2CDX
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6SHV
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![BU of 6shv by Molmil](/molmil-images/mine/6shv) | T. cruzi FPPS in complex with 5-(4-fluorophenoxy)pyridin-2-amine | Descriptor: | 5-(4-fluoranylphenoxy)pyridin-2-amine, Farnesyl diphosphate synthase, SULFATE ION, ... | Authors: | Petrick, J.K, Muenzker, L, Schleberger, C, Cornaciu, I, Clavel, D, Marquez, J.A, Jahnke, W. | Deposit date: | 2019-08-08 | Release date: | 2020-08-26 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.808 Å) | Cite: | Targeting farnesyl pyrophosphate synthase of Trypanosoma cruzi by fragment-based lead discovery Thesis, 2019
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6CC9
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![BU of 6cc9 by Molmil](/molmil-images/mine/6cc9) | NMR data-driven model of GTPase KRas-GMPPNP:Cmpd2 complex tethered to a nanodisc | Descriptor: | (2R,4S)-4-[(5-bromo-1H-indole-3-carbonyl)amino]-2-[(4-chlorophenyl)methyl]piperidin-1-ium, 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, Apolipoprotein A-I, ... | Authors: | Fang, Z, Marshall, C.B, Nishikawa, T, Gossert, A.D, Jansen, J.M, Jahnke, W, Ikura, M. | Deposit date: | 2018-02-06 | Release date: | 2018-09-05 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | Inhibition of K-RAS4B by a Unique Mechanism of Action: Stabilizing Membrane-Dependent Occlusion of the Effector-Binding Site. Cell Chem Biol, 25, 2018
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6CCX
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![BU of 6ccx by Molmil](/molmil-images/mine/6ccx) | NMR data-driven model of GTPase KRas-GMPPNP:Cmpd2 complex tethered to a nanodisc | Descriptor: | (2R,4S)-4-[(5-bromo-1H-indole-3-carbonyl)amino]-2-[(4-chlorophenyl)methyl]piperidin-1-ium, 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, Apolipoprotein A-I, ... | Authors: | Fang, Z, Marshall, C.B, Nishikawa, T, Gossert, A.D, Jansen, J.M, Jahnke, W, Ikura, M. | Deposit date: | 2018-02-07 | Release date: | 2018-09-05 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Inhibition of K-RAS4B by a Unique Mechanism of Action: Stabilizing Membrane-Dependent Occlusion of the Effector-Binding Site. Cell Chem Biol, 25, 2018
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6CCH
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![BU of 6cch by Molmil](/molmil-images/mine/6cch) | NMR data-driven model of GTPase KRas-GMPPNP tethered to a nanodisc (E3 state) | Descriptor: | 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, Apolipoprotein A-I, GTPase KRas, ... | Authors: | Fang, Z, Marshall, C.B, Nishikawa, T, Gossert, A.D, Jansen, J.M, Jahnke, W, Ikura, M. | Deposit date: | 2018-02-07 | Release date: | 2018-08-29 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Inhibition of K-RAS4B by a Unique Mechanism of Action: Stabilizing Membrane-Dependent Occlusion of the Effector-Binding Site. Cell Chem Biol, 25, 2018
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1Y57
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![BU of 1y57 by Molmil](/molmil-images/mine/1y57) | Structure of unphosphorylated c-Src in complex with an inhibitor | Descriptor: | 4-[(4-METHYLPIPERAZIN-1-YL)METHYL]-N-{3-[(4-PYRIDIN-3-YLPYRIMIDIN-2-YL)AMINO]PHENYL}BENZAMIDE, Proto-oncogene tyrosine-protein kinase Src, SULFATE ION | Authors: | Cowan-Jacob, S.W, Fendrich, G, Manley, P.W, Jahnke, W, Fabbro, D, Liebetanz, J, Meyer, T. | Deposit date: | 2004-12-02 | Release date: | 2005-06-21 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | The Crystal Structure of a c-Src Complex in an Active Conformation Suggests Possible Steps in c-Src Activation Structure, 13, 2005
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2F7M
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![BU of 2f7m by Molmil](/molmil-images/mine/2f7m) | Crystal Structure of Unliganded Human FPPS | Descriptor: | Farnesyl Diphosphate Synthase, PHOSPHATE ION | Authors: | Rondeau, J.-M, Bitsch, F, Bourgier, E, Geiser, M, Hemmig, R, Kroemer, M, Lehmann, S, Ramage, P, Rieffel, S, Strauss, A, Green, J.R, Jahnke, W. | Deposit date: | 2005-12-01 | Release date: | 2006-02-28 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural basis for the exceptional in vivo efficacy of bisphosphonate drugs. Chemmedchem, 1, 2006
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2F8C
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![BU of 2f8c by Molmil](/molmil-images/mine/2f8c) | Crystal structure of FPPS in complex with Zoledronate | Descriptor: | Farnesyl Diphosphate Synthase, MAGNESIUM ION, PHOSPHATE ION, ... | Authors: | Rondeau, J.-M, Bitsch, F, Bourgier, E, Geiser, M, Hemmig, R, Kroemer, M, Lehmann, S, Ramage, P, Rieffel, S, Strauss, A, Green, J.R, Jahnke, W. | Deposit date: | 2005-12-02 | Release date: | 2006-02-28 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural basis for the exceptional in vivo efficacy of bisphosphonate drugs. Chemmedchem, 1, 2006
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2F92
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![BU of 2f92 by Molmil](/molmil-images/mine/2f92) | Crystal structure of human FPPS in complex with alendronate | Descriptor: | 4-AMINO-1-HYDROXYBUTANE-1,1-DIYLDIPHOSPHONATE, Farnesyl Diphosphate Synthase, PHOSPHATE ION, ... | Authors: | Rondeau, J.-M, Bitsch, F, Bourgier, E, Geiser, M, Hemmig, R, Kroemer, M, Lehmann, S, Ramage, P, Rieffel, S, Strauss, A, Green, J.R, Jahnke, W. | Deposit date: | 2005-12-05 | Release date: | 2006-02-28 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structural basis for the exceptional in vivo efficacy of bisphosphonate drugs. Chemmedchem, 1, 2006
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2F8Z
