7LMV
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![BU of 7lmv by Molmil](/molmil-images/mine/7lmv) | SPECIFIC INHIBITOR OF INTEGRIN ALPHA-V BETA-6 | Descriptor: | Integrin inhibitor | Authors: | Dong, X, Bera, A.K, Roy, A, Shi, L, Springer, T.A, Baker, D. | Deposit date: | 2021-02-05 | Release date: | 2022-08-10 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | De novo design of highly selective miniprotein inhibitors of integrins alpha v beta 6 and alpha v beta 8. Nat Commun, 14, 2023
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2LZE
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![BU of 2lze by Molmil](/molmil-images/mine/2lze) | Ligase 10C | Descriptor: | ZINC ION, a primordial catalytic fold generated by in vitro evolution | Authors: | Chao, F, Morelli, A, Haugner, J, Churchfield, L, Hagmann, L, Shi, L, Masterson, L, Sarangi, R, Veglia, G, Seelig, B. | Deposit date: | 2012-10-01 | Release date: | 2012-10-24 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | Structure and dynamics of a primordial catalytic fold generated by in vitro evolution. Nat.Chem.Biol., 9, 2013
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2M89
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![BU of 2m89 by Molmil](/molmil-images/mine/2m89) | Solution structure of the Aha1 dimer from Colwellia psychrerythraea | Descriptor: | Aha1 domain protein | Authors: | Rossi, P, Sgourakis, N.G, Shi, L, Liu, G, Barbieri, C.M, Lee, H, Grant, T.D, Luft, J.R, Xiao, R, Acton, T.B, Montelione, G.T, Snell, E.H, Baker, D, Lange, O.A, Northeast Structural Genomics Consortium (NESG) | Deposit date: | 2013-05-09 | Release date: | 2013-09-04 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR, SOLUTION SCATTERING | Cite: | A hybrid NMR/SAXS-based approach for discriminating oligomeric protein interfaces using Rosetta. Proteins, 83, 2015
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2M3G
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![BU of 2m3g by Molmil](/molmil-images/mine/2m3g) | Structure of Anabaena Sensory Rhodopsin Determined by Solid State NMR Spectroscopy | Descriptor: | Anabaena Sensory Rhodopsin, RETINAL | Authors: | Wang, S, Munro, R.A, Shi, L, Kawamura, I, Okitsu, T, Wada, A, Kim, S, Jung, K, Brown, L.S, Ladizhansky, V. | Deposit date: | 2013-01-17 | Release date: | 2013-08-21 | Last modified: | 2023-06-14 | Method: | SOLID-STATE NMR | Cite: | Solid-state NMR spectroscopy structure determination of a lipid-embedded heptahelical membrane protein. Nat.Methods, 10, 2013
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2MT6
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![BU of 2mt6 by Molmil](/molmil-images/mine/2mt6) | Solution structure of the human ubiquitin conjugating enzyme Ube2w | Descriptor: | Ubiquitin-conjugating enzyme E2 W | Authors: | Vittal, V, Shi, L, Wenzel, D.M, Brzovic, P.S, Klevit, R.E. | Deposit date: | 2014-08-14 | Release date: | 2014-11-26 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | Intrinsic disorder drives N-terminal ubiquitination by Ube2w. Nat.Chem.Biol., 11, 2015
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2N0K
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![BU of 2n0k by Molmil](/molmil-images/mine/2n0k) | Chemical shift assignments and structure of the alpha-crystallin domain from human, HSPB5 | Descriptor: | Alpha-crystallin B chain | Authors: | Rajagopal, P, Klevit, R.E, Shi, L, Baker, D. | Deposit date: | 2015-03-09 | Release date: | 2015-06-03 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | A conserved histidine modulates HSPB5 structure to trigger chaperone activity in response to stress-related acidosis. Elife, 4, 2015
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2MUU
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![BU of 2muu by Molmil](/molmil-images/mine/2muu) | |
2N3J
