5N13
 
 | | Second Bromodomain (BD2) from Candida albicans Bdf1 in the unbound form | | Descriptor: | Bromodomain-containing factor 1, GLYCEROL | | Authors: | Mietton, F, Ferri, E, Champlebouxm, M, Zala, N, Maubon, D, Zhou, Y, Harbut, M, Spittler, D, Garnaud, C, Courcon, M, Chauvel, M, d'Enfert, C, Kashemirov, B.A, Hull, M, Cornet, M, McKenna, C.E, Govin, J, Petosa, C. | | Deposit date: | 2017-02-04 | | Release date: | 2017-05-31 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Selective BET bromodomain inhibition as an antifungal therapeutic strategy.
Nat Commun, 8, 2017
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5N17
 | | First Bromodomain (BD1) from Candida albicans Bdf1 bound to a dibenzothiazepinone (compound 3) | | Descriptor: | (2~{S})-~{N}-(5-methyl-6-oxidanylidene-benzo[b][1,4]benzothiazepin-2-yl)oxolane-2-carboxamide, Bromodomain-containing factor 1, SULFATE ION | | Authors: | Mietton, F, Ferri, E, Champleboux, M, Zala, N, Maubon, D, Zhou, Y, Harbut, M, Spittler, D, Garnaud, C, Courcon, M, Chauvon, M, d'Enfer, C, Kashemirov, B.A, Hull, M, Cornet, M, McKenna, C.E, Govin, J, Petosa, C. | | Deposit date: | 2017-02-05 | | Release date: | 2017-05-31 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Selective BET bromodomain inhibition as an antifungal therapeutic strategy.
Nat Commun, 8, 2017
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8T8K
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8T8L
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1YES
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8RTZ
 | | The structure of E. coli penicillin binding protein 3 (PBP3) in complex with a bicyclic peptide inhibitor | | Descriptor: | 1,1',1''-(1,3,5-triazinane-1,3,5-triyl)tripropan-1-one, Bicyclic peptide inhibitor, Peptidoglycan D,D-transpeptidase FtsI | | Authors: | Newman, H, Rowland, C.E, Dods, R, Lewis, N, Stanway, S.J, Bellini, D, Beswick, P. | | Deposit date: | 2024-01-29 | | Release date: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Discovery and chemical optimisation of a Potent, Bi-cyclic (Bicycle) Antimicrobial Inhibitor of Escherichia coli PBP3
To Be Published
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1XAI
 | | CRYSTAL STRUCTURE OF STAPHLYOCOCCUS AUREUS 3-DEHYDROQUINATE SYNTHASE (DHQS) IN COMPLEX WITH ZN2+, NAD+ AND CARBAPHOSPHONATE | | Descriptor: | 3-dehydroquinate synthase, ZINC ION, [1R-(1ALPHA,3BETA,4ALPHA,5BETA)]-5-(PHOSPHONOMETHYL)-1,3,4-TRIHYDROXYCYCLOHEXANE-1-CARBOXYLIC ACID | | Authors: | Nichols, C.E, Ren, J, Leslie, K, Dhaliwal, B, Lockyer, M, Charles, I, Hawkins, A.R, Stammers, D.K. | | Deposit date: | 2004-08-25 | | Release date: | 2005-03-01 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Comparison of ligand induced conformational changes and domain closure mechanisms, between prokaryotic and eukaryotic dehydroquinate synthases.
J.Mol.Biol., 343, 2004
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1XP8
 | | Deinococcus radiodurans RecA in complex with ATP-gamma-S | | Descriptor: | PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, RecA protein | | Authors: | Bell, C.E, Rajan, R. | | Deposit date: | 2004-10-08 | | Release date: | 2004-12-21 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structure of RecA from Deinococcus radiodurans: insights into the structural basis of extreme radioresistance.
J.Mol.Biol., 344, 2004
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1XFB
 | | Human Brain Fructose 1,6-(bis)phosphate Aldolase (C isozyme) | | Descriptor: | Aldolase C | | Authors: | Arakaki, T.L, Pezza, J.A, Cronin, M.A, Hopkins, C.E, Zimmer, D.B, Tolan, D.R, Allen, K.N. | | Deposit date: | 2004-09-14 | | Release date: | 2005-02-08 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structure of human brain fructose 1,6-(bis)phosphate aldolase: linking isozyme structure with function
Protein Sci., 13, 2004
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1C7T
 | | BETA-N-ACETYLHEXOSAMINIDASE MUTANT E540D COMPLEXED WITH DI-N ACETYL-D-GLUCOSAMINE (CHITOBIASE) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, BETA-N-ACETYLHEXOSAMINIDASE, SULFATE ION | | Authors: | Prag, G, Papanikolau, Y, Tavlas, G, Vorgias, C.E, Petratos, K, Oppenheim, A.B. | | Deposit date: | 2000-03-17 | | Release date: | 2000-09-20 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structures of chitobiase mutants complexed with the substrate Di-N-acetyl-d-glucosamine: the catalytic role of the conserved acidic pair, aspartate 539 and glutamate 540.
