6T1L
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![BU of 6t1l by Molmil](/molmil-images/mine/6t1l) | Crystal structure of MLLT1 (ENL) YEATS domain in complexed with piperazine-urea derivative 3 | Descriptor: | 1,2-ETHANEDIOL, Protein ENL, ~{N}-[[4-(diethylaminomethyl)phenyl]methyl]-4-pyrimidin-2-yl-piperazine-1-carboxamide | Authors: | Chaikuad, A, Heidenreich, D, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Fedorov, O, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2019-10-04 | Release date: | 2019-11-06 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural Insights into Interaction Mechanisms of Alternative Piperazine-urea YEATS Domain Binders in MLLT1. Acs Med.Chem.Lett., 10, 2019
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5B8D
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![BU of 5b8d by Molmil](/molmil-images/mine/5b8d) | Crystal structure of a low occupancy fragment candidate (N-(4-Methyl-1,3-thiazol-2-yl)propanamide) bound adjacent to the ubiquitin binding pocket of the HDAC6 zinc-finger domain | Descriptor: | FORMIC ACID, Histone deacetylase 6, SODIUM ION, ... | Authors: | Harding, R.J, Tempel, W, Collins, P, Pearce, N, Brandao-Neto, J, Douangamath, A, Ravichandran, M, Schapira, M, Bountra, C, Edwards, A.M, von Delft, F, Santhakumar, V, Arrowsmith, C.M, Structural Genomics Consortium (SGC) | Deposit date: | 2016-06-14 | Release date: | 2016-07-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Small Molecule Antagonists of the Interaction between the Histone Deacetylase 6 Zinc-Finger Domain and Ubiquitin. J. Med. Chem., 60, 2017
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6T1I
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![BU of 6t1i by Molmil](/molmil-images/mine/6t1i) | Crystal structure of MLLT1 (ENL) YEATS domain in complexed with piperazine-urea derivative 1 | Descriptor: | 1,2-ETHANEDIOL, 4-(4-ethanoylphenyl)-~{N}-[(6-methoxypyridin-3-yl)methyl]piperazine-1-carboxamide, Protein ENL | Authors: | Chaikuad, A, Heidenreich, D, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Fedorov, O, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2019-10-04 | Release date: | 2019-11-06 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural Insights into Interaction Mechanisms of Alternative Piperazine-urea YEATS Domain Binders in MLLT1. Acs Med.Chem.Lett., 10, 2019
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6T1O
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![BU of 6t1o by Molmil](/molmil-images/mine/6t1o) | Crystal structure of MLLT1 (ENL) YEATS domain in complexed with benzimidazole-amide derivative 6 | Descriptor: | 1,2-ETHANEDIOL, 4-iodanyl-~{N}-[2-(piperidin-1-ylmethyl)-3~{H}-benzimidazol-5-yl]benzamide, Protein ENL | Authors: | Chaikuad, A, Heidenreich, D, Moustakim, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Fedorov, O, Brennan, P.E, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2019-10-04 | Release date: | 2019-11-06 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural Insights into Interaction Mechanisms of Alternative Piperazine-urea YEATS Domain Binders in MLLT1. Acs Med.Chem.Lett., 10, 2019
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6T6B
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![BU of 6t6b by Molmil](/molmil-images/mine/6t6b) | Crystal structure of PPARgamma in complex with compound 16 (MF27) | Descriptor: | (2~{R})-2-[[6-[(2,4-dichlorophenyl)sulfonylamino]-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid, Peroxisome proliferator-activated receptor gamma | Authors: | Chaikuad, A, Ni, X, Hanke, T, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2019-10-18 | Release date: | 2019-12-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | A Selective Modulator of Peroxisome Proliferator-Activated Receptor gamma with an Unprecedented Binding Mode. J.Med.Chem., 63, 2020
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6T1N
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![BU of 6t1n by Molmil](/molmil-images/mine/6t1n) | Crystal structure of MLLT1 (ENL) YEATS domain in complexed with benzimidazole-amide derivative 5 | Descriptor: | 1,2-ETHANEDIOL, 4-chloranyl-~{N}-[2-(piperidin-1-ylmethyl)-3~{H}-benzimidazol-5-yl]benzamide, Protein ENL | Authors: | Chaikuad, A, Heidenreich, D, Moustakim, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Fedorov, O, Brennan, P.E, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2019-10-04 | Release date: | 2019-11-06 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structural Insights into Interaction Mechanisms of Alternative Piperazine-urea YEATS Domain Binders in MLLT1. Acs Med.Chem.Lett., 10, 2019
