8ZPM
 
 | | Cryo-EM strucutre of CXCR4 complexed with antagonist AMD070 | | Descriptor: | (S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine, CHOLESTEROL, Nb6 nanobody, ... | | Authors: | Jiao, H.Z, Hu, H.L. | | Deposit date: | 2024-05-30 | | Release date: | 2025-02-26 | | Last modified: | 2025-04-02 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Structural mechanisms underlying the modulation of CXCR4 by diverse small-molecule antagonists.
Proc.Natl.Acad.Sci.USA, 122, 2025
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5G6G
 | | Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 7-((2-((Methylamino)methyl)phenoxy)methyl)quinolin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[[2-(methylaminomethyl)phenoxy]methyl]quinolin-2-amine, CHLORIDE ION, ... | | Authors: | Holden, J.K, Poulos, T.L. | | Deposit date: | 2016-06-18 | | Release date: | 2016-09-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.981 Å) | | Cite: | Targeting Bacterial Nitric Oxide Synthase with Aminoquinoline-Based Inhibitors.
Biochemistry, 55, 2016
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8OV3
 | | SARS-CoV-2 nsp10-16 methyltransferase in complex with 5-Iodotubercidin | | Descriptor: | (2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL, 1,2-ETHANEDIOL, 2'-O-methyltransferase nsp16, ... | | Authors: | Kremling, V, Sprenger, J, Oberthuer, D. | | Deposit date: | 2023-04-25 | | Release date: | 2023-05-10 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | SARS-CoV-2 methyltransferase nsp10-16 in complex with natural and drug-like purine analogs for guiding structure-based drug discovery
Elife, 2024
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5G6H
 | | Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 7-((3-(Methylamino)methyl)phenoxy)methyl)quinolin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[[3-(methylaminomethyl)phenoxy]methyl]quinolin-2-amine, CHLORIDE ION, ... | | Authors: | Holden, J.K, Poulos, T.L. | | Deposit date: | 2016-06-18 | | Release date: | 2016-09-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.911 Å) | | Cite: | Targeting Bacterial Nitric Oxide Synthase with Aminoquinoline-Based Inhibitors.
Biochemistry, 55, 2016
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4CAV
 | | Crystal structure of Aspergillus fumigatus N-myristoyl transferase in complex with myristoyl CoA and a benzofuran ligand R0-09-4879 | | Descriptor: | 3-[[3-methyl-2-[[2,3,4-tris(fluoranyl)phenoxy]methyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine, CHLORIDE ION, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, ... | | Authors: | Robinson, D.A, Fang, W, Raimi, O.G, Blair, D.E, Harrison, J, Ruda, G.F, Lockhart, D.E.A, Torrie, L.S, Wyatt, P.G, Gilbert, I.H, Van Aalten, D.M.F. | | Deposit date: | 2013-10-09 | | Release date: | 2014-09-17 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | N-Myristoyltransferase is a Cell Wall Target in Aspergillus Fumigatus.
Acs Chem.Biol., 10, 2015
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5G6L
 | | Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 7-((4-Chloro-3-((methylamino)methyl)phenoxy)methyl) quinolin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[[4-chloranyl-3-(methylaminomethyl)phenoxy]methyl]quinolin-2-amine, CHLORIDE ION, ... | | Authors: | Holden, J.K, Poulos, T.L. | | Deposit date: | 2016-06-18 | | Release date: | 2016-09-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.034 Å) | | Cite: | Targeting Bacterial Nitric Oxide Synthase with Aminoquinoline-Based Inhibitors.
Biochemistry, 55, 2016
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5KR0
 | | Protease E35D-APV | | Descriptor: | GLYCEROL, Protease E35D-APV, {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER | | Authors: | Liu, Z, Poole, K.M, Mahon, B.P, McKenna, R, Fanucci, G.E. | | Deposit date: | 2016-07-06 | | Release date: | 2016-09-21 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Effects of Hinge-region Natural Polymorphisms on Human Immunodeficiency Virus-Type 1 Protease Structure, Dynamics, and Drug Pressure Evolution.
J.Biol.Chem., 291, 2016
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5G6K
 | | Structure of Bacillus subtilis Nitric Oxide Synthase I218V in complex with 7-((3-(2-(Methylamino)ethyl)phenoxy)methyl)quinolin-2- amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[[3-[2-(methylamino)ethyl]phenoxy]methyl]quinolin-2-amine, CHLORIDE ION, ... | | Authors: | Holden, J.K, Lewis, M.C, Poulos, T.L. | | Deposit date: | 2016-06-18 | | Release date: | 2016-09-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.951 Å) | | Cite: | Targeting Bacterial Nitric Oxide Synthase with Aminoquinoline-Based Inhibitors.
