2XVT
 
 | | Structure of the extracellular domain of human RAMP2 | | Descriptor: | CALCIUM ION, RECEPTOR ACTIVITY-MODIFYING PROTEIN 2 | | Authors: | Quigley, A, Pike, A.C.W, Burgess-Brown, N, Krojer, T, Shrestha, L, Goubin, S, Kim, J, Das, S, Muniz, J.R.C, Canning, P, Chaikuad, A, Vollmar, M, von Delft, F, Arrowsmith, C.H, Weigelt, J, Edwards, A.M, Bountra, C, Barr, A.J, Carpenter, E.P. | | Deposit date: | 2010-10-31 | | Release date: | 2010-12-29 | | Last modified: | 2018-01-24 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structure of the Extracellular Domain of Human Ramp2
To be Published
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7BF5
 | | Crystal structure of SARS-CoV-2 macrodomain in complex with ADP-ribose-phosphate (ADP-ribose-2'-phosphate, ADPRP) | | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, NSP3 macrodomain, ... | | Authors: | Ni, X, Knapp, S, Chaikuad, A, Structural Genomics Consortium, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-12-31 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain.
Acs Med.Chem.Lett., 12, 2021
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2XSX
 | | Crystal structure of human beta enolase ENOB | | Descriptor: | 1,2-ETHANEDIOL, BETA-ENOLASE, MAGNESIUM ION, ... | | Authors: | Vollmar, M, Krysztofinska, E, Chaikuad, A, Krojer, T, Cocking, R, von Delft, F, Bountra, C, Arrowsmith, C.H, Weigelt, J, Edwards, A, Yue, W.W, Oppermann, U. | | Deposit date: | 2010-09-30 | | Release date: | 2010-11-10 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal Structure of Human Beta Enolase Enob
To be Published
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5FDP
 | | Structure of DDR1 receptor tyrosine kinase in complex with D2099 inhibitor at 2.25 Angstroms resolution. | | Descriptor: | (4~{S})-4-methyl-~{N}-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-3,4-dihydro-1~{H}-isoquinoline-7-carboxamide, 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Bartual, S.G, Pinkas, D.M, Wang, Z, Ding, K, Mahajan, P, Kupinska, K, Mukhopadhyay, S, Strain-Damerell, C, Borkowska, O, Talon, R, Kopec, J, Williams, E, Tallant, C, Chaikuad, A, Sorell, F, Newman, J, Burgess-Brown, N, Arrowsmith, C.H, von Delft, F, Edwards, A.M, Bountra, C, Bullock, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-12-16 | | Release date: | 2016-06-08 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structure-Based Design of Tetrahydroisoquinoline-7-carboxamides as Selective Discoidin Domain Receptor 1 (DDR1) Inhibitors.
J.Med.Chem., 59, 2016
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6HPZ
 | | Crystal structure of ENL (MLLT1) in complex with acetyllysine | | Descriptor: | 1,2-ETHANEDIOL, N(6)-ACETYLLYSINE, Protein ENL | | Authors: | Heidenreich, D, Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-09-22 | | Release date: | 2018-11-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-Based Approach toward Identification of Inhibitory Fragments for Eleven-Nineteen-Leukemia Protein (ENL).
J.Med.Chem., 61, 2018
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2XIJ
 | | Crystal structure of human methylmalonyl-CoA mutase in complex with adenosylcobalamin | | Descriptor: | 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5'-DEOXYADENOSINE, ... | | Authors: | Yue, W.W, Froese, D.S, Kochan, G, Chaikuad, A, Krojer, T, Muniz, J, Vollmar, M, Arrowsmith, C, Weigelt, J, Edwards, A, Bountra, C, Oppermann, U. | | Deposit date: | 2010-06-30 | | Release date: | 2010-09-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structures of the Human Gtpase Mmaa and Vitamin B12-Dependent Methylmalonyl-Coa Mutase and Insight Into Their Complex Formation.