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4RXJ
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![BU of 4rxj by Molmil](/molmil-images/mine/4rxj) | crystal structure of WHSC1L1-PWWP2 | Descriptor: | Histone-lysine N-methyltransferase NSD3, UNKNOWN ATOM OR ION | Authors: | Qin, S, Tempel, W, Dong, A, Li, Y, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | Deposit date: | 2014-12-11 | Release date: | 2015-01-28 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Histone and DNA binding ability studies of the NSD subfamily of PWWP domains. Biochem.Biophys.Res.Commun., 569, 2021
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6TCX
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![BU of 6tcx by Molmil](/molmil-images/mine/6tcx) | Papain bound to a natural cysteine protease inhibitor from Streptomyces mobaraensis | Descriptor: | (2~{R})-2-[[(1~{S})-1-[(6~{S})-2-azanyl-1,4,5,6-tetrahydropyrimidin-6-yl]-2-[[(2~{S})-3-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-phenyl-propan-2-yl]amino]butan-2-yl]amino]-2-oxidanylidene-ethyl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Papain | Authors: | Kraemer, A, Juettner, N.E, Fuchsbauer, H.-L, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2019-11-06 | Release date: | 2019-12-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Decoding the Papain Inhibitor from Streptomyces mobaraensis as Being Hydroxylated Chymostatin Derivatives: Purification, Structure Analysis, and Putative Biosynthetic Pathway. J.Nat.Prod., 83, 2020
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5CQ2
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![BU of 5cq2 by Molmil](/molmil-images/mine/5cq2) | Crystal Structure of tandem WW domains of ITCH in complex with TXNIP peptide | Descriptor: | E3 ubiquitin-protein ligase Itchy homolog, Thioredoxin-interacting protein, UNKNOWN ATOM OR ION | Authors: | Liu, Y, Tempel, W, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | Deposit date: | 2015-07-21 | Release date: | 2015-09-16 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Structural basis for the regulatory role of the PPxY motifs in the thioredoxin-interacting protein TXNIP. Biochem.J., 473, 2016
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5A9J
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![BU of 5a9j by Molmil](/molmil-images/mine/5a9j) | Crystal structure of the Helicase domain of human DNA polymerase theta, apo-form | Descriptor: | DNA POLYMERASE THETA | Authors: | Newman, J.A, Cooper, C.D.O, Aitkenhead, H, Pinkas, D.M, Kupinska, K, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | Deposit date: | 2015-07-21 | Release date: | 2015-12-16 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3.55 Å) | Cite: | Structure of the Helicase Domain of DNA Polymerase Theta Reveals a Possible Role in the Microhomology-Mediated End-Joining Pathway. Structure, 23, 2015
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4RYL
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![BU of 4ryl by Molmil](/molmil-images/mine/4ryl) | Human Protein Arginine Methyltransferase 3 in complex with 1-isoquinolin-6-yl-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]urea | Descriptor: | 1-isoquinolin-6-yl-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]urea, PRMT3 protein, UNKNOWN ATOM OR ION | Authors: | Dong, A, Dobrovetsky, E, Kaniskan, H.U, Szewczyk, M, Yu, Z, Eram, M.S, Yang, X, Schmidt, K, Luo, X, Dai, M, He, F, Zang, I, Lin, Y, Kennedy, S, Li, F, Tempel, W, Smil, D, Min, S.J, Landon, M, Lin-Jones, J, Huang, X.P, Roth, B.L, Schapira, M, Atadja, P, Barsyte-Lovejoy, D, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Brown, P.J, Zhao, K, Jin, J, Vedadi, M, Structural Genomics Consortium (SGC) | Deposit date: | 2014-12-15 | Release date: | 2015-02-25 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A Potent, Selective and Cell-Active Allosteric Inhibitor of Protein Arginine Methyltransferase 3 (PRMT3). Angew.Chem.Int.Ed.Engl., 54, 2015
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4TXC
