7RKP
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![BU of 7rkp by Molmil](/molmil-images/mine/7rkp) | The crystal structure of I38T mutant PA endonuclease (2009/H1N1/CALIFORNIA) in complex with cyclic compound SJ001034733 | Descriptor: | (5R)-5-hydroxy-16,21-dioxa-3,8,28-triazatetracyclo[20.3.1.1~2,6~.1~11,15~]octacosa-1(26),2,6(28),11(27),12,14,22,24-octaene-4,7-dione, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ... | Authors: | Cuypers, M.G, Slavish, J.P, Rankovic, Z, White, S.W. | Deposit date: | 2021-07-22 | Release date: | 2022-07-27 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.36 Å) | Cite: | Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential. Eur.J.Med.Chem., 247, 2023
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7E2Y
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![BU of 7e2y by Molmil](/molmil-images/mine/7e2y) | Serotonin-bound Serotonin 1A (5-HT1A) receptor-Gi protein complex | Descriptor: | CHOLESTEROL, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Xu, P, Huang, S, Zhang, H, Mao, C, Zhou, X.E, Shen, D.D, Jiang, Y, Zhang, Y, Xu, H.E. | Deposit date: | 2021-02-07 | Release date: | 2021-04-14 | Last modified: | 2021-04-28 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Structural insights into the lipid and ligand regulation of serotonin receptors. Nature, 592, 2021
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7E2Z
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![BU of 7e2z by Molmil](/molmil-images/mine/7e2z) | Aripiprazole-bound serotonin 1A (5-HT1A) receptor-Gi protein complex | Descriptor: | 7-[4-[4-[2,3-bis(chloranyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one, CHOLESTEROL, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | Authors: | Xu, P, Huang, S, Zhang, H, Mao, C, Zhou, X.E, Shen, D.D, Jiang, Y, Zhang, Y, Xu, H.E. | Deposit date: | 2021-02-07 | Release date: | 2021-04-14 | Last modified: | 2021-04-28 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Structural insights into the lipid and ligand regulation of serotonin receptors. Nature, 592, 2021
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7E2X
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![BU of 7e2x by Molmil](/molmil-images/mine/7e2x) | Apo serotonin 1A (5-HT1A) receptor-Gi protein complex | Descriptor: | CHOLESTEROL, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Xu, P, Huang, S, Zhang, H, Mao, C, Zhou, X.E, Shen, D.D, Jiang, Y, Zhang, Y, Xu, H.E. | Deposit date: | 2021-02-07 | Release date: | 2021-04-14 | Last modified: | 2021-04-28 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Structural insights into the lipid and ligand regulation of serotonin receptors. Nature, 592, 2021
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6OO9
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![BU of 6oo9 by Molmil](/molmil-images/mine/6oo9) | Human CYP3A4 bound to a drug mibefradil | Descriptor: | (1S,2S)-2-(2-{[3-(1H-benzimidazol-2-yl)propyl](methyl)amino}ethyl)-6-fluoro-1-(propan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl methoxyacetate, 1,2-ETHANEDIOL, Cytochrome P450 3A4, ... | Authors: | Sevrioukova, I.F. | Deposit date: | 2019-04-22 | Release date: | 2019-09-11 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structural Insights into the Interaction of Cytochrome P450 3A4 with Suicide Substrates: Mibefradil, Azamulin and 6',7'-Dihydroxybergamottin. Int J Mol Sci, 20, 2019
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8IGG
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![BU of 8igg by Molmil](/molmil-images/mine/8igg) | |
6YOX
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![BU of 6yox by Molmil](/molmil-images/mine/6yox) | |
8ERA
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![BU of 8era by Molmil](/molmil-images/mine/8era) | RMC-5552 in complex with mTORC1 and FKBP12 | Descriptor: | (3S,5R,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-5,9,27-trihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone, 1-[6-{[(3M)-4-amino-3-(2-amino-1,3-benzoxazol-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-3,4-dihydroisoquinolin-2(1H)-yl]-3-hydroxypropan-1-one, Peptidyl-prolyl cis-trans isomerase FKBP1A, ... | Authors: | Tomlinson, A.C.A, Yano, J.K. | Deposit date: | 2022-10-11 | Release date: | 2022-12-28 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (2.86 Å) | Cite: | Discovery of RMC-5552, a Selective Bi-Steric Inhibitor of mTORC1, for the Treatment of mTORC1-Activated Tumors. J.Med.Chem., 66, 2023
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7SHF
