5QSG
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![BU of 5qsg by Molmil](/molmil-images/mine/5qsg) | PanDDA analysis group deposition -- Crystal Structure of human Brachyury G177D variant in complex with Z2856434903 | Descriptor: | N-[4-(4-methylpiperazin-1-yl)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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5QSZ
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![BU of 5qsz by Molmil](/molmil-images/mine/5qsz) | PanDDA analysis group deposition -- Crystal Structure of human STAG1 in complex with Z1267773786 | Descriptor: | Cohesin subunit SA-1, N-ethyl-6-methylpyridazin-3-amine | 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 (3.08 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5QS8
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![BU of 5qs8 by Molmil](/molmil-images/mine/5qs8) | PanDDA analysis group deposition -- Crystal Structure of human Brachyury G177D variant in complex with Z1432018343 | Descriptor: | (2S)-2-[(5-chloro-3-fluoropyridin-2-yl)amino]propan-1-ol, 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 (1.47 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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5H8N
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![BU of 5h8n by Molmil](/molmil-images/mine/5h8n) | Structure of the human GluN1/GluN2A LBD in complex with NAM | Descriptor: | 4-[[(4-fluorophenyl)sulfonylamino]methyl]-~{N}-(pyridin-3-ylmethyl)benzamide, CALCIUM ION, GLUTAMIC ACID, ... | Authors: | Wallweber, H.J.A, Lupardus, P.J. | Deposit date: | 2015-12-23 | Release date: | 2016-02-24 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Positive Allosteric Modulators of GluN2A-Containing NMDARs with Distinct Modes of Action and Impacts on Circuit Function. Neuron, 89, 2016
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5QRP
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![BU of 5qrp by Molmil](/molmil-images/mine/5qrp) | PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z2442270563 | Descriptor: | 4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidine, 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 (1.67 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5QRU
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![BU of 5qru by Molmil](/molmil-images/mine/5qru) | PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z235341991 | Descriptor: | CADMIUM ION, N-(2-methoxy-5-methylphenyl)glycinamide, 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 (1.76 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5QRZ
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![BU of 5qrz by Molmil](/molmil-images/mine/5qrz) | PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z1998104358 | Descriptor: | (5R)-N,N-dimethyl-2,9-dioxa-6-azaspiro[4.5]decane-6-carboxamide, 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 (1.96 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5QS4
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![BU of 5qs4 by Molmil](/molmil-images/mine/5qs4) | PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z30820160 | Descriptor: | CADMIUM ION, N-(4-methyl-1,3-thiazol-2-yl)propanamide, 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 (1.65 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5QSM
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![BU of 5qsm by Molmil](/molmil-images/mine/5qsm) | PanDDA analysis group deposition -- Crystal Structure of human STAG1 in complex with Z57261895 | Descriptor: | 2-cyclohexyl-N-(4H-1,2,4-triazol-4-yl)acetamide, 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 (2.74 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5QRQ
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![BU of 5qrq by Molmil](/molmil-images/mine/5qrq) | PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z645232558 | Descriptor: | CADMIUM ION, T-box transcription factor T, [1-(pyrimidin-2-yl)piperidin-4-yl]methanol | 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 (2.1 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5QRV
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![BU of 5qrv by Molmil](/molmil-images/mine/5qrv) | PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z198194396 | Descriptor: | 4-(furan-2-carbonyl)piperazine-1-carboxamide, 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 (1.67 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5QS0
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![BU of 5qs0 by Molmil](/molmil-images/mine/5qs0) | PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z274555794 | Descriptor: | CADMIUM ION, N-(3-acetylphenyl)morpholine-4-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 (1.6 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5QSJ
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![BU of 5qsj by Molmil](/molmil-images/mine/5qsj) | PanDDA analysis group deposition -- Crystal Structure of human Brachyury G177D variant in complex with Z198194394 | Descriptor: | 4-(4-fluorophenyl)piperazine-1-carboxamide, 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 (1.49 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5QSX
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![BU of 5qsx by Molmil](/molmil-images/mine/5qsx) | PanDDA analysis group deposition -- Crystal Structure of human STAG1 in complex with Z2856434812 | Descriptor: | 4-[(3,4-dihydroisoquinolin-2(1H)-yl)methyl]phenol, 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: | 2019-07-16 | Release date: | 2019-08-21 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | PanDDA analysis group deposition To Be Published
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1LCC
