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8TBJ
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BU of 8tbj by Molmil
Tricomplex of RMC-7977, KRAS G12A, and CypA
Descriptor: (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide, 1,2-ETHANEDIOL, GLYCEROL, ...
Authors:Tomlinson, A.C.A, Chen, A, Knox, J.E, Yano, J.K.
Deposit date:2023-06-28
Release date:2024-02-07
Last modified:2024-06-05
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Concurrent inhibition of oncogenic and wild-type RAS-GTP for cancer therapy.
Nature, 629, 2024
8TBK
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Tricomplex of RMC-7977, KRAS G12C, and CypA
Descriptor: (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide, GTPase KRas, MAGNESIUM ION, ...
Authors:Tomlinson, A.C.A, Chen, A, Knox, J.E, Yano, J.K.
Deposit date:2023-06-28
Release date:2024-02-07
Last modified:2024-06-05
Method:X-RAY DIFFRACTION (1.26 Å)
Cite:Concurrent inhibition of oncogenic and wild-type RAS-GTP for cancer therapy.
Nature, 629, 2024
8TBI
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BU of 8tbi by Molmil
Tricomplex of RMC-7977, NRAS WT, and CypA
Descriptor: (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide, GTPase NRas, MAGNESIUM ION, ...
Authors:Tomlinson, A.C.A, Chen, A, Knox, J.E, Yano, J.K.
Deposit date:2023-06-28
Release date:2024-02-07
Last modified:2024-06-05
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:Concurrent inhibition of oncogenic and wild-type RAS-GTP for cancer therapy.
Nature, 629, 2024
8TBF
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BU of 8tbf by Molmil
Tricomplex of RMC-7977, KRAS WT, and CypA
Descriptor: (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide, 1,2-ETHANEDIOL, GTPase KRas, ...
Authors:Tomlinson, A.C.A, Chen, A, Knox, J.E, Yano, J.K.
Deposit date:2023-06-28
Release date:2024-02-07
Last modified:2024-06-05
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Concurrent inhibition of oncogenic and wild-type RAS-GTP for cancer therapy.
Nature, 629, 2024
8TBL
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BU of 8tbl by Molmil
Tricomplex of RMC-7977, KRAS G12D, and CypA
Descriptor: (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide, GTPase KRas, MAGNESIUM ION, ...
Authors:Tomlinson, A.C.A, Chen, A, Knox, J.E, Yano, J.K.
Deposit date:2023-06-28
Release date:2024-02-07
Last modified:2024-06-05
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Concurrent inhibition of oncogenic and wild-type RAS-GTP for cancer therapy.
Nature, 629, 2024
8TBM
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BU of 8tbm by Molmil
Tricomplex of RMC-7977, KRAS G12V, and CypA
Descriptor: (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide, GLYCEROL, GTPase KRas, ...
Authors:Tomlinson, A.C.A, Chen, A, Knox, J.E, Yano, J.K.
Deposit date:2023-06-28
Release date:2024-02-07
Last modified:2024-06-05
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:Concurrent inhibition of oncogenic and wild-type RAS-GTP for cancer therapy.
Nature, 629, 2024
8TBN
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BU of 8tbn by Molmil
Tricomplex of RMC-7977, KRAS G12S, and CypA
Descriptor: (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide, GTPase KRas, MAGNESIUM ION, ...
Authors:Tomlinson, A.C.A, Chen, A, Knox, J.E, Yano, J.K.
Deposit date:2023-06-28
Release date:2024-02-07
Last modified:2024-06-05
Method:X-RAY DIFFRACTION (1.46 Å)
Cite:Concurrent inhibition of oncogenic and wild-type RAS-GTP for cancer therapy.
Nature, 629, 2024
8T6L
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BU of 8t6l by Molmil
Cryo-EM structure of rat cardiac sodium channel NaV1.5 with batrachotoxin analog BTX-B
Descriptor: (1R)-1-[(5aR,7aR,9R,11aS,11bS,12R,13aR)-9,12-dihydroxy-2,11a-dimethyl-1,2,3,4,7a,8,9,10,11,11a,12,13-dodecahydro-7H-9,11b-epoxy-13a,5a-prop[1]enophenanthro[2,1-f][1,4]oxazepin-14-yl]ethyl benzoate, (3beta,14beta,17beta,25R)-3-[4-methoxy-3-(methoxymethyl)butoxy]spirost-5-en, 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine, ...
