3IUE
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![BU of 3iue by Molmil](/molmil-images/mine/3iue) | Crystal structure of pantothenate synthetase in complex with 2-(5-methoxy-2-(5-Methylpyridin-2-ylsulfonylcarbamoyl)-1H-indol-1-yl) acetic acid | Descriptor: | (5-methoxy-2-{[(5-methylpyridin-2-yl)sulfonyl]carbamoyl}-1H-indol-1-yl)acetic acid, 1,2-ETHANEDIOL, ETHANOL, ... | Authors: | Silvestre, H.L, Wen, S, Hung, A.W, Ciulli, A, Blundell, T.L, Abell, C. | Deposit date: | 2009-08-31 | Release date: | 2009-10-13 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Application of fragment growing and fragment linking to the discovery of inhibitors of Mycobacterium tuberculosis pantothenate synthetase. Angew.Chem.Int.Ed.Engl., 48, 2009
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4EF6
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![BU of 4ef6 by Molmil](/molmil-images/mine/4ef6) | Crystal Structure of Mycobacterium tuberculosis Pantothenate synthetase in complex with fragment 1 | Descriptor: | 1,2-ETHANEDIOL, 3-(1,3-benzodioxol-5-yl)propanoic acid, ETHANOL, ... | Authors: | Silvestre, H.L, Ciulli, A, Abell, C, Blundell, T. | Deposit date: | 2012-03-29 | Release date: | 2013-03-13 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.94 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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3MKP
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![BU of 3mkp by Molmil](/molmil-images/mine/3mkp) | Crystal structure of 1K1 mutant of Hepatocyte Growth Factor/Scatter Factor fragment NK1 in complex with heparin | Descriptor: | 2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Gherardi, E, Chirgadze, D.Y, Blundell, T.L. | Deposit date: | 2010-04-15 | Release date: | 2010-08-18 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | Engineering a fragment of Hepatocyte Growth Factor/Scatter Factor for tissue and organ regeneration To be Published
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3COW
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![BU of 3cow by Molmil](/molmil-images/mine/3cow) | Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 1.8 Ang resolution- in complex with sulphonamide inhibitor 2 | Descriptor: | 5'-O-{[(2R)-2-hydroxy-3,3-dimethylbutanoyl]sulfamoyl}adenosine, ETHANOL, GLYCEROL, ... | Authors: | Ciulli, A, Chirgadze, D.Y, Blundell, T.L, Abell, C. | Deposit date: | 2008-03-29 | Release date: | 2008-10-07 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Inhibition of Mycobacterium tuberculosis pantothenate synthetase by analogues of the reaction intermediate. Chembiochem, 9, 2008
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1AW8
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![BU of 1aw8 by Molmil](/molmil-images/mine/1aw8) | PYRUVOYL DEPENDENT ASPARTATE DECARBOXYLASE | Descriptor: | L-ASPARTATE-ALPHA-DECARBOXYLASE | Authors: | Albert, A, Dhanaraj, V, Genschel, U, Khan, G, Ramjee, M.K, Pulido, R, Sybanda, B.L, von Delf, F, Witty, M, Blundell, T.L, Smith, A.G, Abell, C. | Deposit date: | 1997-10-12 | Release date: | 1998-04-29 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structure of aspartate decarboxylase at 2.2 A resolution provides evidence for an ester in protein self-processing. Nat.Struct.Biol., 5, 1998
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1EPM
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![BU of 1epm by Molmil](/molmil-images/mine/1epm) | A STRUCTURAL COMPARISON OF 21 INHIBITOR COMPLEXES OF THE ASPARTIC PROTEINASE FROM ENDOTHIA PARASITICA | Descriptor: | ENDOTHIAPEPSIN, PS2, THR-PHE-GLN-ALA-PSA-LEU-ARG-GLU, ... | Authors: | Crawford, M, Cooper, J.B, Strop, P, Blundell, T.L. | Deposit date: | 1994-07-27 | Release date: | 1994-12-20 | Last modified: | 2017-11-29 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | A structural comparison of 21 inhibitor complexes of the aspartic proteinase from Endothia parasitica. Protein Sci., 3, 1994
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1EPN
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![BU of 1epn by Molmil](/molmil-images/mine/1epn) | A STRUCTURAL COMPARISON OF 21 INHIBITOR COMPLEXES OF THE ASPARTIC PROTEINASE FROM ENDOTHIA PARASITICA | Descriptor: | ENDOTHIAPEPSIN, N-(morpholin-4-ylcarbonyl)-L-phenylalanyl-N-[(1R,2S)-1-(cyclohexylmethyl)-2-hydroxy-3-(1-methylethoxy)-3-oxopropyl]-S-methyl-L-cysteinamide, SULFATE ION | Authors: | Crawford, M, Cooper, J.B, Blundell, T.L. | Deposit date: | 1994-07-27 | Release date: | 1994-12-20 | Last modified: | 2017-11-29 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | A structural comparison of 21 inhibitor complexes of the aspartic proteinase from Endothia parasitica. Protein Sci., 3, 1994
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3COV
