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6W8C
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BU of 6w8c by Molmil
K2P2.1 (TREK-1):ML335 complex, 1 mM K+
Descriptor: CADMIUM ION, DODECANE, HEXADECANE, ...
Authors:Lolicato, M, Minor, D.L.
Deposit date:2020-03-20
Release date:2021-01-27
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:K 2P channel C-type gating involves asymmetric selectivity filter order-disorder transitions.
Sci Adv, 6, 2020
8CXR
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BU of 8cxr by Molmil
Crystal structure of MraY bound to a sphaerimicin analogue
Descriptor: (1S,4R,5S,6R,7S,9S,10S,11S,13S,14R)-9-[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]-14-(hexadecanoyloxy)-5,6,13-trihydroxy-8,16-dioxa-2,11-diazatricyclo[9.3.1.1~4,7~]hexadecane-10-carboxylic acid, MraYAA nanobody, Phospho-N-acetylmuramoyl-pentapeptide-transferase
Authors:Mashalidis, E.H, Lee, S.Y.
Deposit date:2022-05-22
Release date:2023-03-29
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (3.65 Å)
Cite:Synthesis of macrocyclic nucleoside antibacterials and their interactions with MraY.
Nat Commun, 13, 2022
3RKZ
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BU of 3rkz by Molmil
Discovery of a stable macrocyclic o-aminobenzamide Hsp90 inhibitor capable of significantly decreasing tumor volume in a mouse xenograft model.
Descriptor: (5R,6S)-3-(L-alanyl)-5,6,15,15,18-pentamethyl-17-oxo-2,3,4,5,6,7,14,15,16,17-decahydro-1H-12,8-(metheno)[1,5,9]triazacyclotetradecino[1,2-a]indole-9-carboxamide, Heat shock protein HSP 90-alpha
Authors:Zapf, C.W, Bloom, J.D, Li, Z, Dushin, R.G, Nittoli, T, Otteng, M, Nikitenko, A, Golas, J.M, Liu, H, Lucas, J, Boschelli, F, Vogan, E, Olland, A, Johnson, M, Levin, J.I.
Deposit date:2011-04-18
Release date:2011-07-13
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.5693 Å)
Cite:Discovery of a stable macrocyclic o-aminobenzamide Hsp90 inhibitor which significantly decreases tumor volume in a mouse xenograft model.
Bioorg.Med.Chem.Lett., 21, 2011
3Q00
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BU of 3q00 by Molmil
Bovine trypsin variant X(tripleGlu217Ile227) in complex with small molecule inhibitor
Descriptor: 2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80-HEPTACOSAOXADOOCTACONTAN-82-OL, CALCIUM ION, Cationic trypsin, ...
Authors:Tziridis, A, Neumann, P, Kolenko, P, Stubbs, M.T.
Deposit date:2010-12-15
Release date:2011-12-21
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues.
Biol.Chem., 395, 2014
3RHW
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BU of 3rhw by Molmil
C. elegans glutamate-gated chloride channel (GluCl) in complex with Fab and ivermectin
Descriptor: (2aE,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17 -oxo-3',4',5',6,6',10,11,14,15,17,17a,20,20a,20b-tetradecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacy clooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside, 2-acetamido-2-deoxy-beta-D-glucopyranose, Avermectin-sensitive glutamate-gated chloride channel GluCl alpha, ...
Authors:Hibbs, R.E, Gouaux, E.
Deposit date:2011-04-12
Release date:2011-05-25
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (3.26 Å)
Cite:Principles of activation and permeation in an anion-selective Cys-loop receptor.
Nature, 474, 2011
3RME
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BU of 3rme by Molmil
AMCase in complex with Compound 5
Descriptor: Acidic mammalian chitinase, GLYCEROL, N-ethyl-2-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
Authors:Olland, A.
