2OP9
 
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4W5B
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4W5C
 | | Crystal structure analysis of cruzain with three Fragments: 1 (N-(1H-benzimidazol-2-yl)-1,3-dimethyl-pyrazole-4-carboxamide), 6 (2-amino-4,6-difluorobenzothiazole) and 9 (N-(1H-benzimidazol-2-yl)-3-(4-fluorophenyl)-1H-pyrazole-4-carboxamide). | | Descriptor: | 4,6-difluoro-1,3-benzothiazol-2-amine, Cruzipain, N-(1H-benzimidazol-2-yl)-1,3-dimethyl-1H-pyrazole-4-carboxamide, ... | | Authors: | Tochowicz, A, McKerrow, J.H, Craik, C.S. | | Deposit date: | 2014-08-17 | | Release date: | 2015-04-08 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.27 Å) | | Cite: | Applying Fragments Based- Drug Design to identify multiple binding modes on cysteine protease.
To Be Published
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2SAM
 | | STRUCTURE OF THE PROTEASE FROM SIMIAN IMMUNODEFICIENCY VIRUS: COMPLEX WITH AN IRREVERSIBLE NON-PEPTIDE INHIBITOR | | Descriptor: | 3-(4-NITRO-PHENOXY)-PROPAN-1-OL, SIV PROTEASE | | Authors: | Rose, R.B, Rose, J.R, Salto, R, Craik, C.S, Stroud, R.M. | | Deposit date: | 1994-07-08 | | Release date: | 1994-10-15 | | Last modified: | 2017-11-29 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure of the protease from simian immunodeficiency virus: complex with an irreversible nonpeptide inhibitor.
Biochemistry, 32, 1993
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3SO3
 | | Structures of Fab-Protease Complexes Reveal a Highly Specific Non-Canonical Mechanism of Inhibition. | | Descriptor: | A11 FAB heavy chain, A11 FAB light chain, GLYCEROL, ... | | Authors: | Schneider, E.L, Farady, C.J, Egea, P.F, Goetz, D.H, Baharuddin, A, Craik, C.S. | | Deposit date: | 2011-06-29 | | Release date: | 2012-06-20 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | A reverse binding motif that contributes to specific protease inhibition by antibodies.
J.Mol.Biol., 415, 2012
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8FYU
 | | Crystal structure of the human CHIP-TPR domain in complex with a 10mer acetylated tau peptide | | Descriptor: | ACE-SER-SER-THR-GLY-SER-ILE-ASP-MET-VAL-ASP, E3 ubiquitin-protein ligase CHIP | | Authors: | Wucherer, K, Bohn, M.F, Basu, K, Nadel, C.M, Gestwicki, J.E, Craik, C.S. | | Deposit date: | 2023-01-26 | | Release date: | 2023-08-30 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.84839141 Å) | | Cite: | Phosphorylation of a Cleaved Tau Proteoform at a Single Residue Inhibits Binding to the E3 Ubiquitin Ligase, CHIP.
Biorxiv, 2023
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6EFK
 | | Crystal structure of the human CHIP TPR domain in complex with a 5mer acetylated HSP70 peptide | | Descriptor: | ACE-ILE-GLU-GLU-VAL-ASP, E3 ubiquitin-protein ligase CHIP, SODIUM ION | | Authors: | Basu, K, Ravalin, M, Bohn, M.-F, Craik, C.S, Gestwicki, J.E. | | Deposit date: | 2018-08-16 | | Release date: | 2019-07-31 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Specificity for latent C termini links the E3 ubiquitin ligase CHIP to caspases.
