5Q9S
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![BU of 5q9s by Molmil](/molmil-images/mine/5q9s) | PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 274) | Descriptor: | DCLRE1A, MALONATE ION, NICKEL (II) ION | Authors: | Newman, J.A, Aitkenhead, H, Lee, S.Y, Kupinska, K, Burgess-Brown, N, Tallon, R, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | Deposit date: | 2017-05-25 | Release date: | 2018-08-08 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | PanDDA analysis group deposition To Be Published
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4NQN
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![BU of 4nqn by Molmil](/molmil-images/mine/4nqn) | Crystal Structure of the bromodomain of human BRD9 in complex with a triazolo-phthalazine ligand | Descriptor: | 2-chloro-N-[5-(3-methyl[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-2-(morpholin-4-yl)phenyl]benzenesulfonamide, Bromodomain-containing protein 9 | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Martin, S, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2013-11-25 | Release date: | 2013-12-18 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Crystal Structure of the bromodomain of human BRD9 in complex with a triazolo-phthalazine ligand To be Published
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4EQZ
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![BU of 4eqz by Molmil](/molmil-images/mine/4eqz) | Crystal structure of human DOT1L in complex with inhibitor FED2 | Descriptor: | 5'-deoxy-5'-[(3-{[(4-methylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]adenosine, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ... | Authors: | Wernimont, A.K, Tempel, W, Yu, W, Li, Y, Nguyen, K.T, Federation, A, Marineau, J, Qi, J, Vedadi, M, Bradner, J.E, Schapira, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Brown, P.J, Structural Genomics Consortium (SGC) | Deposit date: | 2012-04-19 | Release date: | 2012-05-02 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Catalytic site remodelling of the DOT1L methyltransferase by selective inhibitors. Nat Commun, 3, 2012
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6GL9
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![BU of 6gl9 by Molmil](/molmil-images/mine/6gl9) | Crystal structure of JAK3 in complex with Compound 10 (FM475) | Descriptor: | (~{E})-3-[3-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)phenyl]prop-2-enenitrile, 1,2-ETHANEDIOL, 1-phenylurea, ... | Authors: | Chaikuad, A, Forster, M, von Delft, F, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Laufer, S.A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2018-05-23 | Release date: | 2018-06-27 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Development, Optimization, and Structure-Activity Relationships of Covalent-Reversible JAK3 Inhibitors Based on a Tricyclic Imidazo[5,4- d]pyrrolo[2,3- b]pyridine Scaffold. J. Med. Chem., 61, 2018
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4NQM
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![BU of 4nqm by Molmil](/molmil-images/mine/4nqm) | Crystal Structure of the first bromodomain of human BRD4 in complex with a triazolo-phthalazine ligand | Descriptor: | 2-chloro-N-[5-(3-methyl[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-2-(morpholin-4-yl)phenyl]benzenesulfonamide, Bromodomain-containing protein 4, SUCCINIC ACID | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Martin, S, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2013-11-25 | Release date: | 2013-12-18 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Crystal Structure of the first bromodomain of human BRD4 in complex with a triazolo-phthalazine ligand To be Published
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5QR5
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![BU of 5qr5 by Molmil](/molmil-images/mine/5qr5) | PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z2241115980 | Descriptor: | 1-[(furan-2-yl)methyl]-4-(methylsulfonyl)piperazine, 5-aminolevulinate synthase, erythroid-specific, ... | Authors: | Bezerra, G.A, Foster, W, Bailey, H, Shrestha, L, Krojer, T, Talon, R, Brandao-Neto, J, Douangamath, A, Nicola, B.B, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Brennan, P.E, Yue, W.W. | Deposit date: | 2019-05-22 | Release date: | 2019-08-07 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5QT1
