6GRA
 
 | | Human AURKA bound to BRD-7880 | | Descriptor: | 1-[(2~{R},3~{S})-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-3-methyl-6-oxidanylidene-5-[(2~{S})-1-oxidanylpropan-2-yl]-3,4-dihydro-2~{H}-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea, Aurora kinase A | | Authors: | Abdul Azeez, K.R, Sorrell, F.J, von Delft, F, Bountra, C, Knapp, S, Edwards, A.M, Arrowsmith, C, Elkins, J.M. | | Deposit date: | 2018-06-10 | | Release date: | 2019-05-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Aurora kinase A bound to BRD-7880
To Be Published
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6H0G
 | | Structure of the DDB1-CRBN-pomalidomide complex bound to ZNF692(ZF4) | | Descriptor: | DNA damage-binding protein 1,DNA damage-binding protein 1,DNA damage-binding protein 1,DDB1 (DNA damage binding protein 1),DNA damage-binding protein 1,DNA damage-binding protein 1,DNA damage-binding protein 1, Protein cereblon, S-Pomalidomide, ... | | Authors: | Bunker, R.D, Petzold, G, Thoma, N.H. | | Deposit date: | 2018-07-09 | | Release date: | 2018-11-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (4.25 Å) | | Cite: | Defining the human C2H2 zinc finger degrome targeted by thalidomide analogs through CRBN.
Science, 362, 2018
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6GHK
 | | Human PARP1 (ARTD1) - Catalytic domain in complex with inhibitor ME0527 | | Descriptor: | Poly [ADP-ribose] polymerase 1, SULFATE ION, ~{N}-[(1~{R})-1-(4-imidazol-1-ylphenyl)ethyl]-3-(4-oxidanylidene-1~{H}-quinazolin-2-yl)propanamide | | Authors: | Karlberg, T, Thorsell, A.G, Lindgren, A.E.G, Moche, M, Brock, J, Ekblad, T, Spjut, S, Elofsson, M, Schuler, H. | | Deposit date: | 2018-05-08 | | Release date: | 2019-05-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Human PARP1 (ARTD1) - Catalytic domain in complex with inhibitor ME0527
To Be Published
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6GJR
 | | Cyclophilin A complexed with tri-vector ligand 9. | | Descriptor: | Peptidyl-prolyl cis-trans isomerase A, ethyl 2-[[(4-aminophenyl)methyl-[(2-methyl-1,2,3,4-tetrazol-5-yl)methyl]carbamoyl]amino]ethanoate | | Authors: | Georgiou, C, De Simone, A, Walkinshaw, M.D, Michel, J. | | Deposit date: | 2018-05-16 | | Release date: | 2018-11-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | A computationally designed binding mode flip leads to a novel class of potent tri-vector cyclophilin inhibitors.
Chem Sci, 10, 2019
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6GJY
 | | Cyclophilin A complexed with tri-vector ligand 5. | | Descriptor: | Peptidyl-prolyl cis-trans isomerase A, ethyl 2-[[(4-aminophenyl)methyl-prop-2-ynyl-carbamoyl]amino]ethanoate | | Authors: | Georgiou, C, De Simone, A, Walkinshaw, M.D, Michel, J. | | Deposit date: | 2018-05-17 | | Release date: | 2018-11-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | A computationally designed binding mode flip leads to a novel class of potent tri-vector cyclophilin inhibitors.
Chem Sci, 10, 2019
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6GIS
 | | Structural basis of human clamp sliding on DNA | | Descriptor: | DNA (5'-D(P*AP*TP*AP*CP*GP*AP*TP*GP*GP*G)-3'), DNA (5'-D(P*CP*CP*CP*AP*TP*CP*GP*TP*AP*T)-3'), Proliferating cell nuclear antigen | | Authors: | De March, M, Merino, N, Barrera-Vilarmau, S, Crehuet, R, Onesti, S, Blanco, F.J, De Biasio, A. | | Deposit date: | 2018-05-15 | | Release date: | 2018-05-30 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.82 Å) | | Cite: | Structural basis of human PCNA sliding on DNA.
Nat Commun, 8, 2017
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6GJP
 | | Cyclophilin A complexed with tri-vector ligand 7. | | Descriptor: | Peptidyl-prolyl cis-trans isomerase A, ethyl 2-[[(4-aminophenyl)methyl-(cyclopropylmethyl)carbamoyl]amino]ethanoate | | Authors: | Georgiou, C, De Simone, A, Walkinshaw, M.D, Michel, J. | | Deposit date: | 2018-05-16 | | Release date: | 2018-11-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | A computationally designed binding mode flip leads to a novel class of potent tri-vector cyclophilin inhibitors.
Chem Sci, 10, 2019
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4Z7Z
 | | Structure of the enzyme-product complex resulting from TDG action on a GT mismatch in the presence of excess base | | Descriptor: | 1,2-ETHANEDIOL, ACETIC ACID, DNA (28-MER), ... | | Authors: | Pozharski, E, Malik, S.S, Drohat, A.C. | | Deposit date: | 2015-04-08 | | Release date: | 2015-09-16 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Thymine DNA glycosylase exhibits negligible affinity for nucleobases that it removes from DNA.
