4LPM
 
 | | Frog M-ferritin with magnesium, D127E mutant | | Descriptor: | CHLORIDE ION, Ferritin, middle subunit, ... | | Authors: | Torres, R, Behera, R, Goulding, C.W, Theil, E.C. | | Deposit date: | 2013-07-16 | | Release date: | 2014-07-16 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | D127E ion channel exit modification in ferritin nanocages entraps Fe(II) and impairs its distribution to diiron catalytic centers
To be Published
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4LPN
 | | Frog M-ferritin with cobalt, D127E mutant | | Descriptor: | CHLORIDE ION, COBALT (II) ION, Ferritin, ... | | Authors: | Torres, R, Behera, R, Goulding, C.W. | | Deposit date: | 2013-07-16 | | Release date: | 2014-07-16 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | D127E ion channel exit modification in ferritin nanocages entraps Fe(II) and impairs its distribution to diiron catalytic centers
To be Published
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4HFZ
 | | Crystal Structure of an MDM2/P53 Peptide Complex | | Descriptor: | Cellular tumor antigen p53, E3 ubiquitin-protein ligase Mdm2, SULFATE ION | | Authors: | Anil, B, Riedinger, C, Endicott, J.A, Noble, M.E.M. | | Deposit date: | 2012-10-05 | | Release date: | 2013-07-31 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.694 Å) | | Cite: | The structure of an MDM2-Nutlin-3a complex solved by the use of a validated MDM2 surface-entropy reduction mutant.
Acta Crystallogr.,Sect.D, 69, 2013
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4IVH
 | | Crystal structure of QKLVFFAED nonapeptide segment from amyloid beta incorporated into a macrocyclic beta-sheet template | | Descriptor: | SODIUM ION, TERTIARY-BUTYL ALCOHOL, cyclo[Gln-Lys-Leu-Val-Phe-Phe-Ala-Glu-Asp-(delta-linked-Orn)-Hao-Lys-Hao-(p-bromoPhe)-Thr-(delta-linked-Orn)] | | Authors: | Pham, J.D, Chim, N, Goulding, C.W, Nowick, J.S. | | Deposit date: | 2013-01-22 | | Release date: | 2013-07-31 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Structures of beta-Amyloid Peptide Oligomers
J.Am.Chem.Soc., 2013
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4HG7
 | | Crystal Structure of an MDM2/Nutlin-3a complex | | Descriptor: | 4-({(4S,5R)-4,5-bis(4-chlorophenyl)-2-[4-methoxy-2-(propan-2-yloxy)phenyl]-4,5-dihydro-1H-imidazol-1-yl}carbonyl)piperazin-2-one, E3 ubiquitin-protein ligase Mdm2, SULFATE ION | | Authors: | Noble, M.E.M, Anil, B, Riedinger, C, Endicott, J.A. | | Deposit date: | 2012-10-07 | | Release date: | 2013-07-31 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | The structure of an MDM2-Nutlin-3a complex solved by the use of a validated MDM2 surface-entropy reduction mutant.
Acta Crystallogr.,Sect.D, 69, 2013
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3SIK
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3UNO
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3S8D
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4N8J
 | | F60M mutant, RipA structure | | Descriptor: | ACETATE ION, COENZYME A, PHOSPHATE ION, ... | | Authors: | Torres, R, Goulding, C.W. | | Deposit date: | 2013-10-17 | | Release date: | 2014-04-09 | | Last modified: | 2014-04-16 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Structural snapshots along the reaction pathway of Yersinia pestis RipA, a putative butyryl-CoA transferase.
Acta Crystallogr.,Sect.D, 70, 2014
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4NTQ
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3UOI
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3UOF
 | | Mycobacterium tuberculosis bacterioferritin, BfrA | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Bacterioferritin, FE (III) ION, ... | | Authors: | McMath, L.M, Goulding, C.W, TB Structural Genomics Consortium (TBSGC) | | Deposit date: | 2011-11-16 | | Release date: | 2012-11-21 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.902 Å) | | Cite: | Mycobacterium tuberculosis bacterioferritin, BfrA
To be Published
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3HX9
 | | Structure of heme-degrader, MhuD (Rv3592), from Mycobacterium tuberculosis with two hemes bound in its active site | | Descriptor: | CHLORIDE ION, PROTOPORPHYRIN IX CONTAINING FE, Protein Rv3592 | | Authors: | Chim, N, Nguyen, T.Q, Iniguez, A, Goulding, C.W. | | Deposit date: | 2009-06-19 | | Release date: | 2009-12-01 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Unusual Diheme Conformation of the Heme-Degrading Protein from Mycobacterium tuberculosis
J.Mol.Biol., 395, 2009
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4NL5
 | | Mycobacterium tuberculosis heme-degrading protein MhuD in complex with heme and cyanide | | Descriptor: | ACETATE ION, CYANIDE ION, Heme-degrading monooxygenase HmoB, ... | | Authors: | Morse, R.P, Chao, A, Goulding, C.W. | | Deposit date: | 2013-11-13 | | Release date: | 2014-06-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystallographic and Spectroscopic Insights into Heme Degradation by Mycobacterium tuberculosis MhuD.