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![BU of 5qt1 by Molmil](/molmil-images/mine/5qt1) | PanDDA analysis group deposition -- Partial occupancy interpretation of PanDDA event map: SETDB1 in complex with FMOMB000017a | Descriptor: | 1,2-ETHANEDIOL, 1-(4-amino-2-hydroxyphenyl)ethan-1-one, DIMETHYL SULFOXIDE, ... | Authors: | Harding, R.J, Tempel, W, DOUANGAMATH, A, BRANDAO-NETO, J, Collins, P.M, Krojer, T, Mader, P, Schapira, M, von Delft, F, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Santhakumar, V. | Deposit date: | 2019-06-25 | Release date: | 2019-08-21 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5QIP
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![BU of 5qip by Molmil](/molmil-images/mine/5qip) | Covalent fragment group deposition -- Crystal Structure of OUTB2 in complex with PCM-0102153 | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Ubiquitin thioesterase OTUB2, ... | Authors: | Sethi, R, Douangamath, A, Resnick, E, Bradley, A.R, Collins, P, Brandao-Neto, J, Talon, R, Krojer, T, Bountra, C, Arrowsmith, C.H, Edwards, A, London, N, von Delft, F. | Deposit date: | 2018-08-10 | Release date: | 2019-12-18 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Covalent fragment group deposition To Be Published
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5QIV
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![BU of 5qiv by Molmil](/molmil-images/mine/5qiv) | Covalent fragment group deposition -- Crystal Structure of OUTB2 in complex with PCM-0102998 | Descriptor: | 1,2-ETHANEDIOL, N'-acetyl-2-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]acetohydrazide, UNKNOWN LIGAND, ... | Authors: | Sethi, R, Douangamath, A, Resnick, E, Bradley, A.R, Collins, P, Brandao-Neto, J, Talon, R, Krojer, T, Bountra, C, Arrowsmith, C.H, Edwards, A, London, N, von Delft, F. | Deposit date: | 2018-08-10 | Release date: | 2019-12-18 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | Covalent fragment group deposition To Be Published
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5QQX
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![BU of 5qqx by Molmil](/molmil-images/mine/5qqx) | PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z373768900 | Descriptor: | 5-aminolevulinate synthase, erythroid-specific, mitochondrial, ... | Authors: | Bezerra, G.A, Foster, W, Bailey, H, Shrestha, L, Krojer, T, Talon, R, Brandao-Neto, J, Douangamath, A, Nicola, B.B, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Brennan, P.E, Yue, W.W. | Deposit date: | 2019-05-22 | Release date: | 2019-08-07 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5QQZ
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![BU of 5qqz by Molmil](/molmil-images/mine/5qqz) | PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z1675346324 | Descriptor: | 5-aminolevulinate synthase, erythroid-specific, mitochondrial, ... | Authors: | Bezerra, G.A, Foster, W, Bailey, H, Shrestha, L, Krojer, T, Talon, R, Brandao-Neto, J, Douangamath, A, Nicola, B.B, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Brennan, P.E, Yue, W.W. | Deposit date: | 2019-05-22 | Release date: | 2019-08-07 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5QRD
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![BU of 5qrd by Molmil](/molmil-images/mine/5qrd) | PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z1328968520 | Descriptor: | 4-[(2-methylsulfonylimidazol-1-yl)methyl]-1,3-thiazole, 5-aminolevulinate synthase, erythroid-specific, ... | Authors: | Bezerra, G.A, Foster, W, Bailey, H, Shrestha, L, Krojer, T, Talon, R, Brandao-Neto, J, Douangamath, A, Nicola, B.B, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Brennan, P.E, Yue, W.W. | Deposit date: | 2019-05-22 | Release date: | 2019-08-07 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5QIQ
