1KMF
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![BU of 1kmf by Molmil](/molmil-images/mine/1kmf) | NMR STRUCTURE OF HUMAN INSULIN MUTANT ILE-A2-ALLO-ILE, HIS-B10-ASP, PRO-B28-LYS, LYS-B29-PRO, 15 STRUCTURES | Descriptor: | Insulin | Authors: | Xu, B, Hua, Q.X, Nakagawa, S.H, Jia, W, Chu, Y.C, Katsoyannis, P.G, Weiss, M.A. | Deposit date: | 2001-12-14 | Release date: | 2002-01-09 | Last modified: | 2021-10-27 | Method: | SOLUTION NMR | Cite: | Chiral mutagenesis of insulin's hidden receptor-binding surface: structure of an allo-isoleucine(A2) analogue. J.Mol.Biol., 316, 2002
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1K3M
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![BU of 1k3m by Molmil](/molmil-images/mine/1k3m) | NMR STRUCTURE OF HUMAN INSULIN MUTANT ILE-A2-ALA, HIS-B10-ASP, PRO-B28-LYS, LYS-B29-PRO, 15 STRUCTURES | Descriptor: | INSULIN | Authors: | Xu, B, Hua, Q.-X, Nakagawa, S.H, Jia, W, Chu, Y.-C, Katsoyannis, P.G, Weiss, M.A. | Deposit date: | 2001-10-03 | Release date: | 2001-10-17 | Last modified: | 2021-10-27 | Method: | SOLUTION NMR | Cite: | A cavity-forming mutation in insulin induces segmental unfolding of a surrounding alpha-helix. Protein Sci., 11, 2002
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7FVT
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![BU of 7fvt by Molmil](/molmil-images/mine/7fvt) | Crystal Structure of S. aureus gyrase in complex with 6-[5-[2-[(4-chloro-2,3-dihydro-1H-inden-2-yl)methylamino]ethyl]-2-oxo-1,3-oxazolidin-3-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one | Descriptor: | 6-{(5R)-5-[2-({[(2R)-4-chloro-2,3-dihydro-1H-inden-2-yl]methyl}amino)ethyl]-2-oxo-1,3-oxazolidin-3-yl}-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one, CHLORIDE ION, DNA (5'-D(*AP*GP*CP*CP*GP*TP*AP*GP*GP*GP*CP*CP*CP*TP*AP*CP*GP*GP*CP*T)-3'), ... | Authors: | Xu, B, Benz, J, Cumming, J.G, Rudolph, M.G. | Deposit date: | 2023-04-18 | Release date: | 2023-06-28 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.081 Å) | Cite: | Discovery of a Series of Indane-Containing NBTIs with Activity against Multidrug-Resistant Gram-Negative Pathogens. Acs Med.Chem.Lett., 14, 2023
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4QSG
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![BU of 4qsg by Molmil](/molmil-images/mine/4qsg) | Crystal structure of gas vesicle protein GvpF from Microcystis aeruginosa | Descriptor: | Gas vesicle protein | Authors: | Xu, B.Y, Dai, Y.N, Zhou, K, Ren, Y.M, Liu, Y.T, Chen, Y, Zhou, C.Z. | Deposit date: | 2014-07-03 | Release date: | 2014-11-12 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structure of the gas vesicle protein GvpF from the cyanobacterium Microcystis aeruginosa. Acta Crystallogr.,Sect.D, 70, 2014
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3OMZ
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![BU of 3omz by Molmil](/molmil-images/mine/3omz) | |
7FVS
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![BU of 7fvs by Molmil](/molmil-images/mine/7fvs) | Crystal Structure of S. aureus gyrase in complex with 4-[[1-[(1-chloro-6,7-dihydro-5H-cyclopenta[c]pyridin-6-yl)methyl]azetidin-3-yl]methylamino]-6-fluorochromen-2-one | Descriptor: | 4-{[(1-{[(6R)-1-chloro-6,7-dihydro-5H-cyclopenta[c]pyridin-6-yl]methyl}azetidin-3-yl)methyl]amino}-6-fluoro-2H-1-benzopyran-2-one, ACETATE ION, CHLORIDE ION, ... | Authors: | Xu, B, Benz, J, Cumming, J.G, Kreis, L, Rudolph, M.G. | Deposit date: | 2023-04-18 | Release date: | 2023-06-28 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | Discovery of a Series of Indane-Containing NBTIs with Activity against Multidrug-Resistant Gram-Negative Pathogens. Acs Med.Chem.Lett., 14, 2023
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7YR5
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![BU of 7yr5 by Molmil](/molmil-images/mine/7yr5) | |
7XW1
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![BU of 7xw1 by Molmil](/molmil-images/mine/7xw1) | |
5WRY
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![BU of 5wry by Molmil](/molmil-images/mine/5wry) | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor | Descriptor: | N-[(3R)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-5-[(2,4-dioxo-3,4-dihydroquinazolin-1(2H)-yl)methyl]-2-fluorobenzamide, Poly [ADP-ribose] polymerase 1 | Authors: | Cao, R, Wang, Y.L, Zhou, J, Huang, N, Xu, B.L. | Deposit date: | 2016-12-04 | Release date: | 2017-01-25 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor To Be Published