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![BU of 4txc by Molmil](/molmil-images/mine/4txc) | Crystal Structure of DAPK1 kinase domain in complex with a small molecule inhibitor | Descriptor: | 1,2-ETHANEDIOL, 4-(3-{3-[(R)-{[2-(dimethylamino)ethyl]amino}(hydroxy)methyl]phenyl}imidazo[1,2-b]pyridazin-6-yl)-2-methoxyphenol, Death-associated protein kinase 1 | Authors: | Sorrell, F.J, Krojer, T, Wilbek, T.S, Skovgaard, T, Berthelsen, J, Dixon-Clarke, S, Chalk, R, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Stromgaard, K, Knapp, S. | Deposit date: | 2014-07-03 | Release date: | 2014-07-23 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.951 Å) | Cite: | Identification and characterization of a small-molecule inhibitor of death-associated protein kinase 1. Chembiochem, 16, 2015
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5RLB
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![BU of 5rlb by Molmil](/molmil-images/mine/5rlb) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z216450634 | Descriptor: | Helicase, N-cycloheptyl-N-methylmethanesulfonamide, PHOSPHATE ION, ... | Authors: | Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | Deposit date: | 2020-09-16 | Release date: | 2020-09-30 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase. Nat Commun, 12, 2021
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5RLP
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![BU of 5rlp by Molmil](/molmil-images/mine/5rlp) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z166605480 | Descriptor: | (1S)-1-(4-fluorophenyl)-N-methylethan-1-amine, Helicase, PHOSPHATE ION, ... | Authors: | Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | Deposit date: | 2020-09-16 | Release date: | 2020-09-30 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.562 Å) | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase. Nat Commun, 12, 2021
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5RMA
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![BU of 5rma by Molmil](/molmil-images/mine/5rma) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z321318226 | Descriptor: | Helicase, N-(4-methoxyphenyl)-N'-pyridin-4-ylurea, PHOSPHATE ION, ... | Authors: | Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | Deposit date: | 2020-09-16 | Release date: | 2020-09-30 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase. Nat Commun, 12, 2021
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5RW2
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![BU of 5rw2 by Molmil](/molmil-images/mine/5rw2) | INPP5D PanDDA analysis group deposition -- Crystal Structure of the phosphatase and C2 domains of SHIP1 in complex with Z2737076969 | Descriptor: | 1-(3-fluorophenyl)-N-[(furan-2-yl)methyl]methanamine, DIMETHYL SULFOXIDE, Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 | Authors: | Bradshaw, W.J, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O. | Deposit date: | 2020-10-30 | Release date: | 2020-11-11 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.22 Å) | Cite: | Regulation of inositol 5-phosphatase activity by the C2 domain of SHIP1 and SHIP2. Structure, 2024
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5RWD
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![BU of 5rwd by Molmil](/molmil-images/mine/5rwd) | INPP5D PanDDA analysis group deposition -- Crystal Structure of the phosphatase and C2 domains of SHIP1 in complex with Z1675346324 | Descriptor: | DIMETHYL SULFOXIDE, Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1, trans-3-[(2,6-dimethylpyrimidin-4-yl)(methyl)amino]cyclobutan-1-ol | Authors: | Bradshaw, W.J, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O. | Deposit date: | 2020-10-30 | Release date: | 2020-11-11 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.29 Å) | Cite: | Regulation of inositol 5-phosphatase activity by the C2 domain of SHIP1 and SHIP2. Structure, 2024
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5RWN
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![BU of 5rwn by Molmil](/molmil-images/mine/5rwn) | INPP5D PanDDA analysis group deposition -- Crystal Structure of the phosphatase and C2 domains of SHIP1 in complex with Z1310876699 | Descriptor: | 2-fluoro-N-[2-(pyridin-4-yl)ethyl]benzamide, DIMETHYL SULFOXIDE, Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 | Authors: | Bradshaw, W.J, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O. | Deposit date: | 2020-10-30 | Release date: | 2020-11-11 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Regulation of inositol 5-phosphatase activity by the C2 domain of SHIP1 and SHIP2. Structure, 2024
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5RWZ
