5QE1
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![BU of 5qe1 by Molmil](/molmil-images/mine/5qe1) | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000645a | Descriptor: | (2,3-dihydro-1,2,3-benzothiadiazol-5-yl)(morpholin-4-yl)methanone, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1 | Authors: | Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. | Deposit date: | 2018-08-30 | Release date: | 2018-10-10 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.685 Å) | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering. Elife, 7, 2018
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5QIT
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![BU of 5qit by Molmil](/molmil-images/mine/5qit) | Covalent fragment group deposition -- Crystal Structure of OUTB2 in complex with PCM-0102821 | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, N-[(E)-(3-methylphenyl)methylidene]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 (1.46 Å) | Cite: | Covalent fragment group deposition To Be Published
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5QEI
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![BU of 5qei by Molmil](/molmil-images/mine/5qei) | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_PKTTA024495b | Descriptor: | 1-methyl-N-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1 | Authors: | Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. | Deposit date: | 2018-08-30 | Release date: | 2018-10-10 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.743 Å) | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering. Elife, 7, 2018
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5QJ9
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![BU of 5qj9 by Molmil](/molmil-images/mine/5qj9) | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z768399682 | 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: | 2018-11-12 | Release date: | 2018-12-19 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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5QEY
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![BU of 5qey by Molmil](/molmil-images/mine/5qey) | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000708a | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, N-[5-(methylsulfanyl)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide, Tyrosine-protein phosphatase non-receptor type 1 | Authors: | Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. | Deposit date: | 2018-08-30 | Release date: | 2018-10-10 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.775 Å) | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering. Elife, 7, 2018
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5QJM
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![BU of 5qjm by Molmil](/molmil-images/mine/5qjm) | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z328695024 | 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 (1.75 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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5QFA
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![BU of 5qfa by Molmil](/molmil-images/mine/5qfa) | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_XST00000752b | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1, [(4-chlorophenyl)sulfanyl]acetic acid | Authors: | Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. | Deposit date: | 2018-08-30 | Release date: | 2018-10-10 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.742 Å) | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering. Elife, 7, 2018
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5QFP
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![BU of 5qfp by Molmil](/molmil-images/mine/5qfp) | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000293a | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3,4,6,7-tetrahydroacridine-1,8(2H,5H)-dione, Tyrosine-protein phosphatase non-receptor type 1 | Authors: | Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. | Deposit date: | 2018-08-30 | Release date: | 2018-10-10 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.771 Å) | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering. Elife, 7, 2018
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5QK2
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![BU of 5qk2 by Molmil](/molmil-images/mine/5qk2) | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z54628578 | 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 (1.65 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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5QG9
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![BU of 5qg9 by Molmil](/molmil-images/mine/5qg9) | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000595a | Descriptor: | (1S,3S,4R)-3-[(1S)-1-hydroxypropyl]-2-(methylsulfonyl)-2-azabicyclo[2.2.2]octan-4-ol, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1 | Authors: | Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. | Deposit date: | 2018-08-30 | Release date: | 2018-10-10 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.671 Å) | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering. Elife, 7, 2018
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5QH4
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![BU of 5qh4 by Molmil](/molmil-images/mine/5qh4) | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with NUOOA000220a | Descriptor: | 2-(3-methoxyphenyl)-N-(1,2-oxazol-3-yl)acetamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | Deposit date: | 2018-05-15 | Release date: | 2019-03-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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5QHJ
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![BU of 5qhj by Molmil](/molmil-images/mine/5qhj) | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human FAM83B in complex with FMOPL000709a | Descriptor: | (2S)-1-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}propan-2-ol, 1,2-ETHANEDIOL, IODIDE ION, ... | Authors: | Pinkas, D.M, Bufton, J.C, Fox, A.E, Talon, R, Krojer, T, Douangamath, A, Collins, P, Zhang, R, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Bullock, A.N. | Deposit date: | 2018-05-18 | Release date: | 2018-12-19 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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5QI3
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![BU of 5qi3 by Molmil](/molmil-images/mine/5qi3) | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human PARP14 Macrodomain 3 in complex with FMOPL000475a | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, Poly [ADP-ribose] polymerase 14, ... | 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 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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5QJF
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![BU of 5qjf by Molmil](/molmil-images/mine/5qjf) | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z52425517 | 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 (1.63 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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5QOI
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![BU of 5qoi by Molmil](/molmil-images/mine/5qoi) | PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with FMOPL000213a | 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 (1.99 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5QJU
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![BU of 5qju by Molmil](/molmil-images/mine/5qju) | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z906021418 | Descriptor: | 1,2-ETHANEDIOL, 5-chloro-2-(propan-2-yl)pyrimidine-4-carboxamide, 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 (1.77 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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5QP9
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![BU of 5qp9 by Molmil](/molmil-images/mine/5qp9) | PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with Z100435060 | 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 (1.72 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5QKA
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![BU of 5qka by Molmil](/molmil-images/mine/5qka) | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z2377835233 | Descriptor: | 1,2-ETHANEDIOL, 1-methyl-3-[(3R)-piperidin-3-yl]-1H-pyrazole-4-carboxamide, 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 (1.55 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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5QPN
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![BU of 5qpn by Molmil](/molmil-images/mine/5qpn) | PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000576a | Descriptor: | 3-[(4-methylpiperidin-1-yl)methyl]-1H-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 (1.45 Å) | Cite: | PanDDA analysis group deposition - FPPS screened against the DSI Fragment Library To Be Published
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5QQ0
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![BU of 5qq0 by Molmil](/molmil-images/mine/5qq0) | PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with XST00000046b | Descriptor: | 2-morpholin-4-ylaniline, 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 (1.6 Å) | Cite: | PanDDA analysis group deposition - FPPS screened against the DSI Fragment Library To Be Published
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5QQ6
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![BU of 5qq6 by Molmil](/molmil-images/mine/5qq6) | PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOOA000530a | Descriptor: | (3~{a}~{S},8~{a}~{S})-6-(phenylcarbonyl)-2,3,3~{a},7,8,8~{a}-hexahydropyrrolo[3,4-d]azepin-1-one, 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 (1.94 Å) | Cite: | PanDDA analysis group deposition - FPPS screened against the DSI Fragment Library To Be Published
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5QQR
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![BU of 5qqr by Molmil](/molmil-images/mine/5qqr) | PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z1171217421 | Descriptor: | 1-[(2-methyl-1,3-thiazol-5-yl)methyl]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 (1.46 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5QR6
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![BU of 5qr6 by Molmil](/molmil-images/mine/5qr6) | PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z44567722 | 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 (1.52 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5QRM
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![BU of 5qrm by Molmil](/molmil-images/mine/5qrm) | PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z1899842917 | Descriptor: | 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,3,4-thiadiazol-2(3H)-one, CADMIUM ION, 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 (1.55 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5QSD
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![BU of 5qsd by Molmil](/molmil-images/mine/5qsd) | PanDDA analysis group deposition -- Crystal Structure of human Brachyury G177D variant in complex with Z54571979 | Descriptor: | N-{4-[(pyrimidin-2-yl)oxy]phenyl}acetamide, T-box transcription factor T | Authors: | Newman, J.A, Gavard, A.E, 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: | 2019-08-21 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | PanDDA analysis group deposition To Be Published
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