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3LH3
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BU of 3lh3 by Molmil
DFP modified DegS delta PDZ
Descriptor: Protease degS
Authors:Sohn, J, Grant, R.A, Sauer, R.T.
Deposit date:2010-01-21
Release date:2010-08-25
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Allostery is an intrinsic property of the protease domain of DegS: implications for enzyme function and evolution.
J.Biol.Chem., 285, 2010
6YIT
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BU of 6yit by Molmil
Trypsin inhibitor in complex with bovine trypsin
Descriptor: CALCIUM ION, Cationic trypsin, DIMETHYL SULFOXIDE, ...
Authors:Badran, M.J, Heine, A, Klebe, G.
Deposit date:2020-04-01
Release date:2020-12-02
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Trypsin inhibitor in complex with bovine trypsin
To Be Published
6YIY
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BU of 6yiy by Molmil
Trypsin inhibitor in complex with bovine trypsin
Descriptor: 1H-isoindol-3-amine, CALCIUM ION, Cationic trypsin, ...
Authors:Badran, M.J, Heine, A, Klebe, G.
Deposit date:2020-04-01
Release date:2020-12-02
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.11 Å)
Cite:Trypsin inhibitor in complex with bovine trypsin
To Be Published
6YIU
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BU of 6yiu by Molmil
Trypsin inhibitor in complex with bovine trypsin
Descriptor: 3-aminobenzamide, CALCIUM ION, Cationic trypsin, ...
Authors:Badran, M.J, Heine, A, Klebe, G.
Deposit date:2020-04-01
Release date:2020-12-02
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.36 Å)
Cite:Trypsin inhibitor in complex with bovine trypsin
To Be Published
6YDY
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BU of 6ydy by Molmil
Cationic Trypsin in Complex with a D-Phe-Pro-benzylamine derivative
Descriptor: (2~{S})-~{N}-[[4-(aminomethyl)phenyl]methyl]-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]pyrrolidine-2-carboxamide, CALCIUM ION, Cationic Trypsin
Authors:Ngo, K, Heine, A, Klebe, G.
Deposit date:2020-03-21
Release date:2021-03-31
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Cationic Trypsin in Complex with a D-Phe-Pro-benzylamine derivative
To Be Published
4M7G
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BU of 4m7g by Molmil
Streptomyces Erythraeus Trypsin
Descriptor: Trypsin-like protease
Authors:Blankenship, E, Vukoti, K, Miyagi, M, Lodowski, D.T.
Deposit date:2013-08-12
Release date:2014-03-12
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (0.81 Å)
Cite:Conformational flexibility in the catalytic triad revealed by the high-resolution crystal structure of Streptomyces erythraeus trypsin in an unliganded state.
Acta Crystallogr.,Sect.D, 70, 2014
6YZC
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BU of 6yzc by Molmil
Trypsin inhibitor in complex with bovine trypsin
Descriptor: 1,2-ETHANEDIOL, CALCIUM ION, Cationic trypsin, ...
Authors:Badran, M.J, Heine, A, Klebe, G.
Deposit date:2020-05-06
Release date:2020-12-02
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.42 Å)
Cite:Trypsin inhibitor in complex with bovine trypsin
To Be Published
4MNV
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BU of 4mnv by Molmil
Crystal structure of bicyclic peptide UK729 bound as an acyl-enzyme intermediate to urokinase-type plasminogen activator (uPA)
Descriptor: 1,3,5-tris(bromomethyl)benzene, ACETATE ION, GLYCEROL, ...
Authors:Chen, S, Pojer, F, Heinis, C.
Deposit date:2013-09-11
Release date:2014-02-05
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Peptide ligands stabilized by small molecules.
Angew.Chem.Int.Ed.Engl., 53, 2014
4MPU
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BU of 4mpu by Molmil
Human beta-tryptase co-crystal structure with (6S,8R)-N,N'-bis[3-({4-[3-(aminomethyl)phenyl]piperidin-1-yl}carbonyl)phenyl]-8-hydroxy-6-(1-hydroxycyclobutyl)-5,7-dioxaspiro[3.4]octane-6,8-dicarboxamide
Descriptor: (6S,8R)-N,N'-bis[3-({4-[3-(aminomethyl)phenyl]piperidin-1-yl}carbonyl)phenyl]-8-hydroxy-6-(1-hydroxycyclobutyl)-5,7-dioxaspiro[3.4]octane-6,8-dicarboxamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, SULFATE ION, ...
Authors:White, A, Stein, A.J, Suto, R.K.
Deposit date:2013-09-13
Release date:2015-03-18
Last modified:2019-09-25
Method:X-RAY DIFFRACTION (1.649 Å)
Cite:Target-Directed Self-Assembly of Homodimeric Drugs Against beta-Tryptase.
