab
分子名称: CC-Hex*-L24Dab, SODIUM ION
著者Wood, C.W, Beesley, J.L, Rhys, G.G, Brady, R.L, Woolfson, D.N.
登録日2018-12-09
公開日2019-05-22
最終更新日2019-06-19
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Navigating the Structural Landscape of De Novo alpha-Helical Bundles.
J.Am.Chem.Soc., 141, 2019
6FNI
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BU of 6fni by Molmil
Crystal Structure of Ephrin B4 (EphB4) Receptor Protein Kinase with NVP-BHG712
分子名称: 4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide, Ephrin type-B receptor 4
著者Kudlinzki, D, Troester, A, Witt, K, Linhard, V.L, Saxena, K, Schwalbe, H.
登録日2018-02-04
公開日2018-08-08
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.468 Å)
主引用文献NVP-BHG712: Effects of Regioisomers on the Affinity and Selectivity toward the EPHrin Family.
ChemMedChem, 13, 2018
7QS8
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BU of 7qs8 by Molmil
Structural insight into the Scribble PDZ domains interaction with the oncogenic Human T-cell lymphotrophic virus-1 (HTLV-1) Tax1
分子名称: Protein Tax-1, Protein scribble homolog
著者Javorsky, A, Soares da Costa, T.P, Mackie, E.R, Humbert, P.O, Kvansakul, M.
登録日2022-01-13
公開日2022-09-07
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Structural insight into the Scribble PDZ domains interaction with the oncogenic Human T-cell lymphotrophic virus-1 (HTLV-1) Tax1 PBM.
Febs J., 290, 2023
8RV4
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BU of 8rv4 by Molmil
SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 2
分子名称: 2'-O-methyltransferase nsp16, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-2-phenyl-benzoic acid, ...
著者Kalnins, G.
登録日2024-01-31
公開日2024-02-14
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 2
To Be Published
6JK7
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Crystal structure of SpaE basal pilin from Lactobacillus rhamnosus GG - Trigonal form
分子名称: Pilus assembly protein
著者Megta, A.K, Mishra, A.K, Palva, A, von Ossowski, I, Krishnan, V.
登録日2019-02-27
公開日2019-06-26
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (3.204 Å)
主引用文献Crystal structure of basal pilin SpaE reveals the molecular basis of its incorporation in the lactobacillar SpaFED pilus.
J.Struct.Biol., 207, 2019
8AGG
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BU of 8agg by Molmil
Structure of the Legionella phosphocholine hydrolase Lem3
分子名称: MAGNESIUM ION, Phosphocholine hydrolase Lem3
著者Kaspers, M.S, Itzen, A, Pogenberg, V.
登録日2022-07-20
公開日2023-04-12
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (3.6 Å)
主引用文献Dephosphocholination by Legionella effector Lem3 functions through remodelling of the switch II region of Rab1b.
Nat Commun, 14, 2023

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