Authors:Tonggu, L, Wisedchaisri, G, Gamal El-Din, T.M, Zheng, N, Catterall, W.A.
Deposit date:2023-06-16
Release date:2024-03-06
Last modified:2024-03-27
Method:ELECTRON MICROSCOPY (3.3 Å)
Cite:Dual receptor-sites reveal the structural basis for hyperactivation of sodium channels by poison-dart toxin batrachotoxin.
Nat Commun, 15, 2024
6O5G
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BU of 6o5g by Molmil
Calmodulin in complex with isomalbrancheamide D
Descriptor: (5aS,12aS,13aS)-9-bromo-8-chloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7 ,6-b]carbazol-14-one, CALCIUM ION, Calmodulin-1, ...
Authors:Beyett, T.S, Fraley, A.E, Tesmer, J.J.G.
Deposit date:2019-03-02
Release date:2019-08-07
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Perturbation of the interactions of calmodulin with GRK5 using a natural product chemical probe.
Proc.Natl.Acad.Sci.USA, 116, 2019
6OT0
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BU of 6ot0 by Molmil
Structure of human Smoothened-Gi complex
Descriptor: 17-[3-(3,3-DIMETHYL-OXIRANYL)-1-METHYL-PROPYL]-10,13-DIMETHYL-2,3,4,7,8,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-OL, Fab heavy chain, Fab light chain, ...
Authors:Qi, X, Li, X.
Deposit date:2019-05-02
Release date:2019-06-12
Last modified:2019-12-18
Method:ELECTRON MICROSCOPY (3.9 Å)
Cite:Cryo-EM structure of oxysterol-bound human Smoothened coupled to a heterotrimeric Gi.
Nature, 571, 2019
6OQD
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BU of 6oqd by Molmil
Crystal structure of Mcl1 with inhibitor 8
Descriptor: (4S,7aR,9aR,10S,15R)-6'-chloro-10-hydroxy-15-methyl-3',4',7a,8,9,9a,10,11,12,13,14,15-dodecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)-16lambda~6~-cyclobuta[i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-4,1'-naphthalene]-16,16,18(7H,17H)-trione, Induced myeloid leukemia cell differentiation protein Mcl-1
Authors:Huang, X.
Deposit date:2019-04-26
Release date:2019-05-15
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:AMG 176, a Selective MCL1 Inhibitor, Is Effective in Hematologic Cancer Models Alone and in Combination with Established Therapies.
Cancer Discov, 8, 2018
3SUD
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BU of 3sud by Molmil
Crystal structure of NS3/4A protease in complex with MK-5172
Descriptor: (1aR,5S,8S,10R,22aR)-5-tert-butyl-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-14-methoxy-3,6-di oxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadec ino[11,12-b]quinoxaline-8-carboxamide, NS3 protease, NS4A protein, ...
Authors:Schiffer, C.A, Romano, K.P.
Deposit date:2011-07-11
Release date:2012-09-19
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:The Molecular Basis of Drug Resistance against Hepatitis C Virus NS3/4A Protease Inhibitors.
Plos Pathog., 8, 2012
3T6A
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BU of 3t6a by Molmil
Structure of the C-terminal domain of BCAR3
Descriptor: (20S)-2,5,8,11,14,17-HEXAMETHYL-3,6,9,12,15,18-HEXAOXAHENICOSANE-1,20-DIOL, Breast cancer anti-estrogen resistance protein 3, UNKNOWN ATOM OR ION
Authors:Mace, P.D, Robinson, H, Riedl, S.J.
Deposit date:2011-07-28
Release date:2011-11-23
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:NSP-Cas protein structures reveal a promiscuous interaction module in cell signaling.
Nat.Struct.Mol.Biol., 18, 2011
3T6D
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BU of 3t6d by Molmil
Crystal Structure of the Reaction Centre from Blastochloris viridis strain DSM 133 (ATCC 19567) substrain-08
Descriptor: (2S,3R)-heptane-1,2,3-triol, 15-cis-1,2-dihydroneurosporene, BACTERIOCHLOROPHYLL B, ...