Acs Med.Chem.Lett., 9, 2018
4MNW
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BU of 4mnw by Molmil
Crystal structure of urokinase-type plasminogen activator (uPA) complexed with bicyclic peptide UK749
Descriptor: 1,3,5-tris(bromomethyl)benzene, ACETATE ION, GLYCEROL, ...
Authors:Chen, S, Pojer, F, Heinis, C.
Deposit date:2013-09-11
Release date:2014-02-05
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (1.49 Å)
Cite:Peptide ligands stabilized by small molecules.
Angew.Chem.Int.Ed.Engl., 53, 2014
4MVN
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BU of 4mvn by Molmil
Crystal structure of the staphylococcal serine protease SplA in complex with a specific phosphonate inhibitor
Descriptor: Serine protease splA, [(1S)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl]phosphonic acid
Authors:Zdzalik, M, Burchacka, E, Niemczyk, J.S, Pustelny, K, Popowicz, G.M, Wladyka, B, Dubin, A, Potempa, J, Sienczyk, M, Dubin, G, Oleksyszyn, J.
Deposit date:2013-09-24
Release date:2014-01-22
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Development and binding characteristics of phosphonate inhibitors of SplA protease from Staphylococcus aureus.
Protein Sci., 23, 2014
6ZFK
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BU of 6zfk by Molmil
Trypsin inhibitor in complex with bovine trypsin
Descriptor: 4-oxo-N-[(1S)-1-(pyridin-3-yl)ethyl]-4-(thiophen-2-yl)butanamide, CALCIUM ION, Cationic trypsin, ...
Authors:Badran, M.J, Heine, A, Klebe, G.
Deposit date:2020-06-17
Release date:2021-01-13
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Trypsin inhibitor in complex with bovine trypsin
To Be Published
6ZFJ
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BU of 6zfj by Molmil
Trypsin inhibitor in complex with bovine trypsin
Descriptor: 1H-isoindol-3-amine, CALCIUM ION, Cationic trypsin, ...
Authors:Badran, M.J, Heine, A, Klebe, G.
Deposit date:2020-06-17
Release date:2021-01-13
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1 Å)
Cite:Trypsin inhibitor in complex with bovine trypsin
To Be Published
4NA8
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BU of 4na8 by Molmil
Factor XIa in complex with the inhibitor 5-aminocarbonyl-2-[3-[(2s,4r)-6-carbamimidoyl-4-methyl-4-phenyl-2,3-dihydro-1h-quinolin-2-yl]phenyl]benzoic acid
Descriptor: 1,2-ETHANEDIOL, 5-aminocarbonyl-2-[3-[(2S,4R)-6-carbamimidoyl-4-methyl-4-phenyl-2,3-dihydro-1H-quinolin-2-yl]phenyl]benzoic acid, Coagulation factor XI, ...
Authors:Wei, A.
Deposit date:2013-10-21
Release date:2014-02-12
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Tetrahydroquinoline Derivatives as Potent and Selective Factor XIa Inhibitors.
J.Med.Chem., 57, 2014
4MNY
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BU of 4mny by Molmil
Crystal structure of urokinase-type plasminogen activator (uPA) complexed with bicyclic peptide UK903
Descriptor: ACETATE ION, GLYCEROL, N,N',N''-benzene-1,3,5-triyltris(2-bromoacetamide), ...
Authors:Chen, S, Pojer, F, Heinis, C.
Deposit date:2013-09-11
Release date:2014-02-05
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Peptide ligands stabilized by small molecules.
Angew.Chem.Int.Ed.Engl., 53, 2014
4NA7
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BU of 4na7 by Molmil
Factor XIA in complex with the inhibitor 3'-[(2S,4R)-6-carbamimidoyl-4-methyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]-4-carbamoyl-5'-[(3-methylbutanoyl)amino]biphenyl-2-carboxylic acid
Descriptor: 3'-[(2S,4R)-6-carbamimidoyl-4-methyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]-4-carbamoyl-5'-[(3-methylbutanoyl)amino]biphenyl-2-carboxylic acid, Coagulation factor XI, SULFATE ION
Authors:Wei, A.
Deposit date:2013-10-21
Release date:2014-02-12
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Tetrahydroquinoline Derivatives as Potent and Selective Factor XIa Inhibitors.
J.Med.Chem., 57, 2014
4MPV
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BU of 4mpv by Molmil
Human beta-tryptase co-crystal structure with (2R,4S)-N,N'-bis[3-({4-[3-(aminomethyl)phenyl]piperidin-1-yl}carbonyl)phenyl]-4-hydroxy-2-(2-hydroxypropan-2-yl)-5,5-dimethyl-1,3-dioxolane-2,4-dicarboxamide
Descriptor: (2R,4S)-N,N'-bis[3-({4-[3-(aminomethyl)phenyl]piperidin-1-yl}carbonyl)phenyl]-4-hydroxy-2-(2-hydroxypropan-2-yl)-5,5-dimethyl-1,3-dioxolane-2,4-dicarboxamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, ...