Inorg.Chem., 53, 2014
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2XFK
 | | Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(ethylamino)-5-((methylsulfonyl)(phenyl)amino)benzamide | | Descriptor: | BETA-SECRETASE 1, N-((1S,2R)-3-(((1S)-2-(CYCLOHEXYLAMINO)-1--METHYL-2-OXOETHYL)AMINO)-2-HYDROXY-1-(PHENYLMETHYL)PROPYL)-3-(ETHYLAMINO)-5-((METHYLSULFONYL)(PHENYL)AMINO)BENZAMIDE | | Authors: | Clarke, B, Cutler, L, Demont, E, Dingwall, C, Dunsdon, R, Hawkins, J, Howes, C, Hussain, I, Maile, G, Matico, R, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Rowland, P, Soleil, V, Smith, K.J, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Wayne, G. | | Deposit date: | 2010-05-24 | | Release date: | 2010-07-07 | | Last modified: | 2019-05-15 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Bace-1 Inhibitors Using Novel Edge-to-Face Interaction with Arg-296
Bioorg.Med.Chem.Lett., 20, 2010
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2XFJ
 | | Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(ethylamino)-5-(2-oxo-1-pyrrolidinyl)benzamide | | Descriptor: | BETA-SECRETASE 1, N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide | | Authors: | Clarke, B, Cutler, L, Demont, E, Dingwall, C, Dunsdon, R, Hawkins, J, Howes, C, Hussain, I, Maile, G, Matico, R, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Rowland, P, Soleil, V, Smith, K.J, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Wayne, G. | | Deposit date: | 2010-05-24 | | Release date: | 2010-07-07 | | Last modified: | 2019-05-15 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Bace-1 Inhibitors Using Novel Edge-to-Face Interaction with Arg-296
Bioorg.Med.Chem.Lett., 20, 2010
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4Q7O
 | | The crystal structure of an immunity protein NMB0503 from Neisseria meningitidis MC58 | | Descriptor: | BROMIDE ION, FORMIC ACID, Immunity protein | | Authors: | Tan, K, Stols, L, Eschenfeldt, W, Babnigg, G, Low, D.A, Hayes, C.S, Goulding, C.W, Joachimiak, A, Midwest Center for Structural Genomics (MCSG), Structure-Function Analysis of Polymorphic CDI Toxin-Immunity Protein Complexes (UC4CDI) | | Deposit date: | 2014-04-25 | | Release date: | 2014-05-14 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | The structure of a contact-dependent growth-inhibition (CDI) immunity protein from Neisseria meningitidis MC58.
Acta Crystallogr F Struct Biol Commun, 71, 2015
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2WF4
 | | Human BACE-1 in complex with 6-ethyl-1-methyl-N-((1S)-2-oxo-1-(phenylmethyl)-3-(tetrahydro-2H-pyran-4-ylamino)propyl)-1,3,4,6- tetrahydro(1,2)thiazepino(5,4,3-cd)indole-8-carboxamide 2,2-dioxide | | Descriptor: | BETA-SECRETASE 1, N-[(1S)-1-BENZYL-2,2-DIHYDROXY-3-(TETRAHYDRO-2H-PYRAN-4-YLAMINO)PROPYL]-6-ETHYL-1-METHYL-1,3,4,6-TETRAHYDRO[1,2]THIAZEPINO[5,4,3-CD]INDOLE-8-CARBOXAMIDE 2,2-DIOXIDE | | Authors: | Charrier, N, Clarke, B, Cutler, L, Demont, E, Dingwall, C, Dunsdon, R, Hawkins, J, Howes, C, Hubbard, J, Hussain, I, Maile, G, Matico, R, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Rowland, P, Soleil, V, Smith, K.J, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Wayne, G. | | Deposit date: | 2009-04-02 | | Release date: | 2009-05-12 | | Last modified: | 2019-05-15 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Second Generation of Bace-1 Inhibitors Part 3: Towards Non Hydroxyethylamine Transition State Mimetics.
