4Y11
 
 | | Trypsin in complex with with BPTI mutant (2S)-2-amino-4,4,4-trifluorobutanoic acid | | Descriptor: | CALCIUM ION, Cationic trypsin, GLYCEROL, ... | | Authors: | Loll, B, Ye, S, Berger, A.A, Muelow, U, Alings, C, Wahl, M.C, Koksch, B. | | Deposit date: | 2015-02-06 | | Release date: | 2015-06-24 | | Last modified: | 2018-04-18 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Fluorine teams up with water to restore inhibitor activity to mutant BPTI.
Chem Sci, 6, 2015
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2WJ5
 | | Rat alpha crystallin domain | | Descriptor: | HEAT SHOCK PROTEIN BETA-6 | | Authors: | Naylor, C.E, Bagneris, C, Bateman, O.A, Cronin, N, Keep, N.H, Slingsby, C. | | Deposit date: | 2009-05-22 | | Release date: | 2009-08-11 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Crystal Structures of Alpha-Crystallin Domain Dimers of Alphab-Crystallin and Hsp20.
J.Mol.Biol., 392, 2009
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2WJ7
 | | human alphaB crystallin | | Descriptor: | ALPHA-CRYSTALLIN B CHAIN | | Authors: | Naylor, C.E, Bagneris, C, Bateman, O.A, Cronin, N, Keep, N.H, Slingsby, C. | | Deposit date: | 2009-05-22 | | Release date: | 2009-08-11 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.631 Å) | | Cite: | Crystal Structures of Alpha-Crystallin Domain Dimers of Alphab-Crystallin and Hsp20.
J.Mol.Biol., 392, 2009
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3NW2
 | | Novel nanomolar Imidazopyridines as selective Nitric Oxide Synthase (iNOS) inhibitors: SAR and structural insights | | Descriptor: | 2-[2-(4-methoxypyridin-2-yl)ethyl]-3H-imidazo[4,5-b]pyridine, 5,6,7,8-TETRAHYDROBIOPTERIN, Nitric oxide synthase, ... | | Authors: | Graedler, U, Fuchss, T, Ulrich, W.R, Boer, R, Strub, A, Hesslinger, C, Anezo, C, Diederichs, K, Zaliani, A. | | Deposit date: | 2010-07-09 | | Release date: | 2011-06-22 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Novel nanomolar imidazo[4,5-b]pyridines as selective nitric oxide synthase (iNOS) inhibitors: SAR and structural insights
Bioorg.Med.Chem.Lett., 21, 2011
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4OHU
 | | Crystal structure of Mycobacterium tuberculosis InhA in complex with inhibitor PT92 | | Descriptor: | 2-(2-bromophenoxy)-5-hexylphenol, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Li, H.J, Pan, P, Lai, C.T, Liu, N, Yu, W, Garcia-Diaz, M, Simmerling, C, Tonge, P.J. | | Deposit date: | 2014-01-18 | | Release date: | 2014-04-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.598 Å) | | Cite: | A Structural and Energetic Model for the Slow-Onset Inhibition of the Mycobacterium tuberculosis Enoyl-ACP Reductase InhA.
Acs Chem.Biol., 9, 2014
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4OIM
 | | Crystal structure of Mycobacterium tuberculosis InhA in complex with inhibitor PT119 in 2.4 M acetate | | Descriptor: | 2-(2-CYANOPHENOXY)-5-HEXYLPHENOL, ACETATE ION, Enoyl-[acyl-carrier-protein] reductase [NADH], ... | | Authors: | Li, H.J, Pan, P, Lai, C.T, Liu, N, Garcia-Diaz, M, Simmerling, C, Tonge, P.J. | | Deposit date: | 2014-01-20 | | Release date: | 2014-04-23 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.848 Å) | | Cite: | Time-Dependent Diaryl Ether Inhibitors of InhA: Structure-Activity Relationship Studies of Enzyme Inhibition, Antibacterial Activity, and in vivo Efficacy.
Chemmedchem, 9, 2014
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6F2R
 | | A heterotetramer of human HspB2 and HspB3 | | Descriptor: | Heat shock protein beta-2, Heat shock protein beta-3,Heat shock protein beta-3,Heat shock protein beta-3,Heat shock protein beta-3,Heat shock protein beta-2, HspB2,Heat shock protein beta-2,Heat shock protein beta-2,Heat shock protein beta-2,Heat shock protein beta-2,Heat shock protein beta-2, ... | | Authors: | Clark, A.R, Cole, A.R, Boelens, W.C, Keep, N.H, Slingsby, C. | | Deposit date: | 2017-11-27 | | Release date: | 2018-07-25 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.9 Å) | | Cite: | Terminal Regions Confer Plasticity to the Tetrameric Assembly of Human HspB2 and HspB3.