Nat.Chem.Biol., 15, 2019
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5FMG
 | | Structure and function based design of Plasmodium-selective proteasome inhibitors | | Descriptor: | (2S)-N-[(E,2S)-1-(1H-indol-3-yl)-4-methylsulfonyl-but-3-en-2-yl]-2-[[(2S)-3-(1H-indol-3-yl)-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]-4-methyl-pentanamide, BETA3 PROTEASOME SUBUNIT, PUTATIVE, ... | | Authors: | Li, H, O'Donoghue, A.J, van der Linden, W.A, Xie, S.C, Yoo, E, Foe, I.T, Tilley, L, Craik, C.S, da Fonseca, P.C.A, Bogyo, M. | | Deposit date: | 2015-11-04 | | Release date: | 2016-03-02 | | Last modified: | 2017-08-23 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Structure and Function Based Design of Plasmodium-Selective Proteasome Inhibitors
Nature, 530, 2016
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3BN9
 | | Crystal Structure of MT-SP1 in complex with Fab Inhibitor E2 | | Descriptor: | 1,2-ETHANEDIOL, E2 Fab Heavy Chain, E2 Fab Light Chain, ... | | Authors: | Farady, C.J, Schneider, E.L, Egea, P.F, Goetz, D.H, Craik, C.S. | | Deposit date: | 2007-12-13 | | Release date: | 2008-09-09 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.173 Å) | | Cite: | Structure of an Fab-protease complex reveals a highly specific non-canonical mechanism of inhibition
J.Mol.Biol., 380, 2008
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7TCZ
 | | Human cytomegalovirus protease mutant (C84A, C87A, C138A, C202A) in complex with inhibitor | | Descriptor: | Assemblin, [1-(2-oxopropyl)-4-phenyl-1H-1,2,3-triazol-5-yl]methyl benzylcarbamate | | Authors: | Hulce, K.R, Bohn, M, Ongpipattanakul, C, Jaishankar, P, Renslo, A.R, Craik, C.S. | | Deposit date: | 2021-12-29 | | Release date: | 2022-01-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.67 Å) | | Cite: | Inhibiting a dynamic viral protease by targeting a non-catalytic cysteine.
Cell Chem Biol, 29, 2022
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6NSV
 | | Crystal structure of the human CHIP TPR domain in complex with a 5mer acetylated optimized peptide | | Descriptor: | ACE-LEU-TRP-TRP-PRO-ASP, CHLORIDE ION, E3 ubiquitin-protein ligase CHIP, ... | | Authors: | Basu, K, Ravalin, M, Bohn, M.-F, Craik, C.S, Gestwicki, J.E. | | Deposit date: | 2019-01-25 | | Release date: | 2019-07-31 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.305 Å) | | Cite: | Specificity for latent C termini links the E3 ubiquitin ligase CHIP to caspases.
Nat.Chem.Biol., 15, 2019
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8GCK
 | | Crystal structure of the human CHIP-TPR domain in complex with a 6mer acetylated tau peptide | | Descriptor: | ACE-SER-ILE-ASP-MET-VAL-ASP, E3 ubiquitin-protein ligase CHIP | | Authors: | Wucherer, K, Bohn, M.F, Basu, K, Nadel, C.M, Gestwicki, J.E, Craik, C.S. | | Deposit date: | 2023-03-02 | | Release date: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.36823535 Å) | | Cite: | Intersecting PTMs regulate clearance of pathogenic tau by the ubiquitin ligase CHIP.
To Be Published
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5UTE
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5V5D
 | | Room temperature (280K) crystal structure of Kaposi's sarcoma-associated herpesvirus protease in complex with allosteric inhibitor (compound 250) | | Descriptor: | 4-{[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino}-3-(phenylamino)benzoic acid, ORF 17 | | Authors: | Thompson, M.C, Acker, T.M, Fraser, J.S, Craik, C.S. | | Deposit date: | 2017-03-14 | | Release date: | 2017-04-12 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.104 Å) | | Cite: | Allosteric Inhibitors, Crystallography, and Comparative Analysis Reveal Network of Coordinated Movement across Human Herpesvirus Proteases.
J. Am. Chem. Soc., 139, 2017
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5UTN
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5UV3
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5UVP
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5UR3
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5V5E
 | | Room temperature (280K) crystal structure of Kaposi's sarcoma-associated herpesvirus protease in complex with allosteric inhibitor (compound 733) | | Descriptor: | 4-{[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino}-3-{[3-(trifluoromethoxy)phenyl]amino}benzoic acid, ORF 17 | | Authors: | Thompson, M.C, Acker, T.M, Fraser, J.S, Craik, C.S. | | Deposit date: | 2017-03-14 | | Release date: | 2017-04-12 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.299 Å) | | Cite: | Allosteric Inhibitors, Crystallography, and Comparative Analysis Reveal Network of Coordinated Movement across Human Herpesvirus Proteases.