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![BU of 5qiq by Molmil](/molmil-images/mine/5qiq) | Covalent fragment group deposition -- Crystal Structure of OUTB2 in complex with PCM-0103050 | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, N-[(4-bromothiophen-2-yl)methyl]acetamide, ... | Authors: | Sethi, R, Douangamath, A, Resnick, E, Bradley, A.R, Collins, P, Brandao-Neto, J, Talon, R, Krojer, T, Bountra, C, Arrowsmith, C.H, Edwards, A, London, N, von Delft, F. | Deposit date: | 2018-08-10 | Release date: | 2019-12-18 | Method: | X-RAY DIFFRACTION (1.44 Å) | Cite: | Covalent fragment group deposition To Be Published
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5QR4
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![BU of 5qr4 by Molmil](/molmil-images/mine/5qr4) | PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z2856434826 | Descriptor: | 5-aminolevulinate synthase, erythroid-specific, mitochondrial, ... | Authors: | Bezerra, G.A, Foster, W, Bailey, H, Shrestha, L, Krojer, T, Talon, R, Brandao-Neto, J, Douangamath, A, Nicola, B.B, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Brennan, P.E, Yue, W.W. | Deposit date: | 2019-05-22 | Release date: | 2019-08-07 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5QR3
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![BU of 5qr3 by Molmil](/molmil-images/mine/5qr3) | PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z915492990 | Descriptor: | 1-methyl-N-[(thiophen-2-yl)methyl]-1H-pyrazole-5-carboxamide, 5-aminolevulinate synthase, erythroid-specific, ... | Authors: | Bezerra, G.A, Foster, W, Bailey, H, Shrestha, L, Krojer, T, Talon, R, Brandao-Neto, J, Douangamath, A, Nicola, B.B, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Brennan, P.E, Yue, W.W. | Deposit date: | 2019-05-22 | Release date: | 2019-08-07 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | PanDDA analysis group deposition To Be Published
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4ER0
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![BU of 4er0 by Molmil](/molmil-images/mine/4er0) | Crystal Structure of human DOT1L in complex with inhibitor FED1 | Descriptor: | 5'-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5'-deoxyadenosine, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ... | Authors: | Wernimont, A.K, Tempel, W, Yu, W, Li, Y, Nguyen, K.T, Federation, A, Marineau, J, Qi, J, Vedadi, M, Bradner, J.E, Schapira, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Brown, P.J, Structural Genomics Consortium (SGC) | Deposit date: | 2012-04-19 | Release date: | 2012-05-02 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Catalytic site remodelling of the DOT1L methyltransferase by selective inhibitors. Nat Commun, 3, 2012
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4ER7
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![BU of 4er7 by Molmil](/molmil-images/mine/4er7) | Crystal Structure of human DOT1L in complex with inhibitor SGC0947 | Descriptor: | 5-bromo-7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)amino]-5-deoxy-beta-D-ribofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine, GLYCEROL, Histone-lysine N-methyltransferase, ... | Authors: | Wernimont, A.K, Tempel, W, Yu, W, Scopton, A, Li, Y, Nguyen, K.T, Vedadi, M, Bradner, J.E, Schapira, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Brown, P.J, Structural Genomics Consortium (SGC) | Deposit date: | 2012-04-19 | Release date: | 2012-05-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Catalytic site remodelling of the DOT1L methyltransferase by selective inhibitors. Nat Commun, 3, 2012
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5QQV
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![BU of 5qqv by Molmil](/molmil-images/mine/5qqv) | PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z1545312521 | Descriptor: | (2S)-N-(3-chloro-2-methylphenyl)oxolane-2-carboxamide, 5-aminolevulinate synthase, erythroid-specific, ... | Authors: | Bezerra, G.A, Foster, W, Bailey, H, Shrestha, L, Krojer, T, Talon, R, Brandao-Neto, J, Douangamath, A, Nicola, B.B, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Brennan, P.E, Yue, W.W. | Deposit date: | 2019-05-22 | Release date: | 2019-08-07 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5QR9