J.Mol.Biol., 430, 2018
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6ET8
 | | Crystal structure of AlbA in complex with albicidin | | Descriptor: | Albicidin resistance protein, SULFATE ION, albicidin | | Authors: | Driller, R, Rostock, L, Alings, C, Graetz, S, Suessmuth, R, Mainz, A, Wahl, M.C, Loll, B. | | Deposit date: | 2017-10-25 | | Release date: | 2018-08-15 | | Last modified: | 2019-10-16 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Molecular insights into antibiotic resistance - how a binding protein traps albicidin.
Nat Commun, 9, 2018
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7RUM
 | | Endolysin from Escherichia coli O157:H7 phage FTEbC1, LysT84 | | Descriptor: | Endolysin, GLYCEROL | | Authors: | Love, M.J, Billington, C, Dobson, R.C.J. | | Deposit date: | 2021-08-17 | | Release date: | 2022-02-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.99 Å) | | Cite: | The structure and function of modular Escherichia coli O157:H7 bacteriophage FTBEc1 endolysin, LysT84: defining a new endolysin catalytic subfamily.
Biochem.J., 479, 2022
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5CKY
 | | Crystal Structure of the MTERF1 R162A substitution bound to the termination sequence. | | Descriptor: | 5' -D (*TP*AP*AP*GP*AP*TP*GP*GP*CP*AP*GP*AP*GP*CP*CP*CP*GP*GP*TP*AP*AP*T)-3', 5'-D(*AP*TP*TP*AP*CP*CP*GP*GP*GP*CP*TP*CP*TP*GP*CP*CP*AP*TP*CP*TP*TP*A)-3', Transcription termination factor 1, ... | | Authors: | Byrnes, J, Hauser, K, Norona, L, Mejia, E, Simmerling, C, Garcia-Diaz, M. | | Deposit date: | 2015-07-15 | | Release date: | 2015-11-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | Base Flipping by MTERF1 Can Accommodate Multiple Conformations and Occurs in a Stepwise Fashion.
J.Mol.Biol., 428, 2016
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5CPF
 | | Compensation of the effect of isoleucine to alanine mutation by designed inhibition in the InhA enzyme | | Descriptor: | 2-(2-methylphenoxy)-5-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]phenol, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Li, H.-J, Lai, C.-T, Pan, P, Yu, W, Shah, S, Bommineni, G.R, Perrone, V, Garcia-Diaz, M, Tonge, P.J, Simmerling, C. | | Deposit date: | 2015-07-21 | | Release date: | 2015-08-12 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.409 Å) | | Cite: | Rational Modulation of the Induced-Fit Conformational Change for Slow-Onset Inhibition in Mycobacterium tuberculosis InhA.
Biochemistry, 54, 2015
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5CRK
 | | Crystal Structure of the MTERF1 F243A substitution bound to the termination sequence. | | Descriptor: | DNA (5'-D(*AP*TP*TP*AP*CP*CP*GP*GP*GP*CP*TP*CP*TP*GP*CP*CP*AP*TP*CP*TP*TP*A)-3'), DNA (5'-D(*TP*AP*AP*GP*AP*TP*GP*GP*CP*AP*GP*AP*GP*CP*CP*CP*GP*GP*TP*AP*AP*T)-3'), Transcription termination factor 1, ... | | Authors: | Byrnes, J, Hauser, K, Norona, L, Mejia, E, Simmerling, C, Garcia-Diaz, M. | | Deposit date: | 2015-07-23 | | Release date: | 2015-11-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Base Flipping by MTERF1 Can Accommodate Multiple Conformations and Occurs in a Stepwise Fashion.
J.Mol.Biol., 428, 2016
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5CO0
 | | Crystal Structure of the MTERF1 Y288A substitution bound to the termination sequence. | | Descriptor: | DNA (5'-D(*AP*TP*TP*AP*CP*CP*GP*GP*GP*CP*TP*CP*TP*GP*CP*CP*AP*TP*CP*TP*TP*A)-3'), DNA (5'-D(*TP*AP*AP*GP*AP*TP*GP*GP*CP*AP*GP*AP*GP*CP*CP*CP*GP*GP*TP*AP*AP*T)-3'), POTASSIUM ION, ... | | Authors: | Byrnes, J, Hauser, K, Norona, L, Mejia, E, Simmerling, C, Garcia-Diaz, M. | | Deposit date: | 2015-07-18 | | Release date: | 2015-11-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Base Flipping by MTERF1 Can Accommodate Multiple Conformations and Occurs in a Stepwise Fashion.