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5WRZ
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![BU of 5wrz by Molmil](/molmil-images/mine/5wrz) | Structure of human PARP1 catalytic domain bound to a phthalazinone inhibitor | Descriptor: | 7-fluoranyl-4-[[(3R)-pyrrolidin-3-yl]methoxy]-2H-phthalazin-1-one, Poly [ADP-ribose] polymerase 1 | Authors: | Cao, R, Wang, Y.L, Zhou, J, Huang, N, Xu, B.L. | Deposit date: | 2016-12-04 | Release date: | 2017-01-25 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure of human PARP1 catalytic domain bound to a phthalazinone inhibitor To Be Published
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6LW2
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![BU of 6lw2 by Molmil](/molmil-images/mine/6lw2) | The N-arylsulfonyl-indole-2-carboxamide-based inhibitors against fructose-1,6-bisphosphatase | Descriptor: | 7-chloranyl-4-[(3-methoxyphenyl)amino]-N-(4-methoxyphenyl)sulfonyl-1-methyl-indole-2-carboxamide, Fructose-1,6-bisphosphatase 1 | Authors: | Wang, X.Y, Zhou, J, Xu, B.L. | Deposit date: | 2020-02-07 | Release date: | 2020-05-13 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery of N -Arylsulfonyl-Indole-2-Carboxamide Derivatives as Potent, Selective, and Orally Bioavailable Fructose-1,6-Bisphosphatase Inhibitors-Design, Synthesis, In Vivo Glucose Lowering Effects, and X-ray Crystal Complex Analysis. J.Med.Chem., 63, 2020
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6RPG
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![BU of 6rpg by Molmil](/molmil-images/mine/6rpg) | Structure of human Programmed cell death 1 ligand 1 (PD-L1) with inhibitor | Descriptor: | Programmed cell death 1 ligand 1, ~{N}-[2-[[4-[[3-[3-[[4-[(2-acetamidoethylamino)methyl]-5-[(5-cyanopyridin-3-yl)methoxy]-2-methyl-phenoxy]methyl]-2-methyl-phenyl]-2-methyl-phenyl]methoxy]-2-[(5-cyanopyridin-3-yl)methoxy]-5-methyl-phenyl]methylamino]ethyl]ethanamide | Authors: | Magiera-Mularz, K, Basu, S, Yang, J, Xu, B, Skalniak, L, Musielak, B, Kholodovych, V, Holak, T.A, Hu, L. | Deposit date: | 2019-05-14 | Release date: | 2019-07-24 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Design, Synthesis, Evaluation, and Structural Studies ofC2-Symmetric Small Molecule Inhibitors of Programmed Cell Death-1/Programmed Death-Ligand 1 Protein-Protein Interaction. J.Med.Chem., 62, 2019
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1Q4V
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![BU of 1q4v by Molmil](/molmil-images/mine/1q4v) | CRYSTAL STRUCTURE OF ALLO-ILEA2-INSULIN, AN INACTIVE CHIRAL ANALOGUE: IMPLICATIONS FOR THE MECHANISM OF RECEPTOR | Descriptor: | Insulin, PHENOL, ZINC ION | Authors: | Wan, Z.L, Xu, B, Chu, Y.C, Katsoyannis, P.G, Weiss, M.A. | Deposit date: | 2003-08-04 | Release date: | 2003-08-19 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure of allo-Ile(A2)-insulin, an inactive chiral analogue: implications for the
mechanism of receptor binding. Biochemistry, 42, 2003
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2YJA
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![BU of 2yja by Molmil](/molmil-images/mine/2yja) | Stapled Peptides binding to Estrogen Receptor alpha. | Descriptor: | ESTRADIOL, ESTROGEN RECEPTOR, STAPLED PEPTIDE | Authors: | Phillips, C, Roberts, L.R, Schade, M, Bazin, R, Bent, A, Davies, N.L, Irving, S.L, Moore, R, Pannifer, A.D, Brown, D.G, Pickford, A.R, Scott, A, Xu, B. | Deposit date: | 2011-05-19 | Release date: | 2011-08-03 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Design and Structure of Stapled Peptides Binding to Estrogen Receptors. J.Am.Chem.Soc., 133, 2011
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2YOP
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![BU of 2yop by Molmil](/molmil-images/mine/2yop) | Long wavelength S-SAD structure of FAM3B PANDER | Descriptor: | GLYCEROL, PROTEIN FAM3B | Authors: | Johansson, P, Bernstrom, J, Gorman, T, Oster, L, Backstrom, S, Schweikart, F, Xu, B, Xue, Y, Holmberg Schiavone, L. | Deposit date: | 2012-10-26 | Release date: | 2013-01-30 | Last modified: | 2013-02-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Fam3B Pander and Fam3C Ilei Represent a Distinct Class of Signaling Molecules with a Non-Cytokine-Like Fold. Structure, 21, 2013
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1LEW