Bioorg.Med.Chem.Lett., 19, 2009
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2WF0
 | | Human BACE-1 in complex with 4-ethyl-N-((1S,2R)-2-hydroxy-1-(phenylmethyl)-3-(((3-(trifluoromethyl)phenyl)methyl)amino)propyl)-8-(2-oxo-1-pyrrolidinyl)-6-quinolinecarboxamide | | Descriptor: | BETA-SECRETASE 1, N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{[3-(TRIFLUOROMETHYL)BENZYL]AMINO}PROPYL]-4-ETHYL-8-(2-OXOPYRROLIDIN-1-YL)QUINOLINE-6-CARBOXAMIDE | | Authors: | Charrier, N, Clarke, B, Cutler, L, Demont, E, Dingwall, C, Dunsdon, R, Hawkins, J, Howes, C, Hubbard, J, Hussain, I, Maile, G, Matico, R, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Rowland, P, Soleil, V, Smith, K.J, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Wayne, G. | | Deposit date: | 2009-04-02 | | Release date: | 2009-05-19 | | Last modified: | 2019-05-15 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Second Generation of Bace-1 Inhibitors. Part 1: The Need for Improved Pharmacokinetics.
Bioorg.Med.Chem.Lett., 19, 2009
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4N8I
 | | M31G mutant, RipA structure | | Descriptor: | 4-hydroxybutyrate coenzyme A transferase, ACETATE ION, COENZYME A | | Authors: | Torres, R, Goulding, C.W. | | Deposit date: | 2013-10-17 | | Release date: | 2014-04-09 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.011 Å) | | Cite: | Structural snapshots along the reaction pathway of Yersinia pestis RipA, a putative butyryl-CoA transferase.
Acta Crystallogr.,Sect.D, 70, 2014
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2XFI
 | | Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-((methylsulfonyl)(phenyl)amino)benzamide | | Descriptor: | BETA-SECRETASE 1, N-((1S,2R)-3-(((1S)-2-(CYCLOHEXYLAMINO)-1-METHYL-2-OXOETHYL)AMINO)-2-HYDROXY-1-( PHENYLMETHYL)PROPYL)-3-((METHYLSULFONYL)(PHENYL)AMINO) BENZAMIDE | | Authors: | Clarke, B, Cutler, L, Demont, E, Dingwall, C, Dunsdon, R, Hawkins, J, Howes, C, Hussain, I, Maile, G, Matico, R, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Rowland, P, Soleil, V, Smith, K.J, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Wayne, G. | | Deposit date: | 2010-05-24 | | Release date: | 2010-07-07 | | Last modified: | 2019-05-15 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Bace-1 Inhibitors Using Novel Edge-to-Face Interaction with Arg-296
Bioorg.Med.Chem.Lett., 20, 2010
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4N8H
 | | E61V mutant, RipA structure | | Descriptor: | 4-hydroxybutyrate coenzyme A transferase | | Authors: | Torres, R, Goulding, C.W. | | Deposit date: | 2013-10-17 | | Release date: | 2014-04-09 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural snapshots along the reaction pathway of Yersinia pestis RipA, a putative butyryl-CoA transferase.
Acta Crystallogr.,Sect.D, 70, 2014
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4N8L
 | | E249D mutant, RipA structure | | Descriptor: | Putative 4-hydroxybutyrate coenzyme A transferase | | Authors: | Torres, R, Goulding, C.W. | | Deposit date: | 2013-10-17 | | Release date: | 2014-04-09 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.817 Å) | | Cite: | Structural snapshots along the reaction pathway of Yersinia pestis RipA, a putative butyryl-CoA transferase.
Acta Crystallogr.,Sect.D, 70, 2014
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2WF2
 | | Human BACE-1 in complex with 8-ethyl-N-((1S,2R)-2-hydroxy-3-(((3-(methyloxy)phenyl)methyl)amino)-1-(phenylmethyl)propyl)-1-methyl-3,4,7, 8-tetrahydro-1H,6H-(1,2,5)thiadiazepino(5,4,3-de)quinoxaline-10- carboxamide 2,2-dioxide | | Descriptor: | BETA-SECRETASE 1, N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-8-ETHYL-1-METHYL-3,4,7,8-TETRAHYDRO-1H,6H-[1,2,5]THIADIAZEPINO[5,4,3-DE]QUINOXALINE-10-CARBOXAMIDE 2,2-DIOXIDE | | Authors: | Charrier, N, Clarke, B, Demont, E, Dingwall, C, Dunsdon, R, Hawkins, J, Hubbard, J, Hussain, I, Maile, G, Matico, R, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Rowland, P, Soleil, V, Smith, K.J, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Wayne, G. | | Deposit date: | 2009-04-02 | | Release date: | 2009-05-19 | | Last modified: | 2019-05-15 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Second Generation of Bace-1 Inhibitors Part 2: Optimisation of the Non-Prime Side Substituent.
Bioorg.Med.Chem.Lett., 19, 2009
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4N8K
 | | E249A mutant, RipA structure | | Descriptor: | Putative 4-hydroxybutyrate coenzyme A transferase | | Authors: | Torres, R, Goulding, C.W. | | Deposit date: | 2013-10-17 | | Release date: | 2014-04-09 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural snapshots along the reaction pathway of Yersinia pestis RipA, a putative butyryl-CoA transferase.
Acta Crystallogr.,Sect.D, 70, 2014
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