Nucleic Acids Res., 43, 2015
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4Z96
 | | Crystal structure of DNMT1 in complex with USP7 | | Descriptor: | DNA (cytosine-5)-methyltransferase 1, Ubiquitin carboxyl-terminal hydrolase 7 | | Authors: | Zhang, Z.M, Song, J. | | Deposit date: | 2015-04-09 | | Release date: | 2016-10-12 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Crystal structure of DNMT1 in complex with USP7
To Be Published
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4ZA0
 | | Structure of Human Enolase 2 in complex with Phosphonoacetohydroxamate | | Descriptor: | Gamma-enolase, MAGNESIUM ION, PHOSPHONOACETOHYDROXAMIC ACID | | Authors: | Leonard, P.G, Maxwell, D, Czako, B, Muller, F.L. | | Deposit date: | 2015-04-13 | | Release date: | 2016-04-13 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | SF2312 is a natural phosphonate inhibitor of enolase.
Nat.Chem.Biol., 12, 2016
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4Z49
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8ONS
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4Z7B
 | | Structure of the enzyme-product complex resulting from TDG action on a GfC mismatch | | Descriptor: | 1,2-ETHANEDIOL, ACETIC ACID, DNA (28-MER), ... | | Authors: | Pozharski, E, Malik, S.S, Drohat, A.C. | | Deposit date: | 2015-04-07 | | Release date: | 2015-09-16 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Thymine DNA glycosylase exhibits negligible affinity for nucleobases that it removes from DNA.
Nucleic Acids Res., 43, 2015
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4ZC9
 | | Crystal Structure of the BRD4a/DB-2-190 complex | | Descriptor: | 2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-(4-{[({2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}oxy)acetyl]amino}butyl)acetamide, Bromodomain-containing protein 4 | | Authors: | Seo, H.-S, DeAngelo, S, Bradner, J.E. | | Deposit date: | 2015-04-15 | | Release date: | 2015-11-18 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (0.99 Å) | | Cite: | DRUG DEVELOPMENT. Phthalimide conjugation as a strategy for in vivo target protein degradation.
Science, 348, 2015
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8K8D
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4ZTD
 | | Crystal Structure of Human PCNA in complex with a TRAIP peptide | | Descriptor: | ALA-GLY-ALA-GLY-ALA, ALA-PHE-GLN-ALA-LYS-LEU-ASP-THR-PHE-LEU-TRP-SER, Proliferating cell nuclear antigen | | Authors: | Montoya, G, Mortuza, G.B, Blanco, F.J, Ibanez de Opakua, A. | | Deposit date: | 2015-05-14 | | Release date: | 2015-12-16 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.199 Å) | | Cite: | TRAIP is a PCNA-binding ubiquitin ligase that protects genome stability after replication stress.
J.Cell Biol., 212, 2016
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4ZW1
 | | Crystal structure of hBRD4 in complex with BL-BI06 reveals a novel synthesized inhibitor that induces Beclin1-independent/ATG5-dependent autophagic cell death in breast cancer | | Descriptor: | 1,2-ETHANEDIOL, 2-(4-hydroxy-3,5-dimethylphenyl)-7-methyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one, Bromodomain-containing protein 4 | | Authors: | Liu, B, Zhang, S, Guo, M, Tian, M. | | Deposit date: | 2015-05-19 | | Release date: | 2016-06-22 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Crystal structure of hBRD4 in complex with BL-BI06 reveals a novel synthesized inhibitor that induces Beclin1-independent/ATG5-dependent autophagic cell death in breast cancer
To Be Published
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5A3W
 | | Crystal structure of human PLU-1 (JARID1B) in complex with Pyridine-2, 6-dicarboxylic Acid (PDCA) | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, LYSINE-SPECIFIC DEMETHYLASE 5B, ... | | Authors: | Srikannathasan, V, Johansson, C, Gileadi, C, Kopec, J, Strain-Damerell, C, Kupinska, K, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Oppermann, U. | | Deposit date: | 2015-06-03 | | Release date: | 2015-06-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural Analysis of Human Kdm5B Guides Histone Demethylase Inhibitor Development.
Nat.Chem.Biol., 12, 2016
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5A3N
 | | Crystal structure of human PLU-1 (JARID1B) in complex with KDOAM25a | | Descriptor: | 1,2-ETHANEDIOL, 2-[[[2-[2-(dimethylamino)ethyl-ethyl-amino]-2-oxidanylidene-ethyl]amino]methyl]pyridine-4-carboxamide, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Srikannathasan, V, Johansson, C, Gileadi, C, Nuzzi, A, Ruda, G.F, Kopec, J, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Brennan, P, Oppermann, U. | | Deposit date: | 2015-06-02 | | Release date: | 2015-07-08 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Potent and Selective KDM5 Inhibitor Stops Cellular Demethylation of H3K4me3 at Transcription Start Sites and Proliferation of MM1S Myeloma Cells.