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![BU of 7shf by Molmil](/molmil-images/mine/7shf) | Cryo-EM structure of GPR158 coupled to the RGS7-Gbeta5 complex | Descriptor: | (2S)-1-{[(S)-hydroxy{[(1s,2R,3R,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate, 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, CHOLESTEROL, ... | Authors: | Patil, D.N, Singh, S, Singh, A.K, Martemyanov, K.A. | Deposit date: | 2021-10-08 | Release date: | 2021-12-01 | Last modified: | 2022-01-19 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Cryo-EM structure of human GPR158 receptor coupled to the RGS7-G beta 5 signaling complex. Science, 375, 2022
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8CH9
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![BU of 8ch9 by Molmil](/molmil-images/mine/8ch9) | Crystal structure of arsenite oxidase from Alcaligenes faecalis (Af Aio) bound to arsenic oxyanion | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE, ARSENATE, ... | Authors: | Engrola, F, Correia, M.A.S, Romao, M.J, Santos-Silva, T. | Deposit date: | 2023-02-07 | Release date: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Crystal structure of arsenite oxidase from Alcaligenes faecalis (Af Aio) bound to arsenic oxyanion To Be Published
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8V24
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![BU of 8v24 by Molmil](/molmil-images/mine/8v24) | LapB cytoplasmic domain in complex with LpxC | Descriptor: | ACETATE ION, Lipopolysaccharide assembly protein B, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ... | Authors: | Mi, W, Shu, S. | Deposit date: | 2023-11-21 | Release date: | 2024-04-24 | Last modified: | 2024-05-08 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | Dual function of LapB (YciM) in regulating Escherichia coli lipopolysaccharide synthesis. Proc.Natl.Acad.Sci.USA, 121, 2024
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3M79
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![BU of 3m79 by Molmil](/molmil-images/mine/3m79) | |
7KBJ
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![BU of 7kbj by Molmil](/molmil-images/mine/7kbj) | Co-crystal structure of alpha glucosidase with compound 9 | Descriptor: | (1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-{[2-(2-{[2-nitro-4-(triazan-1-yl)phenyl]amino}ethoxy)ethyl]amino}cyclohexane-1,2,3,4-tetrol, 1,2-ETHANEDIOL, CALCIUM ION, ... | Authors: | Karade, S.S, Mariuzza, R.A. | Deposit date: | 2020-10-02 | Release date: | 2021-10-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | N-Substituted Valiolamine Derivatives as Potent Inhibitors of Endoplasmic Reticulum alpha-Glucosidases I and II with Antiviral Activity. J.Med.Chem., 64, 2021
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7KBR
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![BU of 7kbr by Molmil](/molmil-images/mine/7kbr) | Co-crystal structure of alpha glucosidase with compound 10 | Descriptor: | 1,2-ETHANEDIOL, 2-{[2-nitro-4-(triazan-1-yl)phenyl]amino}ethyl (2-{[(1S,2S,3R,4S,5S)-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)cyclohexyl]amino}ethyl)carbamate, CALCIUM ION, ... | Authors: | Karade, S.S, Mariuzza, R.A. | Deposit date: | 2020-10-02 | Release date: | 2021-10-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | N-Substituted Valiolamine Derivatives as Potent Inhibitors of Endoplasmic Reticulum alpha-Glucosidases I and II with Antiviral Activity. J.Med.Chem., 64, 2021
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1ULF
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![BU of 1ulf by Molmil](/molmil-images/mine/1ulf) | CGL2 in complex with Blood Group A tetrasaccharide | Descriptor: | alpha-L-fucopyranose-(1-2)-[2-acetamido-2-deoxy-alpha-D-galactopyranose-(1-3)]beta-D-galactopyranose-(1-4)-beta-D-glucopyranose, galectin-2 | Authors: | Walser, P.J, Haebel, P.W, Kuenzler, M, Kues, U, Aebi, M, Ban, N. | Deposit date: | 2003-09-12 | Release date: | 2004-04-20 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.36 Å) | Cite: | Structure and Functional Analysis of the Fungal Galectin CGL2 STRUCTURE, 12, 2004
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1F74
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![BU of 1f74 by Molmil](/molmil-images/mine/1f74) | CRYSTAL STRUCTURE ANALYSIS OF N-ACETYLNEURAMINATE LYASE FROM HAEMOPHILUS INFLUENZAE: CRYSTAL FORM II COMPLEXED WITH 4-DEOXY-SIALIC ACID | Descriptor: | 6,7,8,9-TETRAHYDROXY-5-METHYLCARBOXAMIDO-2-OXONONANOIC ACID, CHLORIDE ION, GLYCEROL, ... | Authors: | Barbosa, J.A.R.G, Smith, B.J, DeGori, R, Lawrence, M.C. | Deposit date: | 2000-06-26 | Release date: | 2000-11-22 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Active site modulation in the N-acetylneuraminate lyase sub-family as revealed by the structure of the inhibitor-complexed Haemophilus influenzae enzyme. J.Mol.Biol., 303, 2000
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1F7B