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![BU of 1lcc by Molmil](/molmil-images/mine/1lcc) | STRUCTURE OF THE COMPLEX OF LAC REPRESSOR HEADPIECE AND AN 11 BASE-PAIR HALF-OPERATOR DETERMINED BY NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY AND RESTRAINED MOLECULAR DYNAMICS | Descriptor: | DNA (5'-D(*AP*AP*TP*TP*GP*TP*GP*AP*GP*CP*G)-3'), DNA (5'-D(*CP*GP*CP*TP*CP*AP*CP*AP*AP*TP*T)-3'), Lac Repressor, ... | Authors: | Chuprina, V.P, Rullmann, J.A.C, Lamerichs, R.M.J.N, Van Boom, J.H, Boelens, R, Kaptein, R. | Deposit date: | 1993-03-25 | Release date: | 1994-01-31 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Structure of the complex of lac repressor headpiece and an 11 base-pair half-operator determined by nuclear magnetic resonance spectroscopy and restrained molecular dynamics. J.Mol.Biol., 234, 1993
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1LCD
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![BU of 1lcd by Molmil](/molmil-images/mine/1lcd) | STRUCTURE OF THE COMPLEX OF LAC REPRESSOR HEADPIECE AND AN 11 BASE-PAIR HALF-OPERATOR DETERMINED BY NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY AND RESTRAINED MOLECULAR DYNAMICS | Descriptor: | DNA (5'-D(*AP*AP*TP*TP*GP*TP*GP*AP*GP*CP*G)-3'), DNA (5'-D(*CP*GP*CP*TP*CP*AP*CP*AP*AP*TP*T)-3'), Lac Repressor, ... | Authors: | Chuprina, V.P, Rullmann, J.A.C, Lamerichs, R.M.J.N, Van Boom, J.H, Boelens, R, Kaptein, R. | Deposit date: | 1993-03-25 | Release date: | 1994-01-31 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Structure of the complex of lac repressor headpiece and an 11 base-pair half-operator determined by nuclear magnetic resonance spectroscopy and restrained molecular dynamics. J.Mol.Biol., 234, 1993
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5DUC
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![BU of 5duc by Molmil](/molmil-images/mine/5duc) | Crystal structure of M. tuberculosis EchA6 bound to ligand GSK951A | Descriptor: | (5R,7S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide, Probable enoyl-CoA hydratase echA6 | Authors: | Cox, J.A.G, Besra, G.S, Futterer, K. | Deposit date: | 2015-09-18 | Release date: | 2016-01-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.704 Å) | Cite: | THPP target assignment reveals EchA6 as an essential fatty acid shuttle in mycobacteria. Nat Microbiol, 1, 2016
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5DUF
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![BU of 5duf by Molmil](/molmil-images/mine/5duf) | Crystal structure of M. tuberculosis EchA6 bound to ligand GSK729A | Descriptor: | (5R,7S)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid, Probable enoyl-CoA hydratase echA6 | Authors: | Cox, J.A.G, Besra, G.S, Futterer, K. | Deposit date: | 2015-09-18 | Release date: | 2016-01-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | THPP target assignment reveals EchA6 as an essential fatty acid shuttle in mycobacteria. Nat Microbiol, 1, 2016
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2WKW
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![BU of 2wkw by Molmil](/molmil-images/mine/2wkw) | Alcaligenes esterase complexed with product analogue | Descriptor: | CARBOXYLESTERASE, GLYCEROL, SULFATE ION, ... | Authors: | Bourne, P.C, Isupov, M.N, Littlechild, J.A. | Deposit date: | 2009-06-18 | Release date: | 2009-06-30 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | The Atomic-Resolution Structure of a Novel Bacterial Esterase. Structure, 8, 2000
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1H1R
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![BU of 1h1r by Molmil](/molmil-images/mine/1h1r) | Structure of human Thr160-phospho CDK2/cyclin A complexed with the inhibitor NU6086 | Descriptor: | 6-CYCLOHEXYLMETHOXY-2-(3'-CHLOROANILINO) PURINE, CELL DIVISION PROTEIN KINASE 2, CYCLIN A2 | Authors: | Davies, T.G, Noble, M.E.M, Endicott, J.A, Johnson, L.N. | Deposit date: | 2002-07-21 | Release date: | 2002-09-19 | Last modified: | 2019-10-02 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-based design of a potent purine-based cyclin-dependent kinase inhibitor. Nat. Struct. Biol., 9, 2002
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8S9K
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![BU of 8s9k by Molmil](/molmil-images/mine/8s9k) | Structure of dimeric FAM111A SPD S541A Mutant | Descriptor: | GLYCEROL, Serine protease FAM111A | Authors: | Palani, S, Alvey, J.A, Cong, A.T.Q, Schellenberg, M.J, Machida, Y. | Deposit date: | 2023-03-29 | Release date: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.72 Å) | Cite: | Dimerization-dependent serine protease activity of FAM111A prevents replication fork stalling at topoisomerase 1 cleavage complexes. Nat Commun, 15, 2024
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5RLJ
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![BU of 5rlj by Molmil](/molmil-images/mine/5rlj) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z1407673036 | Descriptor: | (2S)-2-phenylpropane-1-sulfonamide, 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 (1.879 Å) | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase. Nat Commun, 12, 2021
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5RM2
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![BU of 5rm2 by Molmil](/molmil-images/mine/5rm2) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z1741964527 | Descriptor: | 1-(diphenylmethyl)azetidin-3-ol, 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 (1.82 Å) | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase. Nat Commun, 12, 2021
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5DU6
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![BU of 5du6 by Molmil](/molmil-images/mine/5du6) | Crystal structure of M. tuberculosis EchA6 bound to ligand GSK059A. | Descriptor: | (5R,7R)-5-(4-ethylphenyl)-N-(4-fluorobenzyl)-7-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide, Probable enoyl-CoA hydratase echA6 | Authors: | Cox, J.A.G, Besra, G.S, Futterer, K. | Deposit date: | 2015-09-18 | Release date: | 2016-01-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | THPP target assignment reveals EchA6 as an essential fatty acid shuttle in mycobacteria. Nat Microbiol, 1, 2016
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