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![BU of 3cov by Molmil](/molmil-images/mine/3cov) | Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 1.5 Ang resolution- apo form | Descriptor: | ETHANOL, GLYCEROL, Pantothenate synthetase, ... | Authors: | Ciulli, A, Chirgadze, D.Y, Blundell, T.L, Abell, C. | Deposit date: | 2008-03-29 | Release date: | 2008-10-07 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Inhibition of Mycobacterium tuberculosis pantothenate synthetase by analogues of the reaction intermediate. Chembiochem, 9, 2008
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1EPL
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![BU of 1epl by Molmil](/molmil-images/mine/1epl) | A STRUCTURAL COMPARISON OF 21 INHIBITOR COMPLEXES OF THE ASPARTIC PROTEINASE FROM ENDOTHIA PARASITICA | Descriptor: | ENDOTHIAPEPSIN, PS1, PRO-LEU-GLU-PSA-ARG-LEU | Authors: | Al-Karadaghi, S, Cooper, J.B, Strop, P, Blundell, T.L. | Deposit date: | 1994-07-27 | Release date: | 1994-12-20 | Last modified: | 2017-11-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A structural comparison of 21 inhibitor complexes of the aspartic proteinase from Endothia parasitica. Protein Sci., 3, 1994
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3DAR
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![BU of 3dar by Molmil](/molmil-images/mine/3dar) | |
1EPR
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![BU of 1epr by Molmil](/molmil-images/mine/1epr) | ENDOTHIA ASPARTIC PROTEINASE (ENDOTHIAPEPSIN) COMPLEXED WITH PD-135,040 | Descriptor: | ENDOTHIAPEPSIN, N~2~-[(2R)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]-N-{(1R)-1-(cyclohexylmethyl)-3,3-difluoro-2,2-dihydroxy-4-[(2-morpholin-4-ylethyl)amino]-4-oxobutyl}-3-(1H-imidazol-3-ium-4-yl)-L-alaninamide | Authors: | Badasso, M, Crawford, M, Cooper, J.B, Blundell, T.L. | Deposit date: | 1994-07-27 | Release date: | 1994-12-20 | Last modified: | 2017-11-29 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | A structural comparison of 21 inhibitor complexes of the aspartic proteinase from Endothia parasitica. Protein Sci., 3, 1994
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2FN0
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![BU of 2fn0 by Molmil](/molmil-images/mine/2fn0) | Crystal structure of Yersinia enterocolitica salicylate synthase (Irp9) | Descriptor: | ACETATE ION, MAGNESIUM ION, PHOSPHATE ION, ... | Authors: | Kerbarh, O, Chirgadze, D.Y, Blundell, T.L, Abell, C. | Deposit date: | 2006-01-10 | Release date: | 2006-02-14 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Crystal Structures of Yersinia enterocolitica Salicylate Synthase and its Complex with the Reaction Products Salicylate and Pyruvate. J.Mol.Biol., 357, 2006
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3COY
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![BU of 3coy by Molmil](/molmil-images/mine/3coy) | Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 2.05 Ang resolution- in complex with sulphonamide inhibitor 3 | Descriptor: | 5'-O-[(3-methyl-D-valyl)sulfamoyl]adenosine, ETHANOL, GLYCEROL, ... | Authors: | Ciulli, A, Chirgadze, D.Y, Blundell, T.L, Abell, C. | Deposit date: | 2008-03-29 | Release date: | 2008-10-07 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Inhibition of Mycobacterium tuberculosis pantothenate synthetase by analogues of the reaction intermediate. Chembiochem, 9, 2008
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3COZ
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![BU of 3coz by Molmil](/molmil-images/mine/3coz) | Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 2.0 Ang resolution- in complex with sulphonamide inhibitor 4 | Descriptor: | 5'-O-(D-valylsulfamoyl)adenosine, ETHANOL, GLYCEROL, ... | Authors: | Ciulli, A, Chirgadze, D.Y, Blundell, T.L, Abell, C. | Deposit date: | 2008-03-29 | Release date: | 2008-10-07 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Inhibition of Mycobacterium tuberculosis pantothenate synthetase by analogues of the reaction intermediate. Chembiochem, 9, 2008
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1BBS
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![BU of 1bbs by Molmil](/molmil-images/mine/1bbs) | |
2FN1
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![BU of 2fn1 by Molmil](/molmil-images/mine/2fn1) | Crystal structures of Yersinia enterocolitica salicylate synthase (Irp9) in complex with the reaction products salicylate and pyruvate | Descriptor: | 2-HYDROXYBENZOIC ACID, MAGNESIUM ION, PYRUVIC ACID, ... | Authors: | Kerbarh, O, Chirgadze, D.Y, Blundell, T.L, Abell, C. | Deposit date: | 2006-01-10 | Release date: | 2006-02-14 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal Structures of Yersinia enterocolitica Salicylate Synthase and its Complex with the Reaction Products Salicylate and Pyruvate. J.Mol.Biol., 357, 2006
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1B8Y
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![BU of 1b8y by Molmil](/molmil-images/mine/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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1CAQ