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![BU of 1lew by Molmil](/molmil-images/mine/1lew) | CRYSTAL STRUCTURE OF MAP KINASE P38 COMPLEXED TO THE DOCKING SITE ON ITS NUCLEAR SUBSTRATE MEF2A | Descriptor: | Mitogen-activated protein kinase 14, Myocyte-specific enhancer factor 2A | Authors: | Chang, C.-I, Xu, B.-E, Akella, R, Cobb, M.H, Goldsmith, E.J. | Deposit date: | 2002-04-10 | Release date: | 2002-07-10 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal structures of MAP kinase p38 complexed to the docking sites on its nuclear substrate MEF2A and activator MKK3b. Mol.Cell, 9, 2002
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1LEZ
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![BU of 1lez by Molmil](/molmil-images/mine/1lez) | CRYSTAL STRUCTURE OF MAP KINASE P38 COMPLEXED TO THE DOCKING SITE ON ITS ACTIVATOR MKK3B | Descriptor: | MAP kinase kinase 3b, MITOGEN-ACTIVATED PROTEIN KINASE 14 | Authors: | Chang, C.-I, Xu, B.-E, Akella, R, Cobb, M.H, Goldsmith, E.J. | Deposit date: | 2002-04-10 | Release date: | 2002-07-10 | Last modified: | 2021-10-27 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal structures of MAP kinase p38 complexed to the docking sites on its nuclear substrate MEF2A and activator MKK3b. Mol.Cell, 9, 2002
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6X5I
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![BU of 6x5i by Molmil](/molmil-images/mine/6x5i) | |
5KPP
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![BU of 5kpp by Molmil](/molmil-images/mine/5kpp) | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor | Descriptor: | 1-[[4-fluoranyl-3-[(3R)-3-methyl-4-[2,2,2-tris(fluoranyl)ethyl]piperazin-1-yl]carbonyl-phenyl]methyl]quinazoline-2,4-dione, Poly [ADP-ribose] polymerase 1 | Authors: | Cao, R, Wang, Y.L, Zhou, J, Huang, N, Xu, B.L. | Deposit date: | 2016-07-05 | Release date: | 2016-11-30 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor To Be Published
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5KPO
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![BU of 5kpo by Molmil](/molmil-images/mine/5kpo) | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor | Descriptor: | 1-[[3-(4-ethyl-3-oxidanylidene-piperazin-1-yl)carbonyl-4-fluoranyl-phenyl]methyl]quinazoline-2,4-dione, Poly [ADP-ribose] polymerase 1 | Authors: | Cao, R, Wang, Y.L, Zhou, J, Yao, H.P, Huang, N, Xu, B.L. | Deposit date: | 2016-07-05 | Release date: | 2016-12-21 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor To Be Published
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5KPQ
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![BU of 5kpq by Molmil](/molmil-images/mine/5kpq) | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor | Descriptor: | 1-[[4-fluoranyl-3-[(3R)-3-methyl-4-propyl-piperazin-1-yl]carbonyl-phenyl]methyl]quinazoline-2,4-dione, Poly [ADP-ribose] polymerase 1 | Authors: | Cao, R, Wang, Y.L, Zhou, J, Huang, N, Xu, B.L. | Deposit date: | 2016-07-05 | Release date: | 2016-12-14 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor To Be Published
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5KPN
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![BU of 5kpn by Molmil](/molmil-images/mine/5kpn) | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor | Descriptor: | 1-[[4-fluoranyl-3-(3-oxidanylidene-4-propyl-piperazin-1-yl)carbonyl-phenyl]methyl]quinazoline-2,4-dione, Poly [ADP-ribose] polymerase 1 | Authors: | Cao, R, Wang, Y.L, Zhou, J, Yao, H.P, Huang, N, Xu, B.L. | Deposit date: | 2016-07-05 | Release date: | 2016-12-21 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor To Be Published
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8DST
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3ROV
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![BU of 3rov by Molmil](/molmil-images/mine/3rov) | Insulin's biosynthesis and activity have opposing structural requirements: a new factor in neonatal diabetes mellitus | Descriptor: | CHLORIDE ION, Insulin, PHENOL, ... | Authors: | Weiss, M.A, Wan, Z.L, Dodson, E.J, Liu, M, Xu, B, Hua, Q.X, Turkenburg, M, Whittingham, J, Nakagawa, S.H, Huang, K, Hu, S.Q, Jia, W.H, Wang, S.H, Brange, J, Whittaker, J, Arvan, P, Katsoyannis, P.G, Dodson, G.G. | Deposit date: | 2011-04-26 | Release date: | 2012-05-02 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Insulin's biosynthesis and activity have opposing structural requirements: a new factor in neonatal diabetes mellitus To be Published
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7T6E
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![BU of 7t6e by Molmil](/molmil-images/mine/7t6e) | |