J.Mol.Biol., 428, 2016
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5COQ
 | | The effect of valine to alanine mutation on InhA enzyme crystallization pattern and substrate binding loop conformation and flexibility | | Descriptor: | 5-HEXYL-2-(2-METHYLPHENOXY)PHENOL, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Li, H.-J, Lai, C.-T, Liu, N, Yu, W, Shah, S, Bommineni, G.R, Perrone, V, Garcia-Diaz, M, Tonge, P.J, Simmerling, C. | | Deposit date: | 2015-07-20 | | Release date: | 2015-08-05 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Rational Modulation of the Induced-Fit Conformational Change for Slow-Onset Inhibition in Mycobacterium tuberculosis InhA.
Biochemistry, 54, 2015
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5CP8
 | | The effect of isoleucine to alanine mutation on InhA enzyme crystallization pattern and substrate binding loop conformation and flexibility | | Descriptor: | 2-{2-[2-2-(METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5-HEXYL-2-(2-METHYLPHENOXY)PHENOL, ... | | Authors: | Li, H.-J, Lai, C.-T, Liu, N, Yu, W, Shah, S, Bommineni, G.R, Perrone, V, Garcia-Diaz, M, Tonge, P.J, Simmerling, C. | | Deposit date: | 2015-07-21 | | Release date: | 2015-08-05 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Rational Modulation of the Induced-Fit Conformational Change for Slow-Onset Inhibition in Mycobacterium tuberculosis InhA.
Biochemistry, 54, 2015
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5CPB
 | | The effect of isoleucine to alanine mutation on InhA enzyme crystallization pattern and inhibition by ligand PT70 (TCU) | | Descriptor: | Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Li, H.-J, Lai, C.-T, Liu, N, Yu, W, Shah, S, Bommineni, G.R, Perrone, V, Garcia-Diaz, M, Tonge, P.J, Simmerling, C. | | Deposit date: | 2015-07-21 | | Release date: | 2015-08-19 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.997 Å) | | Cite: | Rational Modulation of the Induced-Fit Conformational Change for Slow-Onset Inhibition in Mycobacterium tuberculosis InhA.
Biochemistry, 54, 2015
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5CRJ
 | | Crystal Structure of the MTERF1 F322A substitution bound to the termination sequence. | | Descriptor: | DNA (5'-D(*AP*TP*TP*AP*CP*CP*GP*GP*GP*CP*TP*CP*TP*GP*CP*CP*AP*TP*CP*TP*TP*A)-3'), DNA (5'-D(*TP*AP*AP*GP*AP*TP*GP*GP*CP*AP*GP*AP*GP*CP*CP*CP*GP*GP*TP*AP*AP*T)-3'), Transcription termination factor 1, ... | | Authors: | Byrnes, J, Hauser, K, Norona, L, Mejia, E, Simmerling, C, Garcia-Diaz, M. | | Deposit date: | 2015-07-23 | | Release date: | 2015-11-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Base Flipping by MTERF1 Can Accommodate Multiple Conformations and Occurs in a Stepwise Fashion.
J.Mol.Biol., 428, 2016
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2YOA
 | | Synaptotagmin-1 C2B domain with phosphoserine | | Descriptor: | CALCIUM ION, PHOSPHOSERINE, SYNAPTOTAGMIN-1, ... | | Authors: | Honigmann, A, van den Bogaart, G, Iraheta, E, Risselada, H.J, Milovanovic, D, Mueller, V, Muellar, S, Diederichsen, U, Fasshauer, D, Grubmuller, H, Hell, S.W, Eggeling, C, Kuhnel, K, Jahn, R. | | Deposit date: | 2012-10-22 | | Release date: | 2013-03-20 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Phosphatidylinositol 4,5-Bisphosphate Clusters Act as Molecular Beacons for Vesicle Recruitment
Nat.Struct.Mol.Biol., 20, 2013
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3O5N
 | | Tetrahydroquinoline carboxylates are potent inhibitors of the Shank PDZ domain, a putative target in autism disorders | | Descriptor: | (3aS,4R,9bR)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,6-dicarboxylic acid, SH3 and multiple ankyrin repeat domains protein 3 | | Authors: | Saupe, J, Roske, Y, Schillinger, C, Kamdem, N, Radetzki, S, Diehl, A, Oschkinat, H, Krause, G, Heinemann, U, Rademann, J. | | Deposit date: | 2010-07-28 | | Release date: | 2011-06-15 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Discovery, structure-activity relationship studies, and crystal structure of nonpeptide inhibitors bound to the shank3 PDZ domain.