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![BU of 2f8z by Molmil](/molmil-images/mine/2f8z) | Crystal structure of human FPPS in complex with zoledronate and isopentenyl diphosphate | Descriptor: | 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE, Farnesyl Diphosphate Synthase, MAGNESIUM ION, ... | Authors: | Rondeau, J.-M, Bitsch, F, Bourgier, E, Geiser, M, Hemmig, R, Kroemer, M, Lehmann, S, Ramage, P, Rieffel, S, Strauss, A, Green, J.R, Jahnke, W. | Deposit date: | 2005-12-02 | Release date: | 2006-02-28 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structural basis for the exceptional in vivo efficacy of bisphosphonate drugs. Chemmedchem, 1, 2006
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2F89
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![BU of 2f89 by Molmil](/molmil-images/mine/2f89) | Crystal structure of human FPPS in complex with pamidronate | Descriptor: | Farnesyl Diphosphate Synthase, MANGANESE (II) ION, PAMIDRONATE, ... | Authors: | Rondeau, J.-M, Bitsch, F, Bourgier, E, Geiser, M, Hemmig, R, Kroemer, M, Lehmann, S, Ramage, P, Rieffel, S, Strauss, A, Green, J.R, Jahnke, W. | Deposit date: | 2005-12-02 | Release date: | 2006-02-28 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structural basis for the exceptional in vivo efficacy of bisphosphonate drugs. Chemmedchem, 1, 2006
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2F94
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![BU of 2f94 by Molmil](/molmil-images/mine/2f94) | Crystal structure of human FPPS in complex with ibandronate | Descriptor: | Farnesyl Diphosphate Synthase, IBANDRONATE, PHOSPHATE ION, ... | Authors: | Rondeau, J.-M, Bitsch, F, Bourgier, E, Geiser, M, Hemmig, R, Kroemer, M, Lehmann, S, Ramage, P, Rieffel, S, Strauss, A, Green, J.R, Jahnke, W. | Deposit date: | 2005-12-05 | Release date: | 2006-02-28 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Structural basis for the exceptional in vivo efficacy of bisphosphonate drugs. Chemmedchem, 1, 2006
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2F9K
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![BU of 2f9k by Molmil](/molmil-images/mine/2f9k) | Crystal structure of human FPPS in complex with Zoledronate and Zn2+ | Descriptor: | Farnesyl Diphosphate Synthase, PHOSPHATE ION, ZINC ION, ... | Authors: | Rondeau, J.-M, Bitsch, F, Bourgier, E, Geiser, M, Hemmig, R, Kroemer, M, Lehmann, S, Ramage, P, Rieffel, S, Strauss, A, Green, J.R, Jahnke, W. | Deposit date: | 2005-12-06 | Release date: | 2006-02-28 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Structural basis for the exceptional in vivo efficacy of bisphosphonate drugs. Chemmedchem, 1, 2006
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5QPM
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![BU of 5qpm by Molmil](/molmil-images/mine/5qpm) | PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000500a | Descriptor: | 1-(4-fluorophenyl)-3-(3-hydroxyphenyl)urea, 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 (1.68 Å) | Cite: | PanDDA analysis group deposition - FPPS screened against the DSI Fragment Library To Be Published
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5QQB
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![BU of 5qqb by Molmil](/molmil-images/mine/5qqb) | PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOOA000676a | Descriptor: | 8-fluoranyl-5-methyl-1,2,3,6-tetrahydro-1,5-benzodiazocin-4-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 (1.58 Å) | Cite: | PanDDA analysis group deposition - FPPS screened against the DSI Fragment Library To Be Published
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5QPD
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![BU of 5qpd by Molmil](/molmil-images/mine/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
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![BU of 5qpx by Molmil](/molmil-images/mine/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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5QPG
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![BU of 5qpg by Molmil](/molmil-images/mine/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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5QPV
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![BU of 5qpv by Molmil](/molmil-images/mine/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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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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5QPH
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![BU of 5qph by Molmil](/molmil-images/mine/5qph) | PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000315a | Descriptor: | 4-(4-ethylcyclohexyl)morpholine, 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: | 2019-04-04 | Release date: | 2020-04-29 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | PanDDA analysis group deposition - FPPS screened against the DSI Fragment Library To Be Published
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5QPU
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![BU of 5qpu by Molmil](/molmil-images/mine/5qpu) | PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000733a | Descriptor: | ACETATE ION, Farnesyl diphosphate synthase, N-[(4-phenyloxan-4-yl)methyl]acetamide, ... | 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 (1.44 Å) | Cite: | PanDDA analysis group deposition - FPPS screened against the DSI Fragment Library To Be Published
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5QPP
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![BU of 5qpp by Molmil](/molmil-images/mine/5qpp) | PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000512a | Descriptor: | 1-[2-(trifluoromethyloxy)phenyl]thiourea, 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: | 2019-04-04 | Release date: | 2020-04-29 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | PanDDA analysis group deposition - FPPS screened against the DSI Fragment Library To Be Published
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