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![BU of 5qr9 by Molmil](/molmil-images/mine/5qr9) | PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z31478129 | Descriptor: | 5-aminolevulinate synthase, erythroid-specific, mitochondrial, ... | Authors: | Bezerra, G.A, Foster, W, Bailey, H, Shrestha, L, Krojer, T, Talon, R, Brandao-Neto, J, Douangamath, A, Nicola, B.B, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Brennan, P.E, Yue, W.W. | Deposit date: | 2019-05-22 | Release date: | 2019-08-07 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | PanDDA analysis group deposition To Be Published
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3C5E
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![BU of 3c5e by Molmil](/molmil-images/mine/3c5e) | Crystal structure of human acyl-CoA synthetase medium-chain family member 2A (L64P mutation) in complex with ATP | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ADENOSINE-5'-TRIPHOSPHATE, Acyl-coenzyme A synthetase ACSM2A, ... | Authors: | Pilka, E.S, Kochan, G.T, Bhatia, C, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Oppermann, U, Structural Genomics Consortium (SGC) | Deposit date: | 2008-01-31 | Release date: | 2008-02-26 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structural snapshots for the conformation-dependent catalysis by human medium-chain acyl-coenzyme A synthetase ACSM2A. J.Mol.Biol., 388, 2009
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5QQU
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![BU of 5qqu by Molmil](/molmil-images/mine/5qqu) | PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z1348371854 | Descriptor: | 5-(1,4-oxazepan-4-yl)pyridine-2-carbonitrile, 5-aminolevulinate synthase, erythroid-specific, ... | Authors: | Bezerra, G.A, Foster, W, Bailey, H, Shrestha, L, Krojer, T, Talon, R, Brandao-Neto, J, Douangamath, A, Nicola, B.B, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Brennan, P.E, Yue, W.W. | Deposit date: | 2019-05-22 | Release date: | 2019-08-07 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5QRB
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![BU of 5qrb by Molmil](/molmil-images/mine/5qrb) | PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z2856434868 | Descriptor: | 1-ethyl-N-(2-fluorophenyl)piperidin-4-amine, 5-aminolevulinate synthase, erythroid-specific, ... | Authors: | Bezerra, G.A, Foster, W, Bailey, H, Shrestha, L, Krojer, T, Talon, R, Brandao-Neto, J, Douangamath, A, Nicola, B.B, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Brennan, P.E, Yue, W.W. | Deposit date: | 2019-05-22 | Release date: | 2019-08-07 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5QST
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![BU of 5qst by Molmil](/molmil-images/mine/5qst) | PanDDA analysis group deposition -- Crystal Structure of human STAG1 in complex with Z2447286438 | Descriptor: | (3S)-N-methyl-N-phenylpyrrolidine-3-carboxamide, Cohesin subunit SA-1 | Authors: | Newman, J.A, Katis, V.L, Gavard, A.E, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | Deposit date: | 2019-05-25 | Release date: | 2019-08-21 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5QQT
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![BU of 5qqt by Molmil](/molmil-images/mine/5qqt) | PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z2856434834 | Descriptor: | 5-aminolevulinate synthase, erythroid-specific, mitochondrial, ... | Authors: | Bezerra, G.A, Foster, W, Bailey, H, Shrestha, L, Krojer, T, Talon, R, Brandao-Neto, J, Douangamath, A, Nicola, B.B, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Brennan, P.E, Yue, W.W. | Deposit date: | 2019-05-22 | Release date: | 2019-08-07 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5QR8
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![BU of 5qr8 by Molmil](/molmil-images/mine/5qr8) | PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z57258487 | Descriptor: | 5-aminolevulinate synthase, erythroid-specific, mitochondrial, ... | Authors: | Bezerra, G.A, Foster, W, Bailey, H, Shrestha, L, Krojer, T, Talon, R, Brandao-Neto, J, Douangamath, A, Nicola, B.B, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Brennan, P.E, Yue, W.W. | Deposit date: | 2019-05-22 | Release date: | 2019-08-07 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | PanDDA analysis group deposition To Be Published
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