J.Biol.Chem., 285, 2010
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7BF3
 | | Crystal structure of SARS-CoV-2 macrodomain in complex with adenosine | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE, MAGNESIUM ION, ... | | Authors: | Ni, X, Knapp, S, Chaikuad, A, Structural Genomics Consortium, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-12-31 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain.
Acs Med.Chem.Lett., 12, 2021
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2X7H
 | | Crystal structure of the human MGC45594 gene product in complex with fenoprofen | | Descriptor: | 1,2-ETHANEDIOL, FENOPROFEN, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Shafqat, N, Yue, W.W, Ugochukwu, E, Niesen, F, Vollmar, M, Chaikuad, A, Pike, A.C.W, von Delft, F, Smee, C, Arrowsmith, C, Weigelt, J, Edwards, A, Bountra, C, Oppermann, U. | | Deposit date: | 2010-02-26 | | Release date: | 2010-12-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal Structure of the Human Mgc45594 Gene Product in Complex with Fenoprofen
To be Published
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2X1H
 | | Crystal structure of the human MGC45594 gene product in complex with raloxifene | | Descriptor: | 1,2-ETHANEDIOL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ZINC-BINDING ALCOHOL DEHYDROGENASE DOMAIN-CONTAINING PROTEIN 2, ... | | Authors: | Shafqat, N, Yue, W.W, Pike, A.C.W, Niesen, F, Ugochukwu, E, Krojer, T, Chaikuad, A, Smee, C, Arrowsmith, C, Weigelt, J, Edwards, A, Bountra, C, Oppermann, U. | | Deposit date: | 2009-12-24 | | Release date: | 2010-11-10 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Crystal Structure of the Human Mgc45594 Gene Product in Complex with Raloxifene
To be Published
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2WWY
 | | Structure of human RECQ-like helicase in complex with a DNA substrate | | Descriptor: | 1,2-ETHANEDIOL, 5'-D(*DA DG DC DG DT DC DG DA DG DA DT DC DCP)-3', ATP-DEPENDENT DNA HELICASE Q1, ... | | Authors: | Pike, A.C.W, Zhang, Y, Schnecke, C, Chaikuad, A, Krojer, T, Cooper, C.D.O, von Delft, F, Arrowsmith, C.H, Weigelt, J, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2009-10-30 | | Release date: | 2009-12-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Recq1 Helicase-Driven DNA Unwinding, Annealing, and Branch Migration: Insights from DNA Complex Structures
Proc.Natl.Acad.Sci.USA, 112, 2015
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2X7F
 | | Crystal structure of the kinase domain of human Traf2- and Nck- interacting Kinase with Wee1Chk1 inhibitor | | Descriptor: | 9-HYDROXY-4-PHENYLPYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE, SODIUM ION, TRAF2 AND NCK-INTERACTING PROTEIN KINASE | | Authors: | Vollmar, M, Alfano, I, Shrestha, B, Bray, J, Muniz, J.R.C, Roos, A, Filippakopoulos, P, Burgess-Brown, N, Ugochukwu, E, Gileadi, O, Phillips, C, Mahajan, P, Pike, A.C.W, Fedorov, O, Chaikuad, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Weigelt, J, Edwards, A, Knapp, S. | | Deposit date: | 2010-02-26 | | Release date: | 2010-07-14 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal Structure of the Kinase Domain of Human Traf2- and Nck-Interacting Kinase with Wee1Chk1 Inhibitor
To be Published
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2WUL
 | | CRYSTAL STRUCTURE OF THE HUMAN GLUTAREDOXIN 5 WITH BOUND GLUTATHIONE IN AN FES CLUSTER | | Descriptor: | CHLORIDE ION, DI(HYDROXYETHYL)ETHER, FE2/S2 (INORGANIC) CLUSTER, ... | | Authors: | Roos, A.K, Johansson, C, Guo, K, Yue, W.W, Pike, A.C.W, Cooper, C.D.O, Pilka, E.S, Kavanagh, K.L, Chaikuad, A, von Delft, F, Arrowsmith, C.H, Weigelt, J, Edwards, A, Bountra, C, Oppermann, U. | | Deposit date: | 2009-10-06 | | Release date: | 2009-10-20 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The Crystal Structure of Human Glrx5: Iron Sulphur Cluster Coordination, Tetrameric Assembly and Monomer Activity.
