2JXR
| STRUCTURE OF YEAST PROTEINASE A | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, N-(morpholin-4-ylcarbonyl)-L-phenylalanyl-N-[(1R)-1-(cyclohexylmethyl)-3,3-difluoro-2,2-dihydroxy-4-(methylamino)-4-oxobutyl]-L-norleucinamide, PROTEINASE A, ... | Authors: | Aguilar, C.F, Badasso, M, Dreyer, T, Cronin, N.B, Newman, M.P, Cooper, J.B, Hoover, D.J, Wood, S.P, Johnson, M.S, Blundell, T.L. | Deposit date: | 1997-04-24 | Release date: | 1997-10-29 | Last modified: | 2021-11-03 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | The three-dimensional structure at 2.4 A resolution of glycosylated proteinase A from the lysosome-like vacuole of Saccharomyces cerevisiae. J.Mol.Biol., 267, 1997
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2HE0
| Crystal structure of a human Notch1 ankyrin domain mutant | Descriptor: | 1,2-ETHANEDIOL, Notch1 preproprotein variant | Authors: | Gupta, D, Ehebauer, M.T, Chirgadze, D.Y, Martinez Arias, A, Blundell, T.L. | Deposit date: | 2006-06-21 | Release date: | 2006-07-04 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structure of a human Notch1 ankyrin domain mutant TO BE PUBLISHED
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2Q1T
| Crystal structure of the Bordetella bronchiseptica enzyme WbmF in complex with NAD+ and UDP | Descriptor: | NICOTINAMIDE-ADENINE-DINUCLEOTIDE, Putative nucleotide sugar epimerase/ dehydratase, URIDINE-5'-DIPHOSPHATE | Authors: | Harmer, N.J, King, J.D, Palmer, C.M, Maskell, D, Blundell, T.L. | Deposit date: | 2007-05-25 | Release date: | 2007-10-02 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Predicting protein function from structure--the roles of short-chain dehydrogenase/reductase enzymes in Bordetella O-antigen biosynthesis. J.Mol.Biol., 374, 2007
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2PZL
| Crystal structure of the Bordetella bronchiseptica enzyme WbmG in complex with NAD and UDP | Descriptor: | NICOTINAMIDE-ADENINE-DINUCLEOTIDE, Putative nucleotide sugar epimerase/ dehydratase, URIDINE-5'-DIPHOSPHATE | Authors: | King, J.D, Harmer, N.J, Maskell, D.J, Blundell, T.L. | Deposit date: | 2007-05-18 | Release date: | 2007-10-02 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Predicting protein function from structure--the roles of short-chain dehydrogenase/reductase enzymes in Bordetella O-antigen biosynthesis. J.Mol.Biol., 374, 2007
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2Q1W
| Crystal structure of the Bordetella bronchiseptica enzyme WbmH in complex with NAD+ | Descriptor: | NICOTINAMIDE-ADENINE-DINUCLEOTIDE, Putative nucleotide sugar epimerase/ dehydratase | Authors: | King, J.D, Harmer, N.J, Maskell, D.J, Blundell, T.L. | Deposit date: | 2007-05-25 | Release date: | 2007-10-02 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Predicting protein function from structure--the roles of short-chain dehydrogenase/reductase enzymes in Bordetella O-antigen biosynthesis. J.Mol.Biol., 374, 2007
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2Q1S
| Crystal structure of the Bordetella bronchiseptica enzyme WbmF in complex with NADH | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, Putative nucleotide sugar epimerase/ dehydratase | Authors: | Harmer, N.J, King, J.D, Palmer, C.M, Maskell, D, Blundell, T.L. | Deposit date: | 2007-05-25 | Release date: | 2007-10-02 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Predicting protein function from structure--the roles of short-chain dehydrogenase/reductase enzymes in Bordetella O-antigen biosynthesis. J.Mol.Biol., 374, 2007
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2PZJ
| Crystal structure of the Bordetella bronchiseptica enzyme WbmF in complex with NAD+ | Descriptor: | NICOTINAMIDE-ADENINE-DINUCLEOTIDE, Putative nucleotide sugar epimerase/ dehydratase | Authors: | Harmer, N.J, King, J.D, Palmer, C.M, Maskell, D, Blundell, T.L. | Deposit date: | 2007-05-18 | Release date: | 2007-10-02 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Predicting protein function from structure--the roles of short-chain dehydrogenase/reductase enzymes in Bordetella O-antigen biosynthesis. J.Mol.Biol., 374, 2007
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2PZK
| Crystal structure of the Bordetella bronchiseptica enzyme WbmG in complex with NAD | Descriptor: | MAGNESIUM ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, Putative nucleotide sugar epimerase/ dehydratase | Authors: | King, J.D, Harmer, N.J, Maskell, D.J, Blundell, T.L. | Deposit date: | 2007-05-18 | Release date: | 2007-10-02 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Predicting protein function from structure--the roles of short-chain dehydrogenase/reductase enzymes in Bordetella O-antigen biosynthesis. J.Mol.Biol., 374, 2007