Cell Chem Biol, 24, 2017
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4ZZZ
 | | Structure of human PARP1 catalytic domain bound to an isoindolinone inhibitor | | Descriptor: | 2-(3-methoxypropyl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide, GLYCEROL, POLY [ADP-RIBOSE] POLYMERASE 1, ... | | Authors: | Casale, E, Fasolini, M, Papeo, G, Posteri, H, Borghi, D, Busel, A.A, Caprera, F, Ciomei, M, Cirla, A, Corti, E, DAnello, M, Fasolini, M, Felder, E.R, Forte, B, Galvani, A, Isacchi, A, Khvat, A, Krasavin, M.Y, Lupi, R, Orsini, P, Perego, R, Pesenti, E, Pezzetta, D, Rainoldi, S, RiccardiSirtori, F, Scolaro, A, Sola, F, Zuccotto, F, Donati, D, Montagnoli, A. | | Deposit date: | 2015-04-15 | | Release date: | 2015-08-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of 2-[1-(4,4-Difluorocyclohexyl)Piperidin-4-Yl]-6-Fluoro-3-Oxo-2,3-Dihydro-1H-Isoindole-4-Carboxamide (Nms-P118): A Potent, Orally Available and Highly Selective Parp- 1 Inhibitor for Cancer Therapy.
J.Med.Chem., 58, 2015
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5BT4
 | | Crystal structure of BRD4 first bromodomain in complex with SGC-CBP30 chemical probe | | Descriptor: | 1,2-ETHANEDIOL, 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(morpholin-4-yl)propyl]-1H-benzimidazole, Bromodomain-containing protein 4 | | Authors: | Tallant, C, Hay, D, Krojer, T, Nunez-Alonso, G, Picaud, S, Newman, J.A, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Brennan, P.E, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-06-02 | | Release date: | 2015-07-01 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Crystal structure of BRD4 first bromodomain in complex with a 3,5-dimethylisoxazol ligand
To Be Published
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8P4F
 | | Structural insights into human co-transcriptional capping - structure 6 | | Descriptor: | 7N-METHYL-8-HYDROGUANOSINE-5'-TRIPHOSPHATE, Cap-specific mRNA (nucleoside-2'-O-)-methyltransferase 1, DNA (38-MER), ... | | Authors: | Garg, G, Dienemann, C, Farnung, L, Schwarz, J, Linden, A, Urlaub, H, Cramer, P. | | Deposit date: | 2023-05-20 | | Release date: | 2023-07-19 | | Method: | ELECTRON MICROSCOPY (4 Å) | | Cite: | Structural insights into human co-transcriptional capping.
Mol.Cell, 2023
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5BSK
 | | Human HGPRT in complex with (S)-HPEPG, an acyclic nucleoside phosphonate | | Descriptor: | (2-{[(2S)-1-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3-hydroxypropan-2-yl]oxy}ethyl)phosphonic acid, Hypoxanthine-guanine phosphoribosyltransferase, MAGNESIUM ION | | Authors: | Keough, D.T, Guddat, L.W, Kaiser, M.M, Hockova, D, Wang, T.-H, Janeba, Z. | | Deposit date: | 2015-06-02 | | Release date: | 2015-09-23 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Synthesis and Evaluation of Novel Acyclic Nucleoside Phosphonates as Inhibitors of Plasmodium falciparum and Human 6-Oxopurine Phosphoribosyltransferases.
Chemmedchem, 10, 2015
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8PPL
 | | MERS-CoV Nsp1 bound to the human 43S pre-initiation complex | | Descriptor: | 18S rRNA, 40S ribosomal protein S10, 40S ribosomal protein S11, ... | | Authors: | Schubert, K, Karousis, E.D, Ban, I, Lapointe, C.P, Leibundgut, M, Baeumlin, E, Kummerant, E, Scaiola, A, Schoenhut, T, Ziegelmueller, J, Puglisi, J.D, Muehlemann, O, Ban, N. | | Deposit date: | 2023-07-07 | | Release date: | 2023-10-18 | | Last modified: | 2024-04-24 | | Method: | ELECTRON MICROSCOPY (2.65 Å) | | Cite: | Universal features of Nsp1-mediated translational shutdown by coronaviruses.
Mol.Cell, 83, 2023
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5BRN
 | | Human HGPRT in complex with (S)-HPEPHx, an acyclic nucleoside phosphonate | | Descriptor: | (2-{[(2S)-1-hydroxy-3-(6-oxo-1,6-dihydro-9H-purin-9-yl)propan-2-yl]oxy}ethyl)phosphonic acid, Hypoxanthine-guanine phosphoribosyltransferase, MAGNESIUM ION | | Authors: | Keough, D.T, Guddat, L.W, Kaiser, M.M, Hockova, D, Wang, T.-H, Janeba, Z. | | Deposit date: | 2015-05-31 | | Release date: | 2015-10-14 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Synthesis and Evaluation of Novel Acyclic Nucleoside Phosphonates as Inhibitors of Plasmodium falciparum and Human 6-Oxopurine Phosphoribosyltransferases.
Chemmedchem, 10, 2015
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