J.Mol.Biol., 300, 2000
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1C7S
 | | BETA-N-ACETYLHEXOSAMINIDASE MUTANT D539A COMPLEXED WITH DI-N-ACETYL-BETA-D-GLUCOSAMINE (CHITOBIASE) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, BETA-N-ACETYLHEXOSAMINIDASE, SULFATE ION | | Authors: | Prag, G, Papanikolau, Y, Tavlas, G, Vorgias, C.E, Petratos, K, Oppenheim, A.B. | | Deposit date: | 2000-03-14 | | Release date: | 2000-09-20 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structures of chitobiase mutants complexed with the substrate Di-N-acetyl-d-glucosamine: the catalytic role of the conserved acidic pair, aspartate 539 and glutamate 540.
J.Mol.Biol., 300, 2000
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7UB2
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5N15
 | | First Bromodomain (BD1) from Candida albicans Bdf1 in the unbound form | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Bromodomain-containing factor 1, GLYCEROL, ... | | Authors: | Mietton, F, Ferri, E, Champleboux, M, Zala, N, Maubon, D, Zhou, Y, Harbut, M, Spittler, D, Garnaud, C, Courcon, M, Chauvel, M, d'Enfert, C, Kashemirov, B.A, Hull, M, Cornet, M, McKenna, C.E, Govin, J, Petosa, C. | | Deposit date: | 2017-02-05 | | Release date: | 2017-05-31 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Selective BET bromodomain inhibition as an antifungal therapeutic strategy.
Nat Commun, 8, 2017
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7UBB
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5OCG
 | | Discovery of small molecules binding to KRAS via high affinity antibody fragment competition method. | | Descriptor: | DI(HYDROXYETHYL)ETHER, GLYCEROL, GTPase KRas, ... | | Authors: | Cruz-Migoni, A, Ehebauer, M.T, Phillips, S.E.V, Quevedo, C.E, Rabbitts, T.H. | | Deposit date: | 2017-06-30 | | Release date: | 2018-08-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Small molecule inhibitors of RAS-effector protein interactions derived using an intracellular antibody fragment.
Nat Commun, 9, 2018
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7UW1
 | | A. baumannii 70S ribosome-Streptothricin-D complex | | Descriptor: | 16s Ribosomal RNA, 23s ribosomal RNA, 30S ribosomal protein S10, ... | | Authors: | Morgan, C.E, Yu, E.W. | | Deposit date: | 2022-05-02 | | Release date: | 2023-04-19 | | Last modified: | 2024-06-12 | | Method: | ELECTRON MICROSCOPY (2.21 Å) | | Cite: | Streptothricin F is a bactericidal antibiotic effective against highly drug-resistant gram-negative bacteria that interacts with the 30S subunit of the 70S ribosome.
Plos Biol., 21, 2023
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5N18
 | | Second Bromodomain (BD2) from Candida albicans Bdf1 bound to an imidazopyridine (compound 2) | | Descriptor: | 4-[8-methyl-3-[(4-methylphenyl)amino]imidazo[1,2-a]pyridin-2-yl]phenol, Bromodomain-containing factor 1, GLYCEROL | | Authors: | Mietton, F, Ferri, E, Champleboux, M, Zala, N, Maubon, D, Zhou, Y, Harbut, M, Spittler, D, Garnaud, C, Courcon, M, Chauvel, M, d'Enfert, C, Kashemirov, B.A, Hull, M, Cornet, M, McKenna, C.E, Govin, J, Petosa, C. | | Deposit date: | 2017-02-05 | | Release date: | 2017-05-31 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Selective BET bromodomain inhibition as an antifungal therapeutic strategy.
Nat Commun, 8, 2017
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5NDD
 | | Crystal structure of a thermostabilised human protease-activated receptor-2 (PAR2) in complex with AZ8838 at 2.8 angstrom resolution | | Descriptor: | (~{S})-(4-fluoranyl-2-propyl-phenyl)-(1~{H}-imidazol-2-yl)methanol, Lysozyme,Proteinase-activated receptor 2,Soluble cytochrome b562,Proteinase-activated receptor 2, PHOSPHATE ION, ... | | Authors: | Cheng, R.K.Y, Fiez-Vandal, C, Schlenker, O, Edman, K, Aggeler, B, Brown, D.G, Brown, G, Cooke, R.M, Dumelin, C.E, Dore, A.S, Geschwindner, S, Grebner, C, Hermansson, N.-O, Jazayeri, A, Johansson, P, Leong, L, Prihandoko, R, Rappas, M, Soutter, H, Snijder, A, Sundstrom, L, Tehan, B, Thornton, P, Troast, D, Wiggin, G, Zhukov, A, Marshall, F.H, Dekker, N. | | Deposit date: | 2017-03-08 | | Release date: | 2017-05-03 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.801 Å) | | Cite: | Structural insight into allosteric modulation of protease-activated receptor 2.