Biochemistry, 55, 2016
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5G6N
 | | Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 7-((4-(Dimethylamino)methyl)phenoxy)methyl)quinolin-2- amine | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[[4-[(dimethylamino)methyl]phenoxy]methyl]quinolin-2-amine, ... | | Authors: | Holden, J.K, Poulos, T.L. | | Deposit date: | 2016-06-18 | | Release date: | 2016-09-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Targeting Bacterial Nitric Oxide Synthase with Aminoquinoline-Based Inhibitors.
Biochemistry, 55, 2016
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6SQU
 | | Crystal structure of human SHIP2 catalytic domain in complex with 1,2,4 Dimer | | Descriptor: | 5,5'-(ethane-1,2-diylbis(oxy))bis(benzene-5,4,2,1,-tetrayl)hexakisphosphate, Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 | | Authors: | Whitfield, H, Brearley, C.A, Hemmings, A.M. | | Deposit date: | 2019-09-04 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Allosteric Site on SHIP2 Identified Through Fluorescent Ligand Screening and Crystallography: A Potential New Target for Intervention.
J.Med.Chem., 64, 2021
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6VCU
 | | Homo sapiens FKBP12 protein bound with APX879 in P32 space group | | Descriptor: | ACETATE ION, N'-[(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-1,20,21-trioxo-8-(prop-2-en-1-yl)-1,3,4,5,6,8,11,12,13,14,15,16,17,18,19,20,21,23,24,25,26,26a-docosahydro-7H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosin-7-ylidene]acetohydrazide, Peptidyl-prolyl cis-trans isomerase FKBP1A | | Authors: | Gobeil, S, Spicer, L. | | Deposit date: | 2019-12-23 | | Release date: | 2020-12-16 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Leveraging Fungal and Human Calcineurin-Inhibitor Structures, Biophysical Data, and Dynamics To Design Selective and Nonimmunosuppressive FK506 Analogs.
Mbio, 12, 2021
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5FZ3
 | | Crystal structure of the catalytic domain of human JARID1B in complex with Maybridge fragment 3,6-Dihydroxybenzonorbornane (N08776b) (ligand modelled based on PANDDA event map) | | Descriptor: | (1R,4S)-1,2,3,4-tetrahydro-1,4-methanonaphthalene-5,8-diol, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Nowak, R, Krojer, T, Johansson, C, Gileadi, C, Kupinska, K, Strain-Damerell, C, Szykowska, A, Pearce, N, Talon, R, Collins, P, Burgess-Brown, N.A, Arrowsmith, C.H, Bountra, C, Edwards, A.M, von Delft, F, Brennan, P.E, Oppermann, U. | | Deposit date: | 2016-03-10 | | Release date: | 2016-03-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal Structure of the Catalytic Domain of Human Jarid1B in Complex with N08776B
To be Published
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6BA4
 | | Crystal structure of MYST acetyltransferase domain in complex with Acetyl-CoA cofactor | | Descriptor: | ACETYL COENZYME *A, Histone acetyltransferase KAT8, S-{(3S,5R,9R)-1-[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} ethanethioate, ... | | Authors: | Hermans, S.J, Chung, M.C, Peat, T.S, Baell, J.B, Thomas, T, Parker, M.W. | | Deposit date: | 2017-10-12 | | Release date: | 2018-08-01 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.949 Å) | | Cite: | Inhibitors of histone acetyltransferases KAT6A/B induce senescence and arrest tumour growth.
Nature, 560, 2018
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8ZTJ
 | | AtALMT9 with LMNG (cis1-PI4P class) | | Descriptor: | Aluminum-activated malate transporter 9, D-MALATE, PALMITIC ACID, ... | | Authors: | Lee, Y, Lee, S. | | Deposit date: | 2024-06-07 | | Release date: | 2025-03-12 | | Method: | ELECTRON MICROSCOPY (2.73 Å) | | Cite: | Structural basis for malate-driven, pore lipid-regulated activation of the Arabidopsis vacuolar anion channel ALMT9.
Nat Commun, 16, 2025
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5M80
 | | Translation initiation factor 4E in complex with (RP)-iPr-m7GppSpG mRNA 5' cap analog | | Descriptor: | Eukaryotic translation initiation factor 4E, GLYCEROL, [[[(3~{a}~{R},4~{R},6~{R},6~{a}~{R})-4-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-2,2-dimethyl-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidanyl-phosphoryl]oxy-sulfanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate | | Authors: | Warminski, M, Nowak, E, Kowalska, J, Jemielity, J, Nowotny, M. | | Deposit date: | 2016-10-28 | | Release date: | 2017-12-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Translation initiation factor 4E in complex with (RP)-iPr-m7GppSpG mRNA 5' cap analog
To Be Published
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6WIV
 | | 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: | 2024-10-09 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Structure of human GABABreceptor in an inactive state.
