9JKD
 
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6J5L
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8BI5
 | | Crystal structure of human Choline Kinase A in complex with UNC0737 | | Descriptor: | 1,2-ETHANEDIOL, 2-cyclohexyl-6-methoxy-~{N}-methyl-~{N}-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine, CHLORIDE ION, ... | | Authors: | Diaz-Saez, L, Ward, J, Kennedy, E, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Huber, K, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-11-01 | | Release date: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structure of human Choline Kinase A in complex with UNC0737
To Be Published
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8BI6
 | | Crystal structure of human Choline Kinase A in complex with UNC0638 | | Descriptor: | 1,2-ETHANEDIOL, 2-cyclohexyl-6-methoxy-N-[1-(1-methylethyl)piperidin-4-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine, CHLORIDE ION, ... | | Authors: | Diaz-Saez, L, Ward, J, Kennedy, E, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Huber, K, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-11-01 | | Release date: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure of human Choline Kinase A in complex with UNC0638
To Be Published
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4Z4J
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6G22
 | | Crystal structure of human mitochondrial 5'(3')-deoxyribonucleotidase in complex with the inhibitor PB-PEU | | Descriptor: | 1-{2-deoxy-3,5-O-[phenyl(phosphono)methylidene]-beta-D-threo-pentofuranosyl}-5-[(E)-2-phosphonoethenyl]pyrimidine-2,4(1H,3H)-dione, 5'(3')-deoxyribonucleotidase, mitochondrial, ... | | Authors: | Pachl, P, Rezacova, P, Brynda, J. | | Deposit date: | 2018-03-22 | | Release date: | 2018-07-11 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-based optimization of bisphosphonate nucleoside inhibitors of human 5'(3')-deoxyribonucleotidases
Eur.J.Org.Chem., 2018
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7RY7
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6U6O
 | | Crystal structure of a vaccine-elicited anti-HIV-1 rhesus macaque antibody DH846 | | Descriptor: | DH846 Fab heavy chain, DH846 Fab light chain | | Authors: | Chen, W.-H, Choe, M, Saunders, K.O, Joyce, M.G. | | Deposit date: | 2019-08-30 | | Release date: | 2021-03-24 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.806 Å) | | Cite: | Structural and genetic convergence of HIV-1 neutralizing antibodies in vaccinated non-human primates.
Plos Pathog., 17, 2021
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8VPR
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6G26
 | | The crystal structure of the Burkholderia pseudomallei HicAB complex | | Descriptor: | 1,2-ETHANEDIOL, HicA, HicB, ... | | Authors: | Winter, A.J, Isupov, M.N, Williams, C, Crump, M.P. | | Deposit date: | 2018-03-22 | | Release date: | 2018-10-31 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | The molecular basis of protein toxin HicA-dependent binding of the protein antitoxin HicB to DNA.
J. Biol. Chem., 293, 2018
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8PKL
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5NW9
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7RXV
 | | Human Methionine Adenosyltransferase 2A bound to Methylthioadenosine, Malonate (MLA) and MgF3 | | Descriptor: | 5'-DEOXY-5'-METHYLTHIOADENOSINE, ALANINE, GLYCEROL, ... | | Authors: | Fedorov, E, Niland, C.N, Schramm, V.L, Ghosh, A. | | Deposit date: | 2021-08-23 | | Release date: | 2021-11-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.07 Å) | | Cite: | Mechanism of Triphosphate Hydrolysis by Human MAT2A at 1.07 angstrom Resolution.
J.Am.Chem.Soc., 143, 2021
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9G1T
 | | Human LTC4 synthase in complex with compound 5 | | Descriptor: | 1-(4-chloranyl-3-fluoranyl-phenyl)-9-[(~{E})-3-phenylprop-2-enoyl]-1,9-diazaspiro[5.5]undecan-2-one, Leukotriene C4 synthase, PALMITIC ACID, ... | | Authors: | Srinivas, H. | | Deposit date: | 2024-07-10 | | Release date: | 2025-02-26 | | Last modified: | 2025-03-05 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Discovery of GJG057, a Potent and Highly Selective Inhibitor of Leukotriene C4 Synthase.
J.Med.Chem., 68, 2025
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9CBH
 | | Crystal Structure of Danio rerio Histone Deacetylase 10 in Complex with p-Aminomethyl Phenylthioketone | | Descriptor: | 1-[4-(aminomethyl)phenyl]-2-sulfanylethan-1-one, PHOSPHATE ION, POTASSIUM ION, ... | | Authors: | Goulart Stollmaier, J, Christianson, D.W. | | Deposit date: | 2024-06-19 | | Release date: | 2024-09-11 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Design, Synthesis, and Structural Evaluation of Acetylated Phenylthioketone Inhibitors of HDAC10.
Acs Med.Chem.Lett., 15, 2024
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9BS3
 | | Wild type DNA Ligase 1 with 5'-rG:C | | Descriptor: | ADENOSINE MONOPHOSPHATE, DNA (5'-D(*GP*CP*TP*GP*AP*TP*GP*CP*GP*TP*G)-3'), DNA (5'-D(P*GP*TP*CP*CP*GP*AP*CP*CP*AP*CP*GP*CP*AP*TP*CP*AP*GP*C)-3'), ... | | Authors: | KanalElamparithi, B, Caglayan, M. | | Deposit date: | 2024-05-12 | | Release date: | 2024-09-25 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | Structures of LIG1 uncover the mechanism of sugar discrimination against 5'-RNA-DNA junctions during ribonucleotide excision repair.