Nature, 545, 2017
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5N28
 | | METHYL-COENZYME M REDUCTASE III FROM METHANOTORRIS FORMICICUS MONOCLINIC FORM | | Descriptor: | 1-THIOETHANESULFONIC ACID, Coenzyme B, FACTOR 430, ... | | Authors: | Wagner, T, Wegner, C.E, Ermler, U, Shima, S. | | Deposit date: | 2017-02-07 | | Release date: | 2017-06-14 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Phylogenetic and Structural Comparisons of the Three Types of Methyl Coenzyme M Reductase from Methanococcales and Methanobacteriales.
J.Bacteriol., 199, 2017
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5NDZ
 | | Crystal structure of a thermostabilised human protease-activated receptor-2 (PAR2) in complex with AZ3451 at 3.6 angstrom resolution | | Descriptor: | 2-(6-bromanyl-1,3-benzodioxol-5-yl)-~{N}-(4-cyanophenyl)-1-[(1~{S})-1-cyclohexylethyl]benzimidazole-5-carboxamide, Lysozyme,Proteinase-activated receptor 2,Soluble cytochrome b562,Proteinase-activated receptor 2, SODIUM ION | | Authors: | Cheng, R.K.Y, Fiez-Vandal, C, Schlenker, O, Edman, K, Aggeler, B, Brown, D.G, Brown, G, Cooke, R.M, Dumelin, C.E, Dore, A.S, Geschwindner, S, Grebner, C, Hermansson, N.-O, Jazayeri, A, Johansson, P, Leong, L, Prihandoko, R, Rappas, M, Soutter, H, Snijder, A, Sundstrom, L, Tehan, B, Thornton, P, Troast, D, Wiggin, G, Zhukov, A, Marshall, F.H, Dekker, N. | | Deposit date: | 2017-03-09 | | Release date: | 2017-05-03 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.6 Å) | | Cite: | Structural insight into allosteric modulation of protease-activated receptor 2.
Nature, 545, 2017
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1YCL
 | | Crystal Structure of B. subtilis LuxS in Complex with a Catalytic 2-Ketone Intermediate | | Descriptor: | (S)-2-AMINO-4-[(2S,3R)-2,3,5-TRIHYDROXY-4-OXO-PENTYL]MERCAPTO-BUTYRIC ACID, COBALT (II) ION, S-ribosylhomocysteinase, ... | | Authors: | Rajan, R, Zhu, J, Hu, X, Pei, D, Bell, C.E. | | Deposit date: | 2004-12-22 | | Release date: | 2005-03-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal Structure of S-Ribosylhomocysteinase (LuxS) in Complex with a Catalytic 2-Ketone Intermediate.
Biochemistry, 44, 2005
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5OCO
 | | Discovery of small molecules binding to KRAS via high affinity antibody fragment competition method. | | Descriptor: | CITRIC ACID, DI(HYDROXYETHYL)ETHER, GTPase KRas, ... | | Authors: | Cruz-Migoni, A, Ehebauer, M.T, Phillips, S.E.V, Quevedo, C.E, Rabbitts, T.H. | | Deposit date: | 2017-07-03 | | Release date: | 2018-08-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Small molecule inhibitors of RAS-effector protein interactions derived using an intracellular antibody fragment.
Nat Commun, 9, 2018
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1AVC
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1XZ0
 | | Crystal structure of CD1a in complex with a synthetic mycobactin lipopeptide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, 6-(HYDROXY-HEXADECANOYL-AMINO)-2-{[(4S)-2-(2-HYDROXY-PHENYL)-4,5-DIHYDRO-OXAZOLE-4-CARBONYL]-AMINO}-HEXANOIC ACID 2-[(3S)-1-(TERT-BUTYL-DIPHENYL-SILANYLOXY)-2-OXO-AZEPAN-3-YLCARBAMOYL]-(1S)-1-METHYL-ETHYL ESTER, Beta-2-microglobulin, ... | | Authors: | Zajonc, D.M, Crispin, M.D, Bowden, T.A, Young, D.C, Cheng, T.Y, Hu, J, Costello, C.E, Miller, M.J, Moody, D.B, Wilson, I.A. | | Deposit date: | 2004-11-11 | | Release date: | 2005-03-01 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Molecular Mechanism of Lipopeptide Presentation by CD1a.
Immunity, 22, 2005
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1CTN
 | | CRYSTAL STRUCTURE OF A BACTERIAL CHITINASE AT 2.3 ANGSTROMS RESOLUTION | | Descriptor: | CHITINASE A | | Authors: | Perrakis, A, Tews, I, Dauter, Z, Wilson, K.S, Vorgias, C.E. | | Deposit date: | 1994-10-10 | | Release date: | 1995-02-07 | | Last modified: | 2019-08-14 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure of a bacterial chitinase at 2.3 A resolution.
Structure, 2, 1994
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