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2Q1U
| Crystal structure of the Bordetella bronchiseptica enzyme WbmF in complex with NAD+ and UDP | Descriptor: | GLYCEROL, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, Putative nucleotide sugar epimerase/ dehydratase, ... | Authors: | Harmer, N.J, King, J.D, Palmer, C.M, Maskell, D, Blundell, T.L. | Deposit date: | 2007-05-25 | Release date: | 2007-10-02 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Predicting protein function from structure--the roles of short-chain dehydrogenase/reductase enzymes in Bordetella O-antigen biosynthesis. J.Mol.Biol., 374, 2007
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2PZM
| Crystal structure of the Bordetella bronchiseptica enzyme WbmG in complex with NAD and UDP | Descriptor: | NICOTINAMIDE-ADENINE-DINUCLEOTIDE, Putative nucleotide sugar epimerase/ dehydratase, SULFATE ION, ... | Authors: | Harmer, N.J, King, J.D, Palmer, C.M, Maskell, D, Blundell, T.L. | Deposit date: | 2007-05-18 | Release date: | 2007-10-02 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Predicting protein function from structure--the roles of short-chain dehydrogenase/reductase enzymes in Bordetella O-antigen biosynthesis. J.Mol.Biol., 374, 2007
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6SQL
| Crystal structure of M. tuberculosis InhA in complex with NAD+ and N-(3-(aminomethyl)phenyl)-5-chloro-3-methylbenzo[b]thiophene-2-sulfonamide | Descriptor: | Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ~{N}-[3-(aminomethyl)phenyl]-5-chloranyl-3-methyl-1-benzothiophene-2-sulfonamide | Authors: | Mendes, V, Sabbah, M, Coyne, A.G, Abell, C, Blundell, T.L. | Deposit date: | 2019-09-04 | Release date: | 2020-04-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Fragment-Based Design ofMycobacterium tuberculosisInhA Inhibitors. J.Med.Chem., 63, 2020
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6SQB
| Crystal structure of M. tuberculosis InhA in complex with NAD+ and 3-(3-chlorophenyl)propanoic acid | Descriptor: | 3-(3-chlorophenyl)propanoic acid, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Enoyl-[acyl-carrier-protein] reductase [NADH], ... | Authors: | Mendes, V, Sabbah, M, Coyne, A.G, Abell, C, Blundell, T.L. | Deposit date: | 2019-09-03 | Release date: | 2020-04-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.774 Å) | Cite: | Fragment-Based Design ofMycobacterium tuberculosisInhA Inhibitors. J.Med.Chem., 63, 2020
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6SQD
| Crystal structure of M. tuberculosis InhA in complex with NAD+ and 2-pyrazol-1-ylbenzoic acid | Descriptor: | 2-pyrazol-1-ylbenzoic acid, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Mendes, V, Sabbah, M, Coyne, A.G, Abell, C, Blundell, T.L. | Deposit date: | 2019-09-03 | Release date: | 2020-04-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Fragment-Based Design ofMycobacterium tuberculosisInhA Inhibitors. J.Med.Chem., 63, 2020
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6SQ9
| Crystal structure of M. tuberculosis InhA in complex with NAD+ and 3-hydroxynaphthalene-2-carboxylic acid | Descriptor: | 3-hydroxynaphthalene-2-carboxylic acid, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Enoyl-[acyl-carrier-protein] reductase [NADH], ... | Authors: | Mendes, V, Sabbah, M, Coyne, A.G, Abell, C, Blundell, T.L. | Deposit date: | 2019-09-03 | Release date: | 2020-04-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Fragment-Based Design ofMycobacterium tuberculosisInhA Inhibitors. J.Med.Chem., 63, 2020
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6TGV
| Crystal structure of Mycobacterium smegmatis CoaBC in complex with CTP and FMN | Descriptor: | 1,2-ETHANEDIOL, CYTIDINE-5'-TRIPHOSPHATE, Coenzyme A biosynthesis bifunctional protein CoaBC, ... | Authors: | Mendes, V, Blaszczyk, M, Bryant, O, Cory-Wright, J, Blundell, T.L. | Deposit date: | 2019-11-18 | Release date: | 2020-11-25 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Inhibiting Mycobacterium tuberculosis CoaBC by targeting an allosteric site. Nat Commun, 12, 2021
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6SQ5
| Crystal structure of M. tuberculosis InhA in complex with NAD+ and 3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid | Descriptor: | (~{E})-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Mendes, V, Sabbah, M, Coyne, A.G, Abell, C, Blundell, T.L. | Deposit date: | 2019-09-03 | Release date: | 2020-04-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Fragment-Based Design ofMycobacterium tuberculosisInhA Inhibitors. J.Med.Chem., 63, 2020