Deposit date:2011-04-20
Release date:2011-08-24
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Identification and Characterization of Acidic Mammalian Chitinase Inhibitors
J.Med.Chem., 53, 2010
8EL1
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BU of 8el1 by Molmil
Structure of MBP-Mcl-1 in complex with ABBV-467
Descriptor: (7R,16R)-19,23-dichloro-10-{[2-(4-{[(2R)-1,4-dioxan-2-yl]methoxy}phenyl)pyrimidin-4-yl]methoxy}-1-(4-fluorophenyl)-20,22-dimethyl-16-[(4-methylpiperazin-1-yl)methyl]-7,8,15,16-tetrahydro-18,21-etheno-13,9-(metheno)-6,14,17-trioxa-2-thia-3,5-diazacyclononadeca[1,2,3-cd]indene-7-carboxylic acid, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose
Authors:Judge, R.A, Judd, A.S, Souers, A.J.
Deposit date:2022-09-22
Release date:2023-10-25
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.406 Å)
Cite:Selective MCL-1 inhibitor ABBV-467 is efficacious in tumor models but is associated with cardiac troponin increases in patients.
Commun Med (Lond), 3, 2023
6WIV
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BU of 6wiv by Molmil
Structure of human GABA(B) receptor in an inactive state
Descriptor: (2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-{[(9Z)-octadec-9-enoyl]oxy}propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ...
Authors:Park, J, Fu, Z, Frangaj, A, Liu, J, Mosyak, L, Shen, T, Slavkovich, V.N, Ray, K.M, Taura, J, Cao, B, Geng, Y, Zuo, H, Kou, Y, Grassucci, R, Chen, S, Liu, Z, Lin, X, Williams, J.P, Rice, W.J, Eng, E.T, Huang, R.K, Soni, R.K, Kloss, B, Yu, Z, Javitch, J.A, Hendrickson, W.A, Slesinger, P.A, Quick, M, Graziano, J, Yu, H, Fiehn, O, Clarke, O.B, Frank, J, Fan, Q.R.
Deposit date:2020-04-10
Release date:2020-07-01
Last modified:2020-08-26
Method:ELECTRON MICROSCOPY (3.3 Å)
Cite:Structure of human GABABreceptor in an inactive state.
Nature, 584, 2020
4CAS
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BU of 4cas by Molmil
Serial femtosecond crystallography structure of a photosynthetic reaction center
Descriptor: (2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-OCTAMETHYLDOTRIACONTA-2,6,10,14,18,22,26,30-OCTAENYL TRIHYDROGEN DIPHOSPHATE, 15-cis-1,2-dihydroneurosporene, BACTERIOCHLOROPHYLL A, ...
Authors:Johansson, L.C, Arnlund, D, Katona, G, White, T.A, Barty, A, DePonte, D.P, Shoeman, R.L, Wickstrand, C, Sharma, A, Williams, G.J, Aquila, A, Bogan, M.J, Caleman, C, Davidsson, J, Doak, R.B, Frank, M, Fromme, R, Galli, L, Grotjohann, I, Hunter, M.S, Kassemeyer, S, Kirian, R.A, Kupitz, C, Liang, M, Lomb, L, Malmerberg, E, Martin, A.V, Messerschmidt, M, Nass, K, Redecke, L, Seibert, M.M, Sjohamn, J, Steinbrener, J, Stellato, F, Wang, D, Wahlgren, W.Y, Weierstall, U, Westenhoff, S, Zatsepin, N.A, Boutet, S, Spence, J.C.H, Schlichting, I, Chapman, H.N, Fromme, P, Neutze, R.
Deposit date:2013-10-09
Release date:2013-12-25
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:Structure of a photosynthetic reaction centre determined by serial femtosecond crystallography.
Nat Commun, 4, 2013
4CE2
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BU of 4ce2 by Molmil
Hsp90 N-terminal domain bound to macrolactam analogues of radicicol.