Chemmedchem, 6, 2011
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4OYR
 | | Competition of the small inhibitor PT91 with large fatty acyl substrate of the Mycobacterium tuberculosis enoyl-ACP reductase InhA by induced substrate-binding loop refolding | | Descriptor: | 2-(2-chloranylphenoxy)-5-hexyl-phenol, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Li, H.J, Pan, P, Lai, C.T, Liu, N, Garcia-Diaz, M, Simmerling, C, Tonge, P.J. | | Deposit date: | 2014-02-13 | | Release date: | 2014-04-30 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.2995 Å) | | Cite: | A Structural and Energetic Model for the Slow-Onset Inhibition of the Mycobacterium tuberculosis Enoyl-ACP Reductase InhA.
Acs Chem.Biol., 9, 2014
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4OXY
 | | Substrate-binding loop movement with inhibitor PT10 in the tetrameric Mycobacterium tuberculosis enoyl-ACP reductase InhA | | Descriptor: | 5-hexyl-2-(2-nitrophenoxy)phenol, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Li, H.J, Sullivan, T.J, Pan, P, Lai, C.T, Liu, N, Garcia-Diaz, M, Simmerling, C, Tonge, P.J. | | Deposit date: | 2014-02-09 | | Release date: | 2014-04-30 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.3501 Å) | | Cite: | A Structural and Energetic Model for the Slow-Onset Inhibition of the Mycobacterium tuberculosis Enoyl-ACP Reductase InhA.
Acs Chem.Biol., 9, 2014
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2FHS
 | | Structure of Acyl Carrier Protein Bound to FabI, the Enoyl Reductase from Escherichia Coli | | Descriptor: | Acyl carrier protein, enoyl-[acyl-carrier-protein] reductase, NADH-dependent | | Authors: | Kolappan, S, Novichenok, P, Rafi, S, Simmerling, C, Tonge, P.J, Kisker, C. | | Deposit date: | 2005-12-27 | | Release date: | 2006-10-17 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structure of Acyl Carrier Protein Bound to FabI, the FASII Enoyl Reductase from Escherichia coli.
J.Biol.Chem., 281, 2006
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4OXN
 | | Substrate-like binding mode of inhibitor PT155 to the Mycobacterium tuberculosis enoyl-ACP reductase InhA | | Descriptor: | 3,6,9,12,15-pentaoxaoctadecan-17-amine, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5-(4-amino-2-methylphenoxy)-2-hexyl-4-hydroxy-1-methylpyridinium, ... | | Authors: | Li, H.J, Pan, P, Lai, C.T, Liu, N, Garcia-Diaz, M, Simmerling, C, Tonge, P.J. | | Deposit date: | 2014-02-05 | | Release date: | 2014-04-30 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.2926 Å) | | Cite: | A Structural and Energetic Model for the Slow-Onset Inhibition of the Mycobacterium tuberculosis Enoyl-ACP Reductase InhA.
Acs Chem.Biol., 9, 2014
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4Q2Z
 | | Fab fragment of HIV vaccine-elicited CD4bs-directed antibody, GE356, from a non-human primate | | Descriptor: | Heavy chain of Fab fragment of HIV vaccine-elicited CD4bs-directed antibody, Light chain of Fab fragment of HIV vaccine-elicited CD4bs-directed antibody | | Authors: | Navis, M, Tran, K, Bale, S, Phad, G, Guenaga, J, Wilson, R, Soldemo, M, McKee, K, Sundling, C, Mascola, J, Li, Y, Wyatt, R.T, Hedestam, G.B.K. | | Deposit date: | 2014-04-10 | | Release date: | 2014-09-17 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | HIV-1 Receptor Binding Site-Directed Antibodies Using a VH1-2 Gene Segment Orthologue Are Activated by Env Trimer Immunization.
Plos Pathog., 10, 2014
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4OXK
 | | Multiple binding modes of inhibitor PT155 to the Mycobacterium tuberculosis enoyl-ACP reductase InhA within a tetramer | | Descriptor: | 3,6,9,12,15-pentaoxaoctadecan-17-amine, 5-(4-amino-2-methylphenoxy)-2-hexyl-4-hydroxy-1-methylpyridinium, Enoyl-[acyl-carrier-protein] reductase [NADH], ... | | Authors: | Li, H.J, Pan, P, Lai, C.T, Liu, N, Garcia-Diaz, M, Simmerling, C, Tonge, P.J. | | Deposit date: | 2014-02-05 | | Release date: | 2014-04-30 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.8429 Å) | | Cite: | A Structural and Energetic Model for the Slow-Onset Inhibition of the Mycobacterium tuberculosis Enoyl-ACP Reductase InhA.
Acs Chem.Biol., 9, 2014
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