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![BU of 2n3j by Molmil](/molmil-images/mine/2n3j) | Solution Structure of the alpha-crystallin domain from the redox-sensitive chaperone, HSPB1 | Descriptor: | Heat shock protein beta-1 | Authors: | Rajagopal, P, Liu, Y, Shi, L, Klevit, R.E. | Deposit date: | 2015-06-03 | Release date: | 2015-08-19 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | Structure of the alpha-crystallin domain from the redox-sensitive chaperone, HSPB1. J.Biomol.Nmr, 63, 2015
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2ONC
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![BU of 2onc by Molmil](/molmil-images/mine/2onc) | Crystal structure of human DPP-4 | Descriptor: | 2-({2-[(3R)-3-AMINOPIPERIDIN-1-YL]-4-OXOQUINAZOLIN-3(4H)-YL}METHYL)BENZONITRILE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Feng, J, Zhang, Z, Wallace, M.B, Stafford, J.A, Kaldor, S.W, Kassel, D.B, Navre, M, Shi, L, Skene, R.J, Asakawa, T, Takeuchi, K, Xu, R, Webb, D.R, Gwaltney, S.L. | Deposit date: | 2007-01-23 | Release date: | 2008-03-04 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Discovery of alogliptin: a potent, selective, bioavailable, and efficacious inhibitor of dipeptidyl peptidase IV. J.Med.Chem., 50, 2007
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2QDL
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![BU of 2qdl by Molmil](/molmil-images/mine/2qdl) | |
7S2H
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![BU of 7s2h by Molmil](/molmil-images/mine/7s2h) | Crystal structure of Trypanosoma cruzi glucokinase in the apo form (open conformation) | Descriptor: | CITRATE ANION, Glucokinase 1, putative, ... | Authors: | Kearns, S.P, Daneshian, L, Swartz, P.D, Carey, S.M, Chruszcz, M, D'Antonio, E.L. | Deposit date: | 2021-09-03 | Release date: | 2021-10-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structure of Trypanosoma cruzi glucokinase in the apo form (open conformation) To Be Published
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7S2N
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7S2P
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![BU of 7s2p by Molmil](/molmil-images/mine/7s2p) | Crystal structure of the F337L mutation of Trypanosoma cruzi glucokinase in complex with inhibitor CBZ-GlcN | Descriptor: | 2-{[(benzyloxy)carbonyl]amino}-2-deoxy-beta-D-glucopyranose, Glucokinase 1, SULFATE ION | Authors: | Carey, S.M, Nettles, R.B, Daneshian, L, Chruszcz, M, D'Antonio, E.L. | Deposit date: | 2021-09-03 | Release date: | 2021-10-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Crystal structure of the F337L mutation of Trypanosoma cruzi glucokinase in complex with inhibitor CBZ-GlcN To Be Published
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5I12
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![BU of 5i12 by Molmil](/molmil-images/mine/5i12) | Crystal structure of the catalytic domain of MMP-9 in complex with a selective sugar-conjugated arylsulfonamide carboxylate water-soluble inhibitor (DC27). | Descriptor: | (2R)-2-[{(E)-2-[({(2R,3R,4R,5S,6R)-3-(acetylamino)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]tetrahydro-2H-pyran-2-yl}carbamothioyl)amino]ethenyl}(biphenyl-4-ylsulfonyl)amino]-3-methylbutanoic acid, 1,2-ETHANEDIOL, CALCIUM ION, ... | Authors: | Stura, E.A, Rosalia, L, Cuffaro, D, Tepshi, L, Ciccone, L, Rossello, A. | Deposit date: | 2016-02-05 | Release date: | 2016-07-06 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Sugar-Based Arylsulfonamide Carboxylates as Selective and Water-Soluble Matrix Metalloproteinase-12 Inhibitors. Chemmedchem, 11, 2016
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5I3M
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![BU of 5i3m by Molmil](/molmil-images/mine/5i3m) | Crystal structure of the catalytic domain of MMP-12 in complex with a selective sugar-conjugated thiourea-linked carboxylate zinc-chelator water-soluble inhibitor (DC31). | Descriptor: | (2S)-2-{[2-({[(2R,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]carbamothioyl}amino)ethyl](biphenyl-4-ylsulfonyl)amino}-3-methylbutanoic acid (non-preferred name), 1,2-ETHANEDIOL, 1,4-DIETHYLENE DIOXIDE, ... | Authors: | Stura, E.A, Rosalia, L, Cuffaro, D, Tepshi, L, Ciccone, L, Rossello, A. | Deposit date: | 2016-02-10 | Release date: | 2016-07-06 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Sugar-Based Arylsulfonamide Carboxylates as Selective and Water-Soluble Matrix Metalloproteinase-12 Inhibitors. Chemmedchem, 11, 2016