J.Biol.Chem., 300, 2024
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5JZJ
 | | Crystal structure of DCLK1-KD in complex with AMPPN | | Descriptor: | AMP PHOSPHORAMIDATE, MAGNESIUM ION, SULFATE ION, ... | | Authors: | Patel, O, Lucet, I. | | Deposit date: | 2016-05-17 | | Release date: | 2016-08-24 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Biochemical and Structural Insights into Doublecortin-like Kinase Domain 1.
Structure, 24, 2016
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9G14
 | | Human LTC4 synthase in complex with compound 2 | | Descriptor: | 1-(phenylmethyl)-9-quinoxalin-2-yl-1,9-diazaspiro[5.5]undecan-2-one, DODECYL-BETA-D-MALTOSIDE, GLUTATHIONE, ... | | Authors: | Srinivas, H. | | Deposit date: | 2024-07-09 | | Release date: | 2025-02-26 | | Last modified: | 2025-03-05 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Discovery of GJG057, a Potent and Highly Selective Inhibitor of Leukotriene C4 Synthase.
J.Med.Chem., 68, 2025
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8APH
 | | rotational state 2c of the Trypanosoma brucei mitochondrial ATP synthase dimer | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, 2-{[(4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranosyl)oxy]methyl}-4-{[(3beta,9beta,14beta,17beta,25R)-spirost-5-en-3-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranoside, ... | | Authors: | Muehleip, A, Gahura, O, Zikova, A, Amunts, A. | | Deposit date: | 2022-08-09 | | Release date: | 2022-10-26 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | An ancestral interaction module promotes oligomerization in divergent mitochondrial ATP synthases.
Nat Commun, 13, 2022
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6X9I
 | | Human DNMT1(729-1600) Bound to Zebularine-Containing 12mer dsDNA | | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*GP*AP*GP*GP*CP*(5CM)P*GP*CP*CP*TP*GP*C)-3'), DNA (5'-D(*GP*CP*AP*GP*G)-R(P*(PYO))-D(P*GP*GP*CP*CP*TP*C)-3'), ... | | Authors: | Pathuri, S, Horton, J.R, Cheng, X. | | Deposit date: | 2020-06-02 | | Release date: | 2021-07-07 | | Last modified: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of a first-in-class reversible DNMT1-selective inhibitor with improved tolerability and efficacy in acute myeloid leukemia.
Nat Cancer, 2, 2021
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8APJ
 | | rotational state 2d of Trypanosoma brucei mitochondrial ATP synthase | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, 2-{[(4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranosyl)oxy]methyl}-4-{[(3beta,9beta,14beta,17beta,25R)-spirost-5-en-3-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranoside, ... | | Authors: | Muehleip, A, Gahura, O, Zikova, A, Amunts, A. | | Deposit date: | 2022-08-09 | | Release date: | 2022-10-26 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | An ancestral interaction module promotes oligomerization in divergent mitochondrial ATP synthases.
Nat Commun, 13, 2022
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8APG
 | | rotational state 2b of the Trypanosoma brucei mitochondrial ATP synthase dimer | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, 2-{[(4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranosyl)oxy]methyl}-4-{[(3beta,9beta,14beta,17beta,25R)-spirost-5-en-3-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranoside, ... | | Authors: | Muehleip, A, Gahura, O, Zikova, A, Amunts, A. | | Deposit date: | 2022-08-09 | | Release date: | 2022-10-26 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | An ancestral interaction module promotes oligomerization in divergent mitochondrial ATP synthases.
Nat Commun, 13, 2022
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5IS8
 | | Crystal structure of mouse CARM1 in complex with inhibitor SA0271 | | Descriptor: | 1,2-ETHANEDIOL, 5'-{[(3S)-3-amino-3-carboxypropyl](2-chloroethyl)amino}-5'-deoxyadenosine, Histone-arginine methyltransferase CARM1, ... | | Authors: | Cura, V, Marechal, N, Mailliot, J, Troffer-Charlier, N, Hassenboehler, P, Wurtz, J.M, Bonnefond, L, Cavarelli, J. | | Deposit date: | 2016-03-15 | | Release date: | 2017-03-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.709 Å) | | Cite: | Crystal structure of mouse CARM1 in complex with inhibitor SA0271
To Be Published
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8APA
 | | rotational state 1a of the Trypanosoma brucei mitochondrial ATP synthase dimer | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, 2-{[(4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranosyl)oxy]methyl}-4-{[(3beta,9beta,14beta,17beta,25R)-spirost-5-en-3-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranoside, ... | | Authors: | Muehleip, A, Gahura, O, Zikova, A, Amunts, A. | | Deposit date: | 2022-08-09 | | Release date: | 2022-10-26 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | An ancestral interaction module promotes oligomerization in divergent mitochondrial ATP synthases.
Nat Commun, 13, 2022
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8APE
 | | rotational state 1e of the Trypanosoma brucei mitochondrial ATP synthase dimer | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, 2-{[(4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranosyl)oxy]methyl}-4-{[(3beta,9beta,14beta,17beta,25R)-spirost-5-en-3-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranoside, ... | | Authors: | Muehleip, A, Gahura, O, Zikova, A, Amunts, A. | | Deposit date: | 2022-08-09 | | Release date: | 2022-10-26 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | An ancestral interaction module promotes oligomerization in divergent mitochondrial ATP synthases.
Nat Commun, 13, 2022
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