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6SQ7
| Crystal structure of M. tuberculosis InhA in complex with NAD+ and 2-(4-chloro-3-nitrobenzoyl)benzoic acid | Descriptor: | 2-(4-chloranyl-3-nitro-phenyl)carbonylbenzoic acid, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Mendes, V, Sabbah, M, Coyne, A.G, Abell, C, Blundell, T.L. | Deposit date: | 2019-09-03 | Release date: | 2020-04-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Fragment-Based Design ofMycobacterium tuberculosisInhA Inhibitors. J.Med.Chem., 63, 2020
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6THC
| Crystal structure of Mycobacterium smegmatis CoaB in complex with CTP and (4-hydroxyphenyl)(2,3,4-trihydroxyphenyl)methanone | Descriptor: | (4-hydroxyphenyl)-[2,3,4-tris(oxidanyl)phenyl]methanone, ACETATE ION, CALCIUM ION, ... | Authors: | Mendes, V, Blaszczyk, M, Bryant, O, Cory-Wright, J, Blundell, T.L. | Deposit date: | 2019-11-19 | Release date: | 2020-11-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.033 Å) | Cite: | Inhibiting Mycobacterium tuberculosis CoaBC by targeting an allosteric site. Nat Commun, 12, 2021
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6TH2
| Crystal structure of Mycobacterium smegmatis CoaB in complex with CTP | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETATE ION, CALCIUM ION, ... | Authors: | Mendes, V, Blaszczyk, M, Bryant, O, Cory-Wright, J, Blundell, T.L. | Deposit date: | 2019-11-18 | Release date: | 2020-11-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.844 Å) | Cite: | Inhibiting Mycobacterium tuberculosis CoaBC by targeting an allosteric site. Nat Commun, 12, 2021
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4G5Y
| Crystal Structure of Mycobacterium tuberculosis Pantothenate synthetase in a ternary complex with ATP and N,N-DIMETHYLTHIOPHENE-3-SULFONAMIDE | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, ETHANOL, GLYCEROL, ... | Authors: | Ciulli, A, Silvestre, H.L, Blundell, T.L, Abell, C. | Deposit date: | 2012-07-18 | Release date: | 2013-07-03 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Integrated biophysical approach to fragment screening and validation for fragment-based lead discovery. Proc.Natl.Acad.Sci.USA, 110, 2013
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4H7Y
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4FZJ
| Pantothenate synthetase in complex with 1,3-DIMETHYL-1H-THIENO[2,3-C]PYRAZOLE-5-CARBOXYLIC ACID | Descriptor: | 1,2-ETHANEDIOL, 1,3-dimethyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid, ETHANOL, ... | Authors: | Silvestre, H.L, Blundell, T.L, Abell, C, Ciulli, A. | Deposit date: | 2012-07-06 | Release date: | 2013-06-26 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Integrated biophysical approach to fragment screening and validation for fragment-based lead discovery. Proc.Natl.Acad.Sci.USA, 110, 2013
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4G5F
| Pantothenate synthetase in complex with racemate (2S)-2,3-DIHYDRO-1,4-BENZODIOXINE-2-CARBOXYLIC ACID and (2R)-2,3-DIHYDRO-1,4-BENZODIOXINE-2-CARBOXYLIC ACID | Descriptor: | (2R)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid, (2S)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid, 1,2-ETHANEDIOL, ... | Authors: | Silvestre, H.L, Blundell, T.L, Abell, C, Ciulli, A. | Deposit date: | 2012-07-17 | Release date: | 2013-07-17 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Integrated biophysical approach to fragment screening and validation for fragment-based lead discovery. Proc.Natl.Acad.Sci.USA, 110, 2013
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4H7X
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1B8Y
| X-RAY STRUCTURE OF HUMAN STROMELYSIN CATALYTIC DOMAIN COMPLEXED WITH NON-PEPTIDE INHIBITORS: IMPLICATIONS FOR INHIBITOR SELECTIVITY | Descriptor: | CALCIUM ION, PROTEIN (STROMELYSIN-1), SULFATE ION, ... | Authors: | Pavlovsky, A.G, Williams, M.G, Ye, Q.-Z, Ortwine, D.F, Purchase II, C.F, White, A.D, Dhanaraj, V, Roth, B.D, Johnson, L.L, Hupe, D, Humblet, C, Blundell, T.L. | Deposit date: | 1999-02-03 | Release date: | 1999-08-31 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | X-ray structure of human stromelysin catalytic domain complexed with nonpeptide inhibitors: implications for inhibitor selectivity. Protein Sci., 8, 1999
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