Authors:Roszak, A.W, Gardiner, A.T, Isaacs, N.W, Cogdell, R.J.
Deposit date:2011-07-28
Release date:2011-11-23
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:New insights into the structure of the reaction centre from Blastochloris viridis: evolution in the laboratory.
Biochem.J., 442, 2012
3T8W
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BU of 3t8w by Molmil
A bestatin-based chemical biology strategy reveals distinct roles for malaria M1- and M17-family aminopeptidases
Descriptor: CARBONATE ION, M17 leucyl aminopeptidase, N-((2R,3S,6S,18S,21S)-2-amino-18-(4-benzoylbenzyl)-21-carbamoyl-3-hydroxy-6-(naphthalen-2-ylmethyl)-4,7,16,19-tetraoxo-1-phenyl-11,14-dioxa-5,8,17,20-tetraazapentacosan-25-yl)hex-5-ynamide, ...
Authors:McGowan, S, Klemba, M, Greebaum, D.C.
Deposit date:2011-08-01
Release date:2011-09-28
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2 Å)
Cite:Bestatin-based chemical biology strategy reveals distinct roles for malaria M1- and M17-family aminopeptidases
Proc.Natl.Acad.Sci.USA, 108, 2011
6OQB
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BU of 6oqb by Molmil
Co-crystal structure of Mcl1 with inhibitor 10
Descriptor: (4S,7aR,9aR,10S,11E,15R)-6'-chloro-15-ethyl-10-hydroxy-3',4',7a,8,9,9a,10,13,14,15-decahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)-16lambda~6~-cyclobuta[i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-4,1'-naphthalene]-16,16,18(7H,17H)-trione, Induced myeloid leukemia cell differentiation protein Mcl-1
Authors:Huang, X.
Deposit date:2019-04-26
Release date:2019-05-15
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:AMG 176, a Selective MCL1 Inhibitor, Is Effective in Hematologic Cancer Models Alone and in Combination with Established Therapies.
Cancer Discov, 8, 2018
3SLZ
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BU of 3slz by Molmil
The crystal structure of XMRV protease complexed with TL-3
Descriptor: FORMIC ACID, SODIUM ION, benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate, ...
Authors:Li, M, Gustchina, A, Wlodawer, A.
Deposit date:2011-06-27
Release date:2011-10-12
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Structural and biochemical characterization of the inhibitor complexes of xenotropic murine leukemia virus-related virus protease.
Febs J., 278, 2011
3SU5
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BU of 3su5 by Molmil
Crystal structure of NS3/4A protease variant D168A in complex with vaniprevir
Descriptor: (5R,7S,10S)-10-tert-butyl-N-{(1R,2R)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethylcyclopropyl}-15,15-dimethyl-3,9,12-trioxo-6,7,9,10,11,12,14,15,16,17,18,19-dodecahydro-1H,5H-2,23:5,8-dimethano-4,13,2,8,11-benzodioxatriazacyclohenicosine-7(3H)-carboxamide, NS3 protease, NS4A protein, ...
Authors:Schiffer, C.A, Romano, K.P.
Deposit date:2011-07-11
Release date:2012-09-05
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:The Molecular Basis of Drug Resistance against Hepatitis C Virus NS3/4A Protease Inhibitors.
Plos Pathog., 8, 2012
3SU0
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BU of 3su0 by Molmil
Crystal structure of NS3/4A protease variant R155K in complex with danoprevir
Descriptor: (2R,6S,12Z,13aS,14aR,16aS)-6-[(tert-butoxycarbonyl)amino]-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8 ,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl 4-fluoro-2H-isoindole-2-carboxylate, Genome polyprotein, SULFATE ION, ...
Authors:Schiffer, C.A, Romano, K.P.
Deposit date:2011-07-11
Release date:2012-09-05
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.159 Å)
Cite:The Molecular Basis of Drug Resistance against Hepatitis C Virus NS3/4A Protease Inhibitors.
Plos Pathog., 8, 2012
7QYN
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BU of 7qyn by Molmil
Mus musculus acetylcholinesterase in complex with 2-((hydroxyimino)methyl)-1-(5-(4-methyl-3-nitrobenzamido)pentyl)pyridinium
Descriptor: 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, 2-(2-METHOXYETHOXY)ETHANOL, 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL, ...