Descriptor: (9E)-19-CHLORANYL-13-METHYL-16,18-BIS(OXIDANYL)-13-AZABICYCLO[13.4.0]NONADECA-1(15),9,16,18-TETRAENE-3,14-DIONE, ATP-DEPENDENT MOLECULAR CHAPERONE HSP82
Authors:Roe, S.M, Parry-Morris, S, Prodromou, C.
Deposit date:2013-11-08
Release date:2014-01-29
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.38 Å)
Cite:Synthesis of macrolactam analogues of radicicol and their binding to heat shock protein Hsp90.
Org. Biomol. Chem., 12, 2014
3RIF
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BU of 3rif by Molmil
C. elegans glutamate-gated chloride channel (GluCl) in complex with Fab, ivermectin and glutamate.
Descriptor: (2aE,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17 -oxo-3',4',5',6,6',10,11,14,15,17,17a,20,20a,20b-tetradecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacy clooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside, 2-acetamido-2-deoxy-beta-D-glucopyranose, Avermectin-sensitive glutamate-gated chloride channel GluCl alpha, ...
Authors:Hibbs, R.E, Gouaux, E.
Deposit date:2011-04-13
Release date:2011-05-25
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (3.345 Å)
Cite:Principles of activation and permeation in an anion-selective Cys-loop receptor.
Nature, 474, 2011
3R92
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BU of 3r92 by Molmil
Discovery of a macrocyclic o-aminobenzamide Hsp90 inhibitor with heterocyclic tether that shows extended biomarker activity and in vivo efficacy in a mouse xenograft model.
Descriptor: (3aR)-13,13,16-trimethyl-15-oxo-1,2,3,3a,4,5,12,14,15,17,18,19-dodecahydro-13H-10,6-(metheno)pyrrolo[2',1':3,4][1,4,9]triazacyclotetradecino[9,8-a]indole-7-carboxamide, Heat shock protein HSP 90-alpha
Authors:Zapf, C.W, Bloom, J.D, McBean, J.L, Dushin, R.G, Golas, J.M, Liu, H, Lucas, J, Boschelli, F, Vogan, E.M, Levin, J.I.
Deposit date:2011-03-24
Release date:2011-06-08
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.5801 Å)
Cite:Discovery of a macrocyclic o-aminobenzamide Hsp90 inhibitor with heterocyclic tether that shows extended biomarker activity and in vivo efficacy in a mouse xenograft model.
Bioorg.Med.Chem.Lett., 21, 2011
4CE3
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BU of 4ce3 by Molmil
Hsp90 N-terminal domain bound to macrolactam analogues of radicicol.
Descriptor: 13-Chloro-14,16-dihydroxy-2-methyl-2,3,4,5,9,10-hexahydrobenz[c][1]azacyclotetradecine-1,11(8H,12H)-dione, ATP-DEPENDENT MOLECULAR CHAPERONE HSP82
Authors:Roe, S.M, Parry-Morris, S, Prodromou, C.
Deposit date:2013-11-08
Release date:2014-01-29
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Synthesis of Macrolactam Analogues of Radicicol and Their Binding to Heat Shock Protein Hsp90.
Org.Biomol.Chem., 12, 2014
3RIA
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BU of 3ria by Molmil
C. elegans glutamate-gated chloride channel (GluCl) in complex with Fab, ivermectin and iodide.
Descriptor: (2aE,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17 -oxo-3',4',5',6,6',10,11,14,15,17,17a,20,20a,20b-tetradecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacy clooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside, Avermectin-sensitive glutamate-gated chloride channel GluCl alpha, CHLORIDE ION, ...
Authors:Hibbs, R.E, Gouaux, E.
Deposit date:2011-04-13
Release date:2011-05-25
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (3.8 Å)
Cite:Principles of activation and permeation in an anion-selective Cys-loop receptor.
