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2OP9
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BU of 2op9 by Molmil
Substrate Specificity Profiling and Identification of a New Class of Inhibitor for the Major Protease of the SARS Coronavirus
Descriptor: NALPHA-[(BENZYLOXY)CARBONYL]-N-[(1R)-4-HYDROXY-1-METHYL-2-OXOBUTYL]-L-PHENYLALANINAMIDE, Replicase polyprotein 1ab (pp1ab, ORF1AB) 3C-like proteinase (3CL-PRO, ...
Authors:Craik, C.S, Goetz, D.H.
Deposit date:2007-01-27
Release date:2007-07-17
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Substrate Specificity Profiling and Identification of a New Class of Inhibitor for the Major Protease of the SARS Coronavirus.
Biochemistry, 46, 2007
4W5C
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BU of 4w5c by Molmil
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
4W5B
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BU of 4w5b by Molmil
Crystal structure analysis of cruzain with Fragment 1 (N-(1H-benzimidazol-2-yl)-1,3-dimethyl-pyrazole-4-carboxamide)
Descriptor: 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:2015-03-04
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.701 Å)
Cite:Applying Fragments Based- Drug Design to identify multiple binding modes on cysteine protease.
To Be Published
3SO3
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BU of 3so3 by Molmil
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
5FMG
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BU of 5fmg by Molmil
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
1AZ5
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BU of 1az5 by Molmil
UNLIGANDED SIV PROTEASE STRUCTURE IN AN "OPEN" CONFORMATION
Descriptor: SIV PROTEASE
Authors:Rose, R.B, Craik, C.S, Stroud, R.M.
Deposit date:1997-11-25
Release date:1998-05-27
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2 Å)
Cite:Domain flexibility in retroviral proteases: structural implications for drug resistant mutations.
Biochemistry, 37, 1998
8FYU
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BU of 8fyu by Molmil
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
3BN9
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BU of 3bn9 by Molmil
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
7TCZ
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BU of 7tcz by Molmil
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
5V5D
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BU of 5v5d by Molmil
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
5UTE
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BU of 5ute by Molmil
Kaposi's Sarcoma Herpesvirus Protease in Complex with Allosteric Inhibitor
Descriptor: 4-{[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino}-3-[(4-methoxyphenyl)amino]benzoic acid, ORF 17
Authors:Acker, T.M, Gable, J, Bohn, M.-F, Craik, C.S.
Deposit date:2017-02-14
Release date:2017-03-15
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Kaposi's Sarcoma Herpesvirus Protease in Complex with Allosteric Inhibitor
To Be Published
5V5E
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BU of 5v5e by Molmil
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
5UTN
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BU of 5utn by Molmil
Kaposi's Sarcoma Herpesvirus Protease in Complex with Allosteric Inhibitor
Descriptor: 4-{[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino}-3-[(4-fluorophenyl)amino]benzoic acid, CHLORIDE ION, ORF 17
Authors:Acker, T.M, Gable, J, Bohn, M.-F, Craik, C.S.
Deposit date:2017-02-15
Release date:2017-03-29
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Kaposi's Sarcoma Herpesvirus Protease in Complex with Allosteric Inhibitor
To Be Published
5UV3
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BU of 5uv3 by Molmil
Kaposi's Sarcoma Herpesvirus Protease in Complex with Allosteric Inhibitor
Descriptor: 4-{[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino}-3-{[3-(trifluoromethoxy)phenyl]amino}benzoic acid, ORF 17
Authors:Acker, T.M, Gable, J, Bohn, M.-F, Craik, C.S.
Deposit date:2017-02-17
Release date:2017-03-29
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Kaposi's Sarcoma Herpesvirus Protease in Complex with Allosteric Inhibitor
To Be Published
5UVP
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BU of 5uvp by Molmil
Kaposi's Sarcoma Herpesvirus Protease in Complex with Allosteric Inhibitor
Descriptor: 6-(cyclohexylmethyl)-N-{2-[(oxan-4-yl)oxy]-4-(1H-tetrazol-5-yl)phenyl}pyridine-2-carboxamide, ORF 17
Authors:Acker, T.M, Gable, J, Bohn, M.-F, Craik, C.S.
Deposit date:2017-02-20
Release date:2017-03-15
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Kaposi's Sarcoma Herpesvirus Protease in Complex with Allosteric Inhibitor
To Be Published
5UR3
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BU of 5ur3 by Molmil
Kaposi's Sarcoma Herpesvirus Protease in Complex with Allosteric Inhibitor
Descriptor: 4-{[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino}-3-(phenylamino)benzoic acid, KSHV protease
Authors:Acker, T.M, Gable, J, Bohn, M.-F, Craik, C.S.
