5QJ6
 
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z1614545742 | | Descriptor: | 1,2-ETHANEDIOL, ADP-sugar pyrophosphatase, MAGNESIUM ION, ... | | Authors: | Dubianok, Y, Collins, P, Krojer, T, Wright, N, Strain-Damerell, C, Burgess-Brown, N, Bountra, C, Arrowsmith, C.H, Edwards, A, Huber, K, von Delft, F. | | Deposit date: | 2018-10-31 | | Release date: | 2018-12-19 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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5QJJ
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z24758179 | | Descriptor: | 1,2-ETHANEDIOL, ADP-sugar pyrophosphatase, CHLORIDE ION, ... | | Authors: | Dubianok, Y, Collins, P, Krojer, T, Wright, N, Strain-Damerell, C, Burgess-Brown, N, Bountra, C, Arrowsmith, C.H, Edwards, A, Huber, K, von Delft, F. | | Deposit date: | 2018-10-31 | | Release date: | 2018-12-19 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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5QJY
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z94597856 | | Descriptor: | 1,2-ETHANEDIOL, ADP-sugar pyrophosphatase, CHLORIDE ION, ... | | Authors: | Dubianok, Y, Collins, P, Krojer, T, Wright, N, Strain-Damerell, C, Burgess-Brown, N, Bountra, C, Arrowsmith, C.H, Edwards, A, Huber, K, von Delft, F. | | Deposit date: | 2018-10-31 | | Release date: | 2018-12-19 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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5QHW
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human PARP14 Macrodomain 3 in complex with FMOPL000347a | | Descriptor: | 2-methyl-~{N}-(2-methylpropyl)imidazo[1,2-a]pyridine-3-carboxamide, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Schuller, M, Talon, R, Krojer, T, Brandao-Neto, J, Douangamath, A, Zhang, R, von Delft, F, Schuler, H, Kessler, B, Knapp, S, Bountra, C, Arrowsmith, C.H, Edwards, A, Elkins, J. | | Deposit date: | 2018-05-21 | | Release date: | 2019-04-10 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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5QJG
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z44567722 | | Descriptor: | 1,2-ETHANEDIOL, ADP-sugar pyrophosphatase, CHLORIDE ION, ... | | Authors: | Dubianok, Y, Collins, P, Krojer, T, Wright, N, Strain-Damerell, C, Burgess-Brown, N, Bountra, C, Arrowsmith, C.H, Edwards, A, Huber, K, von Delft, F. | | Deposit date: | 2018-10-31 | | Release date: | 2018-12-19 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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5QJV
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z281802060 | | Descriptor: | 1,2-ETHANEDIOL, 4-methoxy-N-methylpyrimidin-2-amine, ADP-sugar pyrophosphatase, ... | | Authors: | Dubianok, Y, Collins, P, Krojer, T, Wright, N, Strain-Damerell, C, Burgess-Brown, N, Bountra, C, Arrowsmith, C.H, Edwards, A, Huber, K, von Delft, F. | | Deposit date: | 2018-10-31 | | Release date: | 2018-12-19 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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5QKB
 | | Ground-state model of NUDT5 and corresponding apo datasets for PanDDA analysis | | Descriptor: | 1,2-ETHANEDIOL, ADP-sugar pyrophosphatase, CHLORIDE ION, ... | | Authors: | Dubianok, Y, Collins, P, Krojer, T, Wright, N, Strain-Damerell, C, Burgess-Brown, N, Bountra, C, Arrowsmith, C.H, Edwards, A, Huber, K, von Delft, F. | | Deposit date: | 2018-12-07 | | Release date: | 2020-04-29 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | PanDDA analysis group deposition of ground-state model
To Be Published
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5QOT
 | | PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with Z1592710382 | | Descriptor: | 1,2-ETHANEDIOL, 1-(difluoromethyl)-N-[(4-fluorophenyl)methyl]-1H-pyrazole-3-carboxamide, ACETATE ION, ... | | Authors: | Nelson, E.R, Velupillai, S, Talon, R, Collins, P.M, Krojer, T, Wang, D, Brandao-Neto, J, Douangamath, A, Burgess-Brown, N, Arrowsmith, C.H, Bountra, C, Huber, K, von Delft, F. | | Deposit date: | 2019-02-22 | | Release date: | 2019-05-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5QP8
 | | PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with PB1787571279 | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, DCP2 (NUDT20), ... | | Authors: | Nelson, E.R, Velupillai, S, Talon, R, Collins, P.M, Krojer, T, Wang, D, Brandao-Neto, J, Douangamath, A, Burgess-Brown, N, Arrowsmith, C.H, Bountra, C, Huber, K, von Delft, F. | | Deposit date: | 2019-02-22 | | Release date: | 2019-05-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5QQN
 | | PanDDA analysis group deposition -- Crystal Structure of Kalirin/Rac1 in complex with MolPort-010-382-606 | | Descriptor: | 1,2-ETHANEDIOL, Kalirin, N-cyclopropyl-2-(4-{[(5-methyl-1,2-oxazol-3-yl)carbamoyl]amino}-1H-pyrazol-1-yl)acetamide, ... | | Authors: | Gray, J.L, Krojer, T, Talon, R, Douangamath, A, Jimenez Antunez, C, Bountra, C, Arrowsmith, C.H, Edwards, A, Brennan, P.E, von Delft, F. | | Deposit date: | 2019-05-03 | | Release date: | 2019-12-18 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5QOK
 | | PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with FMOPL000294a | | Descriptor: | 1,2-ETHANEDIOL, 8-[(dimethylamino)methyl]-4-methyl-7-oxidanyl-chromen-2-one, ACETATE ION, ... | | Authors: | Nelson, E.R, Velupillai, S, Talon, R, Collins, P.M, Krojer, T, Wang, D, Brandao-Neto, J, Douangamath, A, Burgess-Brown, N, Arrowsmith, C.H, Bountra, C, Huber, K, von Delft, F. | | Deposit date: | 2019-02-22 | | Release date: | 2019-05-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5QPG
 | | PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000291a | | Descriptor: | 3-(azepan-1-ylmethyl)-1~{H}-indole, ACETATE ION, Farnesyl diphosphate synthase, ... | | Authors: | Petrick, J.K, Nelson, E.R, Muenzker, L, Krojer, T, Douangamath, A, Brandao-Neto, J, von Delft, F, Dekker, C, Jahnke, W. | | Deposit date: | 2019-03-12 | | Release date: | 2020-04-29 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | PanDDA analysis group deposition - FPPS screened against the DSI Fragment Library
To Be Published
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5QR1
 | | PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z396380540 | | 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 (1.44 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5QPV
 | | PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000416a | | Descriptor: | (2~{S})-~{N}-(4-aminocarbonylphenyl)oxolane-2-carboxamide, Farnesyl diphosphate synthase, SULFATE ION, ... | | Authors: | Petrick, J.K, Nelson, E.R, Muenzker, L, Krojer, T, Douangamath, A, Brandao-Neto, J, von Delft, F, Dekker, C, Jahnke, W. | | Deposit date: | 2019-03-12 | | Release date: | 2020-04-29 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | PanDDA analysis group deposition - FPPS screened against the DSI Fragment Library
To Be Published
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5QRH
 | | PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z32327641 | | Descriptor: | CADMIUM ION, T-box transcription factor T, [4-(cyclopropanecarbonyl)piperazin-1-yl](furan-2-yl)methanone | | Authors: | Newman, J.A, Gavard, A.E, Fernandez-Cid, A, Sherestha, L, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2019-05-25 | | Release date: | 2019-07-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5QQE
 | | PanDDA analysis group deposition -- Crystal Structure of Kalirin/Rac1 in complex with MolPort-009-531-494 | | Descriptor: | 1,2-ETHANEDIOL, Kalirin, N-(5-methyl-1,2-oxazol-3-yl)-N'-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]urea, ... | | Authors: | Gray, J.L, Krojer, T, Talon, R, Douangamath, A, Jimenez Antunez, C, Bountra, C, Arrowsmith, C.H, Edwards, A, Brennan, P.E, von Delft, F. | | Deposit date: | 2019-05-03 | | Release date: | 2019-12-18 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5QQQ
 | | PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z2856434857 | | Descriptor: | 3-[(thiomorpholin-4-yl)methyl]phenol, 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 (1.93 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5QRA
 | | PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z1101755952 | | 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 (1.72 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5QSL
 | | PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z1273312153 | | Descriptor: | CADMIUM ION, N-methyl-1H-indole-7-carboxamide, T-box transcription factor T | | Authors: | Newman, J.A, Gavard, A.E, Fernandez-Cid, A, Sherestha, L, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2019-05-25 | | Release date: | 2019-07-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5Q7B
 | | PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 184) | | 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 (1.25 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5QOS
 | | PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with Z1187701032 | | Descriptor: | (3S)-N-(pyrimidin-2-yl)azepan-3-amine, 1,2-ETHANEDIOL, ACETATE ION, ... | | Authors: | Nelson, E.R, Velupillai, S, Talon, R, Collins, P.M, Krojer, T, Wang, D, Brandao-Neto, J, Douangamath, A, Burgess-Brown, N, Arrowsmith, C.H, Bountra, C, Huber, K, von Delft, F. | | Deposit date: | 2019-02-22 | | Release date: | 2019-05-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5QPD
 | | PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000293a | | Descriptor: | ACETATE ION, Farnesyl diphosphate synthase, SULFATE ION, ... | | Authors: | Petrick, J.K, Nelson, E.R, Muenzker, L, Krojer, T, Douangamath, A, Brandao-Neto, J, von Delft, F, Dekker, C, Jahnke, W. | | Deposit date: | 2019-03-12 | | Release date: | 2020-04-29 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | PanDDA analysis group deposition - FPPS screened against the DSI Fragment Library
To Be Published
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5QPX
 | | PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000534a | | Descriptor: | ACETATE ION, Farnesyl diphosphate synthase, SULFATE ION, ... | | Authors: | Petrick, J.K, Nelson, E.R, Muenzker, L, Krojer, T, Douangamath, A, Brandao-Neto, J, von Delft, F, Dekker, C, Jahnke, W. | | Deposit date: | 2019-03-12 | | Release date: | 2020-04-29 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | PanDDA analysis group deposition - FPPS screened against the DSI Fragment Library
To Be Published
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5QQK
 | | PanDDA analysis group deposition -- Crystal Structure of Kalirin/Rac1 in complex with MolPort-009-359-835 | | Descriptor: | 1,2-ETHANEDIOL, Kalirin, N-{1-[2-(diethylamino)ethyl]-1H-indol-5-yl}-N'-(5-methyl-1,2-oxazol-3-yl)urea, ... | | Authors: | Gray, J.L, Krojer, T, Talon, R, Douangamath, A, Jimenez Antunez, C, Bountra, C, Arrowsmith, C.H, Edwards, A, Brennan, P.E, von Delft, F. | | Deposit date: | 2019-05-03 | | Release date: | 2019-12-18 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5QQW
 | | PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z136583524 | | Descriptor: | 2-methyl-N-(pyridin-4-yl)furan-3-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 (1.56 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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