J. Am. Chem. Soc., 139, 2017
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1U9Q
 | | Crystal structure of cruzain bound to an alpha-ketoester | | Descriptor: | [1-(1-METHYL-4,5-DIOXO-PENT-2-ENYLCARBAMOYL)-2-PHENYL-ETHYL]-CARBAMIC ACID BENZYL ESTER, cruzipain | | Authors: | Lange, M, Weston, S.G, Cheng, H, Culliane, M, Fiorey, M.M, Grisostomi, C, Hardy, L.W, Hartstough, D.S, Pallai, P.V, Tilton, R.F, Baldino, C.M, Brinen, L.S, Engel, J.C, Choe, Y, Price, M.S, Craik, C.S. | | Deposit date: | 2004-08-10 | | Release date: | 2005-03-29 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Development of alpha-keto-based inhibitors of cruzain, a cysteine protease implicated in Chagas disease
Bioorg.Med.Chem., 13, 2005
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1EZU
 | | ECOTIN Y69F, D70P BOUND TO D102N TRYPSIN | | Descriptor: | CALCIUM ION, ECOTIN, TRYPSIN II, ... | | Authors: | Gillmor, S.A, Takeuchi, T, Yang, S.Q, Craik, C.S, Fletterick, R.J. | | Deposit date: | 2000-05-11 | | Release date: | 2000-06-23 | | Last modified: | 2021-11-03 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Compromise and accommodation in ecotin, a dimeric macromolecular inhibitor of serine proteases.
J.Mol.Biol., 299, 2000
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1EZS
 | | CRYSTAL STRUCTURE OF ECOTIN MUTANT M84R, W67A, G68A, Y69A, D70A BOUND TO RAT ANIONIC TRYPSIN II | | Descriptor: | CALCIUM ION, ECOTIN, TRYPSIN II, ... | | Authors: | Gillmor, S.A, Takeuchi, T, Yang, S.Q, Craik, C.S, Fletterick, R.J. | | Deposit date: | 2000-05-11 | | Release date: | 2000-06-23 | | Last modified: | 2021-11-03 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Compromise and accommodation in ecotin, a dimeric macromolecular inhibitor of serine proteases.
J.Mol.Biol., 299, 2000
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1FL1
 | | KSHV PROTEASE | | Descriptor: | POTASSIUM ION, PROTEASE | | Authors: | Reiling, K.K, Pray, T.R, Craik, C.S, Stroud, R.M. | | Deposit date: | 2000-08-11 | | Release date: | 2000-11-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Functional consequences of the Kaposi's sarcoma-associated herpesvirus protease structure: regulation of activity and dimerization by conserved structural elements.
Biochemistry, 39, 2000
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1FI8
 | | RAT GRANZYME B [N66Q] COMPLEXED TO ECOTIN [81-84 IEPD] | | Descriptor: | ECOTIN, NATURAL KILLER CELL PROTEASE 1 | | Authors: | Waugh, S.M, Harris, J.L, Fletterick, R.J, Craik, C.S. | | Deposit date: | 2000-08-03 | | Release date: | 2000-09-13 | | Last modified: | 2021-11-03 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The structure of the pro-apoptotic protease granzyme B reveals the molecular determinants of its specificity
Nat.Struct.Biol., 7, 2000
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1ORF
 | | The Oligomeric Structure of Human Granzyme A Reveals the Molecular Determinants of Substrate Specificity | | Descriptor: | D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, Granzyme A, SULFATE ION | | Authors: | Bell, J.K, Goetz, D.H, Mahrus, S, Harris, J.L, Fletterick, R.J, Craik, C.S. | | Deposit date: | 2003-03-12 | | Release date: | 2003-07-01 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The oligomeric structure of human granzyme A is a determinant of its extended substrate specificity.
Nat.Struct.Biol., 10, 2003
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