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![BU of 5rwz by Molmil](/molmil-images/mine/5rwz) | INPP5D PanDDA analysis group deposition -- Crystal Structure of the phosphatase and C2 domains of SHIP1 in complex with Z57299529 | Descriptor: | DIMETHYL SULFOXIDE, N-[(Z)-2-phenylethenyl]-1H-benzimidazol-2-amine, Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 | Authors: | Bradshaw, W.J, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O. | Deposit date: | 2020-10-30 | Release date: | 2020-11-11 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Regulation of inositol 5-phosphatase activity by the C2 domain of SHIP1 and SHIP2. Structure, 2024
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5RXC
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![BU of 5rxc by Molmil](/molmil-images/mine/5rxc) | INPP5D PanDDA analysis group deposition -- Crystal Structure of the phosphatase and C2 domains of SHIP1 in complex with Z2856434868 | Descriptor: | 1-ethyl-N-(2-fluorophenyl)piperidin-4-amine, DIMETHYL SULFOXIDE, Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 | Authors: | Bradshaw, W.J, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O. | Deposit date: | 2020-10-30 | Release date: | 2020-11-11 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Regulation of inositol 5-phosphatase activity by the C2 domain of SHIP1 and SHIP2. Structure, 2024
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5RXR
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![BU of 5rxr by Molmil](/molmil-images/mine/5rxr) | INPP5D PanDDA analysis group deposition -- Crystal Structure of the phosphatase and C2 domains of SHIP1 in complex with Z1148747945 | Descriptor: | DIMETHYL SULFOXIDE, N-(3-methylpyridin-4-yl)acetamide, Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 | Authors: | Bradshaw, W.J, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O. | Deposit date: | 2020-10-30 | Release date: | 2020-11-11 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Regulation of inositol 5-phosphatase activity by the C2 domain of SHIP1 and SHIP2. Structure, 2024
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5RY4
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![BU of 5ry4 by Molmil](/molmil-images/mine/5ry4) | INPP5D PanDDA analysis group deposition -- Crystal Structure of the phosphatase and C2 domains of SHIP1 in complex with Z300245038 | Descriptor: | DIMETHYL SULFOXIDE, N-[(3-fluorophenyl)methyl]-N-methylsulfuric diamide, Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 | Authors: | Bradshaw, W.J, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O. | Deposit date: | 2020-10-30 | Release date: | 2020-11-11 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Regulation of inositol 5-phosphatase activity by the C2 domain of SHIP1 and SHIP2. Structure, 2024
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5RYG
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![BU of 5ryg by Molmil](/molmil-images/mine/5ryg) | INPP5D PanDDA analysis group deposition -- Crystal Structure of the phosphatase and C2 domains of SHIP1 in complex with Z168883358 | Descriptor: | 1-(1,4-diazepan-1-yl)ethan-1-one, DIMETHYL SULFOXIDE, Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 | Authors: | Bradshaw, W.J, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O. | Deposit date: | 2020-10-30 | Release date: | 2020-11-11 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Regulation of inositol 5-phosphatase activity by the C2 domain of SHIP1 and SHIP2. Structure, 2024
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5RLM
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![BU of 5rlm by Molmil](/molmil-images/mine/5rlm) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z1650168321 | Descriptor: | Helicase, N-(8-methyl-1,2,3,4-tetrahydroquinolin-5-yl)acetamide, PHOSPHATE ION, ... | Authors: | Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | Deposit date: | 2020-09-16 | Release date: | 2020-09-30 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.858 Å) | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase. Nat Commun, 12, 2021
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5RM3
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![BU of 5rm3 by Molmil](/molmil-images/mine/5rm3) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z1745658474 | Descriptor: | 2-(trifluoromethyl)pyrimidine-5-carboxamide, Helicase, PHOSPHATE ION, ... | Authors: | Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | Deposit date: | 2020-09-16 | Release date: | 2020-09-30 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase. Nat Commun, 12, 2021
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