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![BU of 1f7b by Molmil](/molmil-images/mine/1f7b) | CRYSTAL STRUCTURE ANALYSIS OF N-ACETYLNEURAMINATE LYASE FROM HAEMOPHILUS INFLUENZAE: CRYSTAL FORM II IN COMPLEX WITH 4-OXO-SIALIC ACID | Descriptor: | 4,4,6,7,8,9-HEXAHYDROXY-5-METHYLCARBOXAMIDONONANOIC ACID, 6,7,8,9-TETRAHYDROXY-5-METHYLCARBOXAMIDO-4-OXONONANOIC ACID, CHLORIDE ION, ... | Authors: | Barbosa, J.A.R.G, Smith, B.J, DeGori, R, Lawrence, M.C. | Deposit date: | 2000-06-26 | Release date: | 2000-11-22 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Active site modulation in the N-acetylneuraminate lyase sub-family as revealed by the structure of the inhibitor-complexed Haemophilus influenzae enzyme. J.Mol.Biol., 303, 2000
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2Q69
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![BU of 2q69 by Molmil](/molmil-images/mine/2q69) | Crystal Structure of Nak channel D66N mutant | Descriptor: | CALCIUM ION, Potassium channel protein, SODIUM ION | Authors: | Alam, A, Shi, N, Jiang, Y. | Deposit date: | 2007-06-04 | Release date: | 2007-10-02 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural insight into Ca2+ specificity in tetrameric cation channels. Proc.Natl.Acad.Sci.Usa, 104, 2007
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2Q6A
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![BU of 2q6a by Molmil](/molmil-images/mine/2q6a) | Crystal Structure of Nak channel D66E mutant | Descriptor: | CALCIUM ION, Potassium channel protein, SODIUM ION | Authors: | Alam, A, Shi, N, Jiang, Y. | Deposit date: | 2007-06-04 | Release date: | 2007-10-02 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structural insight into Ca2+ specificity in tetrameric cation channels. Proc.Natl.Acad.Sci.Usa, 104, 2007
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1Q83
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![BU of 1q83 by Molmil](/molmil-images/mine/1q83) | Crystal structure of the mouse acetylcholinesterase-TZ2PA6 syn complex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYDRO-9-ACRIDINYL)AMINO]ETHYL]-1H-1,2,3-TRIAZOL-5-YL]HEXYL]-PHENANTHRIDINIUM, Acetylcholinesterase, ... | Authors: | Bourne, Y, Kolb, H.C, Radic, Z, Sharpless, K.B, Taylor, P, Marchot, P. | Deposit date: | 2003-08-20 | Release date: | 2004-02-10 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Freeze-frame inhibitor captures acetylcholinesterase in a unique conformation. Proc.Natl.Acad.Sci.Usa, 101, 2004
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7NYF
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![BU of 7nyf by Molmil](/molmil-images/mine/7nyf) | 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-131 | Descriptor: | 14-3-3 protein sigma, 4-[(3~{S})-3-oxidanylpiperidin-1-yl]sulfonylbenzaldehyde, CHLORIDE ION, ... | Authors: | Wolter, M, Ottmann, C. | Deposit date: | 2021-03-22 | Release date: | 2021-06-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach. J.Med.Chem., 64, 2021
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7NZ6
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![BU of 7nz6 by Molmil](/molmil-images/mine/7nz6) | 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-125 | Descriptor: | 14-3-3 protein sigma, 4-[4-(2-methoxyethyl)piperazin-1-yl]sulfonylbenzaldehyde, CALCIUM ION, ... | Authors: | Wolter, M, Ottmann, C. | Deposit date: | 2021-03-23 | Release date: | 2021-06-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach. J.Med.Chem., 64, 2021
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7O3F
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![BU of 7o3f by Molmil](/molmil-images/mine/7o3f) | 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-117 | Descriptor: | 1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane, 14-3-3 protein sigma, CHLORIDE ION, ... | Authors: | Wolter, M, Ottmann, C. | Deposit date: | 2021-04-01 | Release date: | 2021-06-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach. J.Med.Chem., 64, 2021
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7NVI
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![BU of 7nvi by Molmil](/molmil-images/mine/7nvi) | 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-186 | Descriptor: | 14-3-3 protein sigma, 4-[(7-chloranyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzaldehyde, CHLORIDE ION, ... | Authors: | Wolter, M, Ottmann, C. | Deposit date: | 2021-03-15 | Release date: | 2021-06-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach. J.Med.Chem., 64, 2021
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7NY4
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![BU of 7ny4 by Molmil](/molmil-images/mine/7ny4) | 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-130 | Descriptor: | 14-3-3 protein sigma, 4-(3-oxidanylidenepiperazin-1-yl)sulfonylbenzaldehyde, CHLORIDE ION, ... | Authors: | Wolter, M, Ottmann, C. | Deposit date: | 2021-03-20 | Release date: | 2021-06-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach. J.Med.Chem., 64, 2021
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