Authors:Forsgren, N, Lindgren, C, Edvinsson, L, Linusson, A, Ekstrom, F.
Deposit date:2022-01-28
Release date:2022-04-27
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Broad-Spectrum Antidote Discovery by Untangling the Reactivation Mechanism of Nerve-Agent-Inhibited Acetylcholinesterase.
Chemistry, 28, 2022
7R4E
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BU of 7r4e by Molmil
RVX-inhibited acetylcholinesterase in complex with 2-((hydroxyimino)methyl)-1-(5-(4-methyl-3-nitrobenzamido)pentyl)pyridinium
Descriptor: 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, 2-(2-METHOXYETHOXY)ETHANOL, 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL, ...
Authors:Forsgren, N, Lindgren, C, Edvinsson, L, Linusson, A, Ekstrom, F.
Deposit date:2022-02-08
Release date:2022-04-27
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (3.00001168 Å)
Cite:Broad-Spectrum Antidote Discovery by Untangling the Reactivation Mechanism of Nerve-Agent-Inhibited Acetylcholinesterase.
Chemistry, 28, 2022
7R2F
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BU of 7r2f by Molmil
Structure of tabun inhibited acetylcholinesterase in complex with 2-((hydroxyimino)methyl)-1-(5-(4-methyl-3-nitrobenzamido)pentyl)pyridinium
Descriptor: 2,5,8,11,14,17,20,23-OCTAOXAPENTACOSAN-25-OL, 2-(2-METHOXYETHOXY)ETHANOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Forsgren, N, Lindgren, C, Edvinsson, L, Linusson, A, Ekstrom, F.
Deposit date:2022-02-04
Release date:2022-04-27
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Broad-Spectrum Antidote Discovery by Untangling the Reactivation Mechanism of Nerve-Agent-Inhibited Acetylcholinesterase.
Chemistry, 28, 2022
7R3C
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BU of 7r3c by Molmil
VX-inhibited acetylcholinesterase in complex with 2-((hydroxyimino)methyl)-1-(5-(4-methyl-3-nitrobenzamido)pentyl)pyridinium
Descriptor: 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, 2-(2-METHOXYETHOXY)ETHANOL, 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL, ...
Authors:Forsgren, N, Lindgren, C, Edvinsson, L, Linusson, A, Ekstrom, F.
Deposit date:2022-02-07
Release date:2022-04-27
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.40000415 Å)
Cite:Broad-Spectrum Antidote Discovery by Untangling the Reactivation Mechanism of Nerve-Agent-Inhibited Acetylcholinesterase.
Chemistry, 28, 2022
7R0A
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BU of 7r0a by Molmil
Structure of sarin phosphonylated acetylcholinesterase in complex with 2-((hydroxyimino)methyl)-1-(5-(4-methyl-3-nitrobenzamido)pentyl)pyridinium
Descriptor: 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, 2-(2-METHOXYETHOXY)ETHANOL, 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL, ...
Authors:Forsgren, N, Lindgren, C, Edvinsson, L, Linusson, A, Ekstrom, F.
Deposit date:2022-02-01
Release date:2022-04-27
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Broad-Spectrum Antidote Discovery by Untangling the Reactivation Mechanism of Nerve-Agent-Inhibited Acetylcholinesterase.
Chemistry, 28, 2022
6OQC
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BU of 6oqc by Molmil
Crystal structure of Mcl1 with inhibitor 9
Descriptor: (4S,7aR,9aR,10S,11E,15R)-6'-chloro-10-hydroxy-15-methyl-3',4',7a,8,9,9a,10,13,14,15-decahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)-16lambda~6~-cyclobuta[i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-4,1'-naphthalene]-16,16,18(7H,17H)-trione, Induced myeloid leukemia cell differentiation protein Mcl-1
Authors:Huang, X.
Deposit date:2019-04-26
Release date:2019-05-15
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:AMG 176, a Selective MCL1 Inhibitor, Is Effective in Hematologic Cancer Models Alone and in Combination with Established Therapies.
CANCER DISCOV, 8, 2018

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