Biochem.J., 433, 2011
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2YDY
 | | Crystal structure of human S-adenosylmethionine synthetase 2, beta subunit in Orthorhombic crystal form | | Descriptor: | CHLORIDE ION, METHIONINE ADENOSYLTRANSFERASE 2 SUBUNIT BETA, SULFATE ION | | Authors: | Yue, W.W, Shafqat, N, Muniz, J.R.C, Pike, A.C.W, Chaikuad, A, Allerston, C.K, Gileadi, O, von Delft, F, Kavanagh, K.L, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Oppermann, U. | | Deposit date: | 2011-03-25 | | Release date: | 2011-04-20 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Insight Into S-Adenosylmethionine Biosynthesis from the Crystal Structures of the Human Methionine Adenosyltransferase Catalytic and Regulatory Subunits.
Biochem.J., 452, 2013
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6HPX
 | | Crystal structure of ENL (MLLT1) in complex with compound 19 | | Descriptor: | 1,2-ETHANEDIOL, Protein ENL, ~{N}-[(3-chlorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxamide | | Authors: | Heidenreich, D, Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-09-22 | | Release date: | 2018-11-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-Based Approach toward Identification of Inhibitory Fragments for Eleven-Nineteen-Leukemia Protein (ENL).
J.Med.Chem., 61, 2018
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6HT1
 | | Crystal structure of MLLT1 (ENL) YEATS domain in complexed with SGC-iMLLT (compound 92) | | Descriptor: | 1,2-ETHANEDIOL, 1-methyl-~{N}-[2-[[(2~{S})-2-methylpyrrolidin-1-yl]methyl]-3~{H}-benzimidazol-5-yl]indazole-5-carboxamide, Protein ENL, ... | | Authors: | Heidenreich, D, Chaikuad, A, Moustakim, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Fedorov, O, Brennan, P.E, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-10-02 | | Release date: | 2018-10-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of an MLLT1/3 YEATS Domain Chemical Probe.
Angew. Chem. Int. Ed. Engl., 57, 2018
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6HPY
 | | Crystal structure of ENL (MLLT1) in complex with compound 12 | | Descriptor: | 1,2-ETHANEDIOL, 3-[4-[(4-~{tert}-butylphenyl)carbonylamino]phenyl]propanoic acid, Protein ENL, ... | | Authors: | Heidenreich, D, Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-09-22 | | Release date: | 2018-11-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-Based Approach toward Identification of Inhibitory Fragments for Eleven-Nineteen-Leukemia Protein (ENL).
J.Med.Chem., 61, 2018
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3S95
 | | Crystal structure of the human LIMK1 kinase domain in complex with staurosporine | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | | Authors: | Beltrami, A, Chaikuad, A, Daga, N, Elkins, J.M, Mahajan, P, Savitsky, P, Vollmar, M, Krojer, T, Muniz, J.R.C, Fedorov, O, Allerston, C.K, Yue, W.W, Gileadi, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S, Bullock, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-05-31 | | Release date: | 2011-07-06 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Crystal structure of the human LIMK1 kinase domain in complex with staurosporine
To be Published
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7BF6
 | | Crystal structure of SARS-CoV-2 macrodomain in complex with remdesivir metabolite GS-441524 | | Descriptor: | (2~{R},3~{R},4~{S},5~{R})-2-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolane-2-carbonitrile, 1,2-ETHANEDIOL, Papain-like protease nsp3 | | Authors: | Ni, X, Knapp, S, Chaikuad, A, Structural Genomics Consortium, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-12-31 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain.