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5I2Z
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![BU of 5i2z by Molmil](/molmil-images/mine/5i2z) | Crystal structure of the catalytic domain of MMP-12 in complex with a selective sugar-conjugated triazole-linked carboxylate chelating water-soluble inhibitor (DC24). | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, DIMETHYL SULFOXIDE, ... | Authors: | Stura, E.A, Rosalia, L, Cuffaro, D, Tepshi, L, Ciccone, L, Rossello, A. | Deposit date: | 2016-02-09 | Release date: | 2016-07-06 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Sugar-Based Arylsulfonamide Carboxylates as Selective and Water-Soluble Matrix Metalloproteinase-12 Inhibitors. Chemmedchem, 11, 2016
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5I0L
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![BU of 5i0l by Molmil](/molmil-images/mine/5i0l) | Crystal structure of the catalytic domain of MMP-12 in complex with a selective sugar-conjugated arylsulfonamide carboxylate water-soluble inhibitor (DC27). | Descriptor: | (2R)-2-[{(E)-2-[({(2R,3R,4R,5S,6R)-3-(acetylamino)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]tetrahydro-2H-pyran-2-yl}carbamothioyl)amino]ethenyl}(biphenyl-4-ylsulfonyl)amino]-3-methylbutanoic acid, 1,2-ETHANEDIOL, CALCIUM ION, ... | Authors: | Stura, E.A, Rosalia, L, Cuffaro, D, Tepshi, L, Ciccone, L, Rossello, A. | Deposit date: | 2016-02-04 | Release date: | 2016-07-06 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Sugar-Based Arylsulfonamide Carboxylates as Selective and Water-Soluble Matrix Metalloproteinase-12 Inhibitors. Chemmedchem, 11, 2016
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5I4O
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![BU of 5i4o by Molmil](/molmil-images/mine/5i4o) | Crystal structure of the catalytic domain of MMP-12 in complex with a selective sugar-conjugated triazole-linked carboxylate zinc-chelator water-soluble inhibitor (DC28). | Descriptor: | CALCIUM ION, Macrophage metalloelastase, N-({1-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-1H-1,2,3-triazol-4-yl}methyl)-N-[([1,1'-biphenyl]-4-yl)sulfonyl]-D-valine, ... | Authors: | Stura, E.A, Rosalia, L, Cuffaro, D, Tepshi, L, Ciccone, L, Rossello, A. | Deposit date: | 2016-02-12 | Release date: | 2016-07-06 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Sugar-Based Arylsulfonamide Carboxylates as Selective and Water-Soluble Matrix Metalloproteinase-12 Inhibitors. Chemmedchem, 11, 2016
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5I43
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![BU of 5i43 by Molmil](/molmil-images/mine/5i43) | Crystal structure of the catalytic domain of MMP-12 in complex with a selective sugar-conjugated triazole-linked carboxylate chelator water-soluble inhibitor (DC32). | Descriptor: | (2R)-2-[({1-[3-({(2R,3R,4R,5S,6R)-3-(acetylamino)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]tetrahydro-2H-pyran-2-yl}oxy)propyl]-1H-1,2,3-triazol-4-yl}methyl)(biphenyl-4-ylsulfonyl)amino]-3-methylbutanoic acid (non-preferred name), 1,2-ETHANEDIOL, CALCIUM ION, ... | Authors: | Stura, E.A, Rosalia, L, Cuffaro, D, Tepshi, L, Ciccone, L, Rossello, A. | Deposit date: | 2016-02-11 | Release date: | 2016-07-06 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Sugar-Based Arylsulfonamide Carboxylates as Selective and Water-Soluble Matrix Metalloproteinase-12 Inhibitors. Chemmedchem, 11, 2016
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6EKN