Deposit date:2017-02-09
Release date:2017-03-08
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Kaposi's Sarcoma Herpesvirus Protease in Complex with Allosteric Inhibitor
To Be Published
6NSV
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BU of 6nsv by Molmil
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
1U9Q
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BU of 1u9q by Molmil
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
6BGJ
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BU of 6bgj by Molmil
Cryo-EM structure of the TMEM16A calcium-activated chloride channel in LMNG
Descriptor: Anoctamin-1, CALCIUM ION
Authors:Dang, S, Feng, S, Tien, J, Peters, C.J, Bulkley, D, Lolicato, M, Zhao, J, Zuberbuhler, K, Ye, W, Qi, L, Chen, T, Craik, C.S, Jan, Y.N, Minor Jr, D.L, Cheng, Y, Jan, L.Y.
Deposit date:2017-10-28
Release date:2017-12-27
Last modified:2024-03-13
Method:ELECTRON MICROSCOPY (3.8 Å)
Cite:Cryo-EM structures of the TMEM16A calcium-activated chloride channel.
Nature, 552, 2017
6BGI
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BU of 6bgi by Molmil
Cryo-EM structure of the TMEM16A calcium-activated chloride channel in nanodisc
Descriptor: Anoctamin-1, CALCIUM ION
Authors:Dang, S, Feng, S, Tien, J, Peters, C.J, Bulkley, D, Lolicato, M, Zhao, J, Zuberbuhler, K, Ye, W, Qi, J, Chen, T, Craik, C.S, Jan, Y.N, Minor Jr, D.L, Cheng, Y, Jan, L.Y.
Deposit date:2017-10-28
Release date:2017-12-27
Last modified:2024-03-13
Method:ELECTRON MICROSCOPY (3.8 Å)
Cite:Cryo-EM structures of the TMEM16A calcium-activated chloride channel.
Nature, 552, 2017
1YTJ
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BU of 1ytj by Molmil
SIV PROTEASE CRYSTALLIZED WITH PEPTIDE PRODUCT
Descriptor: PEPTIDE PRODUCT, SIV PROTEASE
Authors:Rose, R.B, Craik, C.S, Douglas, N.L, Stroud, R.M.
Deposit date:1996-08-01
Release date:1997-03-12
Last modified:2021-11-03
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Three-dimensional structures of HIV-1 and SIV protease product complexes.
Biochemistry, 35, 1996
1YTH
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BU of 1yth by Molmil
SIV PROTEASE CRYSTALLIZED WITH PEPTIDE PRODUCT
Descriptor: HIV PROTEASE, PEPTIDE PRODUCT
Authors:Rose, R.B, Craik, C.S, Douglas, N.L, Stroud, R.M.
Deposit date:1996-08-01
Release date:1997-03-12
Last modified:2021-11-03
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Three-dimensional structures of HIV-1 and SIV protease product complexes.
Biochemistry, 35, 1996
1YTG
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BU of 1ytg by Molmil
SIV PROTEASE CRYSTALLIZED WITH PEPTIDE PRODUCT
Descriptor: HIV PROTEASE, PEPTIDE PRODUCT
Authors:Rose, R.B, Craik, C.S, Douglas, N.L, Stroud, R.M.
Deposit date:1996-08-01
Release date:1997-03-12
Last modified:2021-11-03
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Three-dimensional structures of HIV-1 and SIV protease product complexes.
Biochemistry, 35, 1996
1YTI
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BU of 1yti by Molmil
SIV PROTEASE CRYSTALLIZED WITH PEPTIDE PRODUCT
Descriptor: PEPTIDE PRODUCT, SIV PROTEASE
Authors:Rose, R.B, Craik, C.S, Douglas, N.L, Stroud, R.M.
Deposit date:1996-08-01
Release date:1997-03-12
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Three-dimensional structures of HIV-1 and SIV protease product complexes.
Biochemistry, 35, 1996
1Z8G
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BU of 1z8g by Molmil
Crystal structure of the extracellular region of the transmembrane serine protease hepsin with covalently bound preferred substrate.
Descriptor: ACE-LYS-GLN-LEU-ARG-Chloromethylketone, Serine protease hepsin
Authors:Herter, S, Piper, D.E, Aaron, W, Gabriele, T, Cutler, G, Cao, P, Bhatt, A.S, Choe, Y, Craik, C.S, Walker, N, Meininger, D, Hoey, T, Austin, R.J.
Deposit date:2005-03-30
Release date:2005-05-03
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Hepatocyte growth factor is a preferred in vitro substrate for human hepsin, a membrane-anchored serine protease implicated in prostate and ovarian cancers
Biochem.J., 390, 2005

217705

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