Nature, 584, 2020
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8PFV
 | | X-ray structure of the adduct formed upon reaction of Lysozyme with [Ru2Cl(DAniF)(O2CCH3)3] in condition A | | Descriptor: | 9,11-bis(4-methoxyphenyl)-3,7-dimethyl-2,4,6,8-tetraoxa-9,11-diaza-1$l^{4},5$l^{4}-diruthenatricyclo[3.3.3.0^{1,5}]undecane, CHLORIDE ION, Lysozyme C, ... | | Authors: | Teran, A, Ferraro, G, Merlino, A. | | Deposit date: | 2023-06-16 | | Release date: | 2023-07-19 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Charge effect in protein metalation reactions by diruthenium complexes
Inorg Chem Front, 2023
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8PCX
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5MF4
 | | Tubulin-Dictyostatin complex | | Descriptor: | (3~{Z},5~{E},7~{R},8~{S},10~{S},11~{Z},13~{S},14~{R},15~{S},17~{S},20~{R},21~{S},22~{S})-22-[(2~{S},3~{Z})-hexa-3,5-dien-2-yl]-7,13,15,17,21-pentamethyl-8,10,14,20-tetrakis(oxidanyl)-1-oxacyclodocosa-3,5,11-trien-2-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Trigili, C, Barasoain, I, Sanchez-Murcia, P.A, Bargsten, K, Redondo-Horcajo, M, Nogales, A, Gardner, N.M, Meyer, A, Naylor, G.J, Gomez-Rubio, E, Gago, F, Steinmetz, M.O, Paterson, I, Prota, A.E, Diaz, J.F. | | Deposit date: | 2016-11-17 | | Release date: | 2017-09-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural Determinants of the Dictyostatin Chemotype for Tubulin Binding Affinity and Antitumor Activity Against Taxane- and Epothilone-Resistant Cancer Cells.
ACS Omega, 1, 2016
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6A93
 | | Crystal structure of 5-HT2AR in complex with risperidone | | Descriptor: | 3-[2-[4-(6-fluoranyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one, 5-hydroxytryptamine receptor 2A,Soluble cytochrome b562, CHOLESTEROL, ... | | Authors: | Kimura, T.K, Asada, H, Inoue, A, Kadji, F.M.N, Im, D, Mori, C, Arakawa, T, Hirata, K, Nomura, Y, Nomura, N, Aoki, J, Iwata, S, Shimamura, T. | | Deposit date: | 2018-07-11 | | Release date: | 2019-02-13 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structures of the 5-HT2Areceptor in complex with the antipsychotics risperidone and zotepine.
Nat.Struct.Mol.Biol., 26, 2019
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8UGL
 | | High resolution in-situ structure of complex IV in respiratory supercomplex | | Descriptor: | (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(STEAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14-TETRAENOATE, (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE, ... | | Authors: | Zheng, W, Zhu, J, Zhang, K. | | Deposit date: | 2023-10-05 | | Release date: | 2024-06-19 | | Last modified: | 2024-11-06 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | High-resolution in situ structures of mammalian respiratory supercomplexes.
Nature, 631, 2024
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5JD7
 | | PKG I's Carboxyl Terminal Cyclic Nucleotide Binding Domain (CNB-B) in a complex with PET-cGMP | | Descriptor: | 3-[(2S,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-phenyl-3,4-dihydro-9H-imidazo[1,2-a]purin-9-one, cGMP-dependent protein kinase 1 | | Authors: | Campbell, J.C, Sankaran, B, Kim, C.W. | | Deposit date: | 2016-04-15 | | Release date: | 2017-08-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.749 Å) | | Cite: | Structural Basis of Analog Specificity in PKG I and II.
ACS Chem. Biol., 12, 2017
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5JDT
 | | Structure of Spin-labelled T4 lysozyme mutant L118C-R1 at 100K | | Descriptor: | AZIDE ION, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | | Authors: | Loll, B, Consentius, P, Gohlke, U, Mueller, R, Kaupp, M, Heinemann, U, Wahl, M.C, Risse, T. | | Deposit date: | 2016-04-17 | | Release date: | 2016-09-28 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Tracking Transient Conformational States of T4 Lysozyme at Room Temperature Combining X-ray Crystallography and Site-Directed Spin Labeling.
J.Am.Chem.Soc., 138, 2016
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5FL1
 | | Structure of a hydrolase with an inhibitor | | Descriptor: | (3~{a}~{R},5~{R},6~{S},7~{R},7~{a}~{R})-5-(hydroxymethyl)-2-(prop-2-enylamino)-5,6,7,7~{a}-tetrahydro-3~{a}~{H}-pyrano[3,2-d][1,3]thiazole-6,7-diol, 1,2-ETHANEDIOL, CALCIUM ION, ... | | Authors: | Cekic, N, Heinonen, J.E, Stubbs, K.A, Roth, C, McEachern, E.J, Davies, G.J, Vocadlo, D.J. | | Deposit date: | 2015-10-20 | | Release date: | 2016-08-31 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Analysis of transition state mimicry by tight binding aminothiazoline inhibitors provides insight into catalysis by humanO-GlcNAcase.
Chem Sci, 7, 2016
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6WEG
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