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![BU of 1caq by Molmil](/molmil-images/mine/1caq) | X-RAY STRUCTURE OF HUMAN STROMELYSIN CATALYTIC DOMAIN COMPLEXES WITH NON-PEPTIDE INHIBITORS: IMPLICATION FOR INHIBITOR SELECTIVITY | Descriptor: | 3-(1H-INDOL-3-YL)-2-[4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-PROPIONIC ACID, CALCIUM ION, PROTEIN (STROMELYSIN-1), ... | 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: | 1999-02-23 | Release date: | 1999-07-07 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.8 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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1BET
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![BU of 1bet by Molmil](/molmil-images/mine/1bet) | NEW PROTEIN FOLD REVEALED BY A 2.3 ANGSTROM RESOLUTION CRYSTAL STRUCTURE OF NERVE GROWTH FACTOR | Descriptor: | BETA-NERVE GROWTH FACTOR | Authors: | Mcdonald, N.Q, Lapatto, R, Murray-Rust, J, Gunning, J, Wlodawer, A, Blundell, T.L. | Deposit date: | 1993-04-08 | Release date: | 1994-05-31 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | New protein fold revealed by a 2.3-A resolution crystal structure of nerve growth factor. Nature, 354, 1991
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4KG0
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![BU of 4kg0 by Molmil](/molmil-images/mine/4kg0) | Crystal structure of the drosophila melanogaster neuralized-nhr1 domain | Descriptor: | MAGNESIUM ION, Protein neuralized | Authors: | Gupta, D, Ehebauer, M.T, Chirgadze, D.Y, Bolanos-Garcia, V.M, Blundell, T.L. | Deposit date: | 2013-04-28 | Release date: | 2014-01-15 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal structure, biochemical and biophysical characterisation of NHR1 domain of E3 Ubiquitin ligase neutralized Advances in Enzyme Research, 1, 2013
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1CIZ
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![BU of 1ciz by Molmil](/molmil-images/mine/1ciz) | X-RAY STRUCTURE OF HUMAN STROMELYSIN CATALYTIC DOMAIN COMPLEXES WITH NON-PEPTIDE INHIBITORS: IMPLICATION FOR INHIBITOR SELECTIVITY | Descriptor: | 3-(1H-INDOL-3-YL)-2-[4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-PROPIONIC ACID, CALCIUM ION, PROTEIN (STROMELYSIN-1), ... | 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: | 1999-04-06 | Release date: | 1999-09-01 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (1.64 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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4B3C
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![BU of 4b3c by Molmil](/molmil-images/mine/4b3c) | Humanised monomeric RadA in complex with 5-hydroxy indole | Descriptor: | 1H-indol-5-ol, DNA REPAIR AND RECOMBINATION PROTEIN RADA, PHOSPHATE ION | Authors: | Scott, D.E, Ehebauer, M.T, Pukala, T, Marsh, M, Blundell, T.L, Venkitaraman, A.R, Abell, C, Hyvonen, M. | Deposit date: | 2012-07-23 | Release date: | 2013-02-06 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Using a Fragment-Based Approach to Target Protein-Protein Interactions. Chembiochem, 14, 2013
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4B32
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![BU of 4b32 by Molmil](/molmil-images/mine/4b32) | Humanised monomeric RadA in complex with napht-1-ol | Descriptor: | DNA REPAIR AND RECOMBINATION PROTEIN RADA, PHOSPHATE ION, naphthalen-2-ol | Authors: | Scott, D.E, Ehebauer, M.T, Pukala, T, Marsh, M, Blundell, T.L, Venkitaraman, A.R, Abell, C, Hyvonen, M. | Deposit date: | 2012-07-20 | Release date: | 2013-02-06 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Using a Fragment-Based Approach to Target Protein-Protein Interactions. Chembiochem, 14, 2013
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5K4Z
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![BU of 5k4z by Molmil](/molmil-images/mine/5k4z) | M. thermoresistible IMPDH in complex with IMP and Compound 6 | Descriptor: | INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase, ~{N}-(4-fluorophenyl)-4-(2~{H}-indazol-6-ylsulfamoyl)-3,5-dimethyl-1~{H}-pyrrole-2-carboxamide | Authors: | Pacitto, A, Ascher, D.B, Blundell, T.L. | Deposit date: | 2016-05-22 | Release date: | 2016-10-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Essential but Not Vulnerable: Indazole Sulfonamides Targeting Inosine Monophosphate Dehydrogenase as Potential Leads against Mycobacterium tuberculosis. ACS Infect Dis, 3, 2017
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5K4X
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![BU of 5k4x by Molmil](/molmil-images/mine/5k4x) | M. thermoresistible IMPDH in complex with IMP and Compound 1 | Descriptor: | INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase, ~{N}-(2~{H}-indazol-6-yl)-3,5-dimethyl-1~{H}-pyrazole-4-sulfonamide | Authors: | Pacitto, A, Ascher, D.B, Blundell, T.L. | Deposit date: | 2016-05-22 | Release date: | 2016-10-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | Essential but Not Vulnerable: Indazole Sulfonamides Targeting Inosine Monophosphate Dehydrogenase as Potential Leads against Mycobacterium tuberculosis. ACS Infect Dis, 3, 2017
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