Authors:White, A, Stein, A.J, Suto, R.
Deposit date:2013-09-13
Release date:2015-03-18
Last modified:2019-09-25
Method:X-RAY DIFFRACTION (2.305 Å)
Cite:Target-Directed Self-Assembly of Homodimeric Drugs Against beta-Tryptase.
Acs Med.Chem.Lett., 9, 2018
6YV5
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BU of 6yv5 by Molmil
Crystal Structure of Serine protease SplB N3Q/S154R from Staphylococcus aureus
Descriptor: SODIUM ION, Serine protease
Authors:Rangel Pereira, M.R, Brear, P, Knyphausen, P, Jermutus, L, Hollfelder, F.
Deposit date:2020-04-27
Release date:2021-05-12
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Crystal Structure of Serine protease SplB N3Q/S154R from Staphylococcus aureus
To Be Published
6YV6
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BU of 6yv6 by Molmil
Crystal Structure of Serine protease SplB N2K/N3Q/S154R from Staphylococcus aureus
Descriptor: DI(HYDROXYETHYL)ETHER, PENTAETHYLENE GLYCOL, Serine protease
Authors:Rangel Pereira, M.R, Brear, P, Knyphausen, P, Jermutus, L, Hollfelder, F.
Deposit date:2020-04-27
Release date:2021-05-12
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.36 Å)
Cite:Crystal Structure of Serine protease SplB N2K/N3Q/S154R from Staphylococcus aureus
to be published
4NIW
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BU of 4niw by Molmil
Crystal structure of trypsiligase (K60E/N143H/Y151H/D189K trypsin) orthorhombic form
Descriptor: CALCIUM ION, Cationic trypsin, GLYCEROL
Authors:Schoepfel, M, Parthier, C, Stubbs, M.T.
Deposit date:2013-11-08
Release date:2014-02-19
Last modified:2014-03-19
Method:X-RAY DIFFRACTION (1.31 Å)
Cite:N-terminal protein modification by substrate-activated reverse proteolysis.
Angew.Chem.Int.Ed.Engl., 53, 2014
4NIV
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BU of 4niv by Molmil
Crystal structure of trypsiligase (K60E/N143H/Y151H/D189K trypsin) trigonal form
Descriptor: CALCIUM ION, Cationic trypsin, GLYCEROL
Authors:Schoepfel, M, Parthier, C, Stubbs, M.T.
Deposit date:2013-11-08
Release date:2014-02-19
Last modified:2014-03-19
Method:X-RAY DIFFRACTION (1 Å)
Cite:N-terminal protein modification by substrate-activated reverse proteolysis.
Angew.Chem.Int.Ed.Engl., 53, 2014
4NFF
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BU of 4nff by Molmil
Human kallikrein-related peptidase 2 in complex with PPACK
Descriptor: D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, Kallikrein-2
Authors:Skala, W, Brandstetter, H, Magdolen, V, Goettig, P.
Deposit date:2013-10-31
Release date:2014-10-29
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure-function analyses of human kallikrein-related peptidase 2 establish the 99-loop as master regulator of activity
J.Biol.Chem., 289, 2014
6ZOV
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BU of 6zov by Molmil
ENTEROPEPTIDASE IN COMPLEX WITH COMPOUND 6
Descriptor: 1,2-ETHANEDIOL, 4-carbamimidamidobenzoic acid, Enteropeptidase, ...
Authors:Cummings, M.D.
Deposit date:2020-07-07
Release date:2020-10-21
Last modified:2024-07-03
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:Targeting Enteropeptidase with Reversible Covalent Inhibitors To Achieve Metabolic Benefits.
J.Pharmacol.Exp.Ther., 375, 2020
4KTU
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BU of 4ktu by Molmil
Bovine trypsin in complex with microviridin J at pH 6.5
Descriptor: CALCIUM ION, Cationic trypsin, microviridin j
Authors:Quitterer, F, Groll, M, Hertweck, C, Dittmann, E.
Deposit date:2013-05-21
Release date:2014-04-02
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Harnessing the evolvability of tricyclic microviridins to dissect protease-inhibitor interactions.
Angew.Chem.Int.Ed.Engl., 53, 2014
6ZQ2
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BU of 6zq2 by Molmil
Cationic trypsin in complex with a derivative of benzamidine
Descriptor: CALCIUM ION, Cationic trypsin, D-phenylalanyl-N-{4-[amino(iminio)methyl]benzyl}-L-prolinamide, ...
Authors:Sandner, A, Heine, A, Klebe, G.
Deposit date:2020-07-09
Release date:2021-07-21
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.29 Å)
Cite:Cationic trypsin in complex with a derivative of benzamidine
To be published

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