Acs Med.Chem.Lett., 12, 2021
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6HPW
 | | Crystal structure of ENL (MLLT1) in complex with compound 20 | | Descriptor: | 1,2-ETHANEDIOL, 3-iodanyl-4-methyl-~{N}-[2-(piperidin-1-ylmethyl)-3~{H}-benzimidazol-5-yl]benzamide, Protein ENL | | Authors: | Heidenreich, D, Chaikuad, A, Moustakim, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Brennan, P.E, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-09-22 | | Release date: | 2018-11-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-Based Approach toward Identification of Inhibitory Fragments for Eleven-Nineteen-Leukemia Protein (ENL).
J.Med.Chem., 61, 2018
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6HQ0
 | | Crystal structure of ENL (MLLT1), apo form | | Descriptor: | 1,2-ETHANEDIOL, Protein ENL | | Authors: | Heidenreich, D, Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-09-22 | | Release date: | 2018-11-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Structure-Based Approach toward Identification of Inhibitory Fragments for Eleven-Nineteen-Leukemia Protein (ENL).
J.Med.Chem., 61, 2018
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6HT0
 | | Crystal structure of MLLT1 (ENL) YEATS domain in complexed with compound 94 | | Descriptor: | 1,2-ETHANEDIOL, 1-cyclopropyl-~{N}-[2-[[(2~{S})-2-methylpyrrolidin-1-yl]methyl]-3~{H}-benzimidazol-5-yl]indazole-5-carboxamide, Protein ENL, ... | | Authors: | Heidenreich, D, Chaikuad, A, Moustakim, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Fedorov, O, Brennan, P.E, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-10-02 | | Release date: | 2018-10-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of an MLLT1/3 YEATS Domain Chemical Probe.
Angew. Chem. Int. Ed. Engl., 57, 2018
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2YPT
 | | Crystal structure of the human nuclear membrane zinc metalloprotease ZMPSTE24 mutant (E336A) in complex with a synthetic CSIM tetrapeptide from the C-terminus of prelamin A | | Descriptor: | CAAX PRENYL PROTEASE 1 HOMOLOG, PRELAMIN-A/C, ZINC ION | | Authors: | Pike, A.C.W, Dong, Y.Y, Quigley, A, Dong, L, Savitsky, P, Cooper, C.D.O, Chaikuad, A, Goubin, S, Shrestha, L, Li, Q, Mukhopadhyay, S, Yang, J, Xia, X, Shintre, C.A, Barr, A.J, Berridge, G, Chalk, R, Bray, J.E, von Delft, F, Bullock, A, Bountra, C, Arrowsmith, C.H, Edwards, A, Burgess-Brown, N, Carpenter, E.P. | | Deposit date: | 2012-11-01 | | Release date: | 2012-12-05 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.8 Å) | | Cite: | The Structural Basis of Zmpste24-Dependent Laminopathies.
Science, 339, 2013
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3RNJ
 | | Crystal structure of the SH3 domain from IRSp53 (BAIAP2) | | Descriptor: | 1,2-ETHANEDIOL, Brain-specific angiogenesis inhibitor 1-associated protein 2, ISOPROPYL ALCOHOL, ... | | Authors: | Simister, P.C, Barilari, M, Muniz, J.R.C, Dente, L, Knapp, S, von Delft, F, Filippakopoulos, P, Vollmar, M, Chaikuad, A, Raynor, J, Tregubova, A, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Feller, S.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-04-22 | | Release date: | 2011-05-04 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Crystal structure of the SH3 domain from IRSp53 (BAIAP2)
To be Published
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7BF4
 | | Crystal structure of SARS-CoV-2 macrodomain in complex with GMP | | Descriptor: | 1,2-ETHANEDIOL, GUANOSINE-5'-MONOPHOSPHATE, NSP3 macrodomain | | Authors: | Ni, X, Knapp, S, Chaikuad, A, Structural Genomics Consortium, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-12-31 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain.
Acs Med.Chem.Lett., 12, 2021
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