Nature, 474, 2011
4BHW
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BU of 4bhw by Molmil
Structural basis for autoinhibition of the acetyltransferase activity of p300
Descriptor: HISTONE ACETYLTRANSFERASE P300, ZINC ION, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R,20R)-20-carbamoyl-3-hydroxy-2,2-dimethyl-4,8,14,22-tetraoxo-12-thia-5,9,15,21-tetraazatricos-1-yl dihydrogen diphosphate
Authors:Delvecchio, M, Gaucher, J, Aguilar-Gurrieri, C, Ortega, E, Panne, D.
Deposit date:2013-04-08
Release date:2013-08-14
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.799 Å)
Cite:Structure of the P300 Catalytic Core and Implications for Chromatin Targeting and Hat Regulation
Nat.Struct.Mol.Biol., 20, 2013
3OMJ
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BU of 3omj by Molmil
Structural Basis for Cyclic Py-Im Polyamide Allosteric Inhibition of Nuclear Receptor Binding
Descriptor: (23R,52R)-23,52-diamino-5,11,17,28,34,40,46,57-octamethyl-2,5,8,11,14,17,20,25,28,31,34,37,40,43,46,49,54,57,60,64-icosaazanonacyclo[54.2.1.1~4,7~.1~10,13~.1~16,19~.1~27,30~.1~33,36~.1~39,42~.1~45,48~]hexahexaconta-1(58),4(66),6,10(65),12,16(64),18,27(63),29,33(62),35,39(61),41,45(60),47,56(59)-hexadecaene-3,9,15,21,26,32,38,44,50,55-decone, 5'-D(*CP*(C38)P*AP*GP*TP*AP*CP*TP*GP*G)-3', CALCIUM ION
Authors:Chenoweth, D.M.
Deposit date:2010-08-27
Release date:2010-09-08
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (0.95 Å)
Cite:Structural basis for cyclic py-im polyamide allosteric inhibition of nuclear receptor binding.
J.Am.Chem.Soc., 132, 2010
3RI5
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BU of 3ri5 by Molmil
C. elegans glutamate-gated chloride channel (GluCl) in complex with Fab, ivermectin and picrotoxin
Descriptor: (1aR,2aR,3S,6R,6aS,8aS,8bR,9R)-2a-hydroxy-8b-methyl-9-(prop-1-en-2-yl)hexahydro-3,6-methano-1,5,7-trioxacyclopenta[ij]c yclopropa[a]azulene-4,8(3H)-dione, (2aE,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17 -oxo-3',4',5',6,6',10,11,14,15,17,17a,20,20a,20b-tetradecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacy clooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Hibbs, R.E, Gouaux, E.
Deposit date:2011-04-12
Release date:2011-05-25
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (3.4 Å)
Cite:Principles of activation and permeation in an anion-selective Cys-loop receptor.
Nature, 474, 2011
3R91
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BU of 3r91 by Molmil
Macrocyclic lactams as potent Hsp90 inhibitors with excellent tumor exposure and extended biomarker activity.
Descriptor: (6S)-4,6,15,15,18-pentamethyl-5,17-dioxo-2,3,4,5,6,7,14,15,16,17-decahydro-1H-12,8-(metheno)[1,4,9]triazacyclotetradecino[9,8-a]indole-9-carboxamide, Heat shock protein HSP 90-alpha
Authors:Zapf, C.W, Bloom, J.D, McBean, J.L, Dushin, R.G, Nittoli, T, Otteng, M, Ingalls, C, Golas, J.M, Liu, H, Lucas, J, Boschelli, F, Vogan, E, Hu, Y, Levin, J.I.
Deposit date:2011-03-24
Release date:2011-05-11
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.579 Å)
Cite:Macrocyclic lactams as potent Hsp90 inhibitors with excellent tumor exposure and extended biomarker activity.
Bioorg.Med.Chem.Lett., 21, 2011
3RZT
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BU of 3rzt by Molmil
Neutron structure of perdeuterated rubredoxin using rapid (14 hours) data
Descriptor: FE (III) ION, Rubredoxin
Authors:Munshi, P, Chung, C.-L, Weiss, K.L, Blakeley, M.P, Myles, D.A.A, Meilleur, F.