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![BU of 6ekn by Molmil](/molmil-images/mine/6ekn) | Crystal structure of MMP12 in complex with inhibitor BE7. | Descriptor: | (2~{S})-2-[2-[4-(4-methoxyphenyl)phenyl]sulfonylphenyl]pentanedioic acid, 1,2-ETHANEDIOL, CALCIUM ION, ... | Authors: | Ciccone, L, Tepshi, L, Nuti, E, Rossello, A, Stura, E.A. | Deposit date: | 2017-09-26 | Release date: | 2018-05-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Development of Thioaryl-Based Matrix Metalloproteinase-12 Inhibitors with Alternative Zinc-Binding Groups: Synthesis, Potentiometric, NMR, and Crystallographic Studies. J. Med. Chem., 61, 2018
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6ELA
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![BU of 6ela by Molmil](/molmil-images/mine/6ela) | Crystal structure of MMP12 in complex with inhibitor BE4. | Descriptor: | (2~{S})-2-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]pentanedioic acid, 1,2-ETHANEDIOL, 1,4-DIETHYLENE DIOXIDE, ... | Authors: | Ciccone, L, Tepshi, L, Nuti, E, Rossello, A, Stura, E.A. | Deposit date: | 2017-09-28 | Release date: | 2018-05-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.485 Å) | Cite: | Development of Thioaryl-Based Matrix Metalloproteinase-12 Inhibitors with Alternative Zinc-Binding Groups: Synthesis, Potentiometric, NMR, and Crystallographic Studies. J. Med. Chem., 61, 2018
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6ESM
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![BU of 6esm by Molmil](/molmil-images/mine/6esm) | Crystal structure of MMP9 in complex with inhibitor BE4. | Descriptor: | (2~{S})-2-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]pentanedioic acid, CALCIUM ION, Matrix metalloproteinase-9,Matrix metalloproteinase-9, ... | Authors: | Ciccone, L, Tepshi, L, Nuti, E, Rossello, A, Stura, E.A. | Deposit date: | 2017-10-23 | Release date: | 2018-05-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.104 Å) | Cite: | Development of Thioaryl-Based Matrix Metalloproteinase-12 Inhibitors with Alternative Zinc-Binding Groups: Synthesis, Potentiometric, NMR, and Crystallographic Studies. J. Med. Chem., 61, 2018
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6R5M
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![BU of 6r5m by Molmil](/molmil-images/mine/6r5m) | Crystal structure of toxin MT9 from mamba venom | Descriptor: | ACETYL GROUP, Dendroaspis polylepis MT9, GLYCEROL, ... | Authors: | Stura, E.A, Tepshi, L, Ciolek, J, Triquigneaux, M, Zoukimian, C, De Waard, M, Beroud, R, Servent, D, Gilles, N, Legrand, P, Ciccone, L. | Deposit date: | 2019-03-25 | Release date: | 2020-02-12 | Last modified: | 2022-05-25 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | MT9, a natural peptide from black mamba venom antagonizes the muscarinic type 2 receptor and reverses the M2R-agonist-induced relaxation in rat and human arteries Biomed Pharmacother, 150, 2022
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1Z68
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![BU of 1z68 by Molmil](/molmil-images/mine/1z68) | Crystal Structure Of Human Fibroblast Activation Protein alpha | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Aertgeerts, K, Levin, I, Shi, L, Prasad, G.S, Zhang, Y, Kraus, M.L, Salakian, S, Snell, G.P, Sridhar, V, Wijnands, R, Tennant, M.G. | Deposit date: | 2005-03-21 | Release date: | 2005-04-12 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structural and kinetic analysis of the substrate specificity of human fibroblast activation protein alpha. J.Biol.Chem., 280, 2005
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1ZJ6
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![BU of 1zj6 by Molmil](/molmil-images/mine/1zj6) | Crystal structure of human ARL5 | Descriptor: | ADP-ribosylation factor-like protein 5, GUANOSINE-3'-MONOPHOSPHATE-5'-DIPHOSPHATE, SULFATE ION | Authors: | Wang, Z.X, Shi, L, Liu, J.F, An, X.M, Chang, W.R, Liang, D.C. | Deposit date: | 2005-04-28 | Release date: | 2005-06-07 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | 2.0A crystal structure of human ARL5-GDP3'P, a novel member of the small GTP-binding proteins Biochem.Biophys.Res.Commun., 332, 2005
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