Deposit date:2011-05-12
Release date:2011-12-28
Last modified:2023-09-13
Method:NEUTRON DIFFRACTION (1.7504 Å)
Cite:Rapid visualization of hydrogen positions in protein neutron crystallographic structures.
Acta Crystallogr.,Sect.D, 68, 2012
7CG8
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BU of 7cg8 by Molmil
Structure of the sensor domain (short construct) of the anti-sigma factor RsgI4 in Pseudobacteroides cellulosolvens
Descriptor: 2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80-HEPTACOSAOXADOOCTACONTAN-82-OL, ACETATE ION, Anti-sigma factor RsgI, ...
Authors:Dong, S, Feng, Y.
Deposit date:2020-06-30
Release date:2021-06-30
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structure of the sensor domain of the anti-sigma factor RsgI4 in Pseudobacteroides cellulosolvens
To Be Published
8IQR
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BU of 8iqr by Molmil
Crystal structure of Anti-PEG antibody M9 Fv-clasp fragment with PEG (co-crystallization with PEG550DME)
Descriptor: 2,5,8,11,14,17,20,23,26-nonaoxaoctacosane, M9 VH-SARAH, M9 VL-SARAH
Authors:Mori, T, Teramoto, T, Liu, Y, Mori, T, Kakuta, Y.
Deposit date:2023-03-17
Release date:2024-03-20
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Comparation of structures and binding properties between two anti-polyethylene glycol antibodies induced via T cell-independent and T cell-dependent pathway
To Be Published
7DP8
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BU of 7dp8 by Molmil
Crystal structure of T2R-TTL-Cevipabulin-eribulin complex
Descriptor: (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1~3,32~.1~3,33~.1~6,9~.1~12,16~.0~18,22~.0~29,36~.0~31,35~]hentetracontan-24-one (non-preferred name), 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 6-[2,6-bis(fluoranyl)-4-[3-(methylamino)propoxy]phenyl]-5-chloranyl-N-[(2S)-1,1,1-tris(fluoranyl)propan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine, ...
Authors:Chen, L.J, Chen, Q, Yu, Y, Yang, J.H.
Deposit date:2020-12-18
Release date:2021-07-07
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.446 Å)
Cite:Cevipabulin-tubulin complex reveals a novel agent binding site on alpha-tubulin with tubulin degradation effect.
Sci Adv, 7, 2021
7D8A
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BU of 7d8a by Molmil
Crystal Structure of H3(1-13)/PHF14-PZP fusion protein
Descriptor: CALCIUM ION, Gene for histone H3 (germline gene), PHD finger protein 14, ...
Authors:Li, H, Zheng, S.
Deposit date:2020-10-07
Release date:2021-07-28
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2 Å)
Cite:Molecular basis for bipartite recognition of histone H3 by the PZP domain of PHF14.
Nucleic Acids Res., 49, 2021
7D86
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BU of 7d86 by Molmil
Crystal Structure of zebrafishPHF14-PZP
Descriptor: 1,2-ETHANEDIOL, MAGNESIUM ION, PHD finger protein 14, ...
Authors:Li, H, Zheng, S.
Deposit date:2020-10-07
Release date:2021-07-28
Last modified:2024-05-29
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:Molecular basis for bipartite recognition of histone H3 by the PZP domain of PHF14.
Nucleic Acids Res., 49, 2021
7D25
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BU of 7d25 by Molmil
Hsp90 alpha N-terminal domain in complex with a 14 compund
Descriptor: 6-chloranyl-9-[(4-methylphenyl)methyl]purin-2-amine, Heat shock protein HSP 90-alpha
Authors:Shin, S.C, Kim, E.E.
Deposit date:2020-09-15
Release date:2021-07-28
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Structural Basis for Design of New Purine-Based Inhibitors Targeting the Hydrophobic Binding Pocket of Hsp90.
Int J Mol Sci, 21, 2020

224931

数据于2024-09-11公开中

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