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7WR7
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BU of 7wr7 by Molmil
Structure of Inhibited-EP
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-carbamimidamidobenzoic acid, Enteropeptidase catalytic light chain, ...
Authors:Yang, X.L, Ding, Z.Y, Huang, H.J.
Deposit date:2022-01-26
Release date:2022-10-26
Last modified:2022-11-23
Method:ELECTRON MICROSCOPY (3.1 Å)
Cite:Cryo-EM structures reveal the activation and substrate recognition mechanism of human enteropeptidase.
Nat Commun, 13, 2022
7WQW
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BU of 7wqw by Molmil
Structure of Active-EP
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Enteropeptidase catalytic light chain, Enteropeptidase non-catalytic heavy chain
Authors:Yang, X.L, Ding, Z.Y, Huang, H.J.
Deposit date:2022-01-26
Release date:2022-10-26
Last modified:2022-11-23
Method:ELECTRON MICROSCOPY (3.2 Å)
Cite:Cryo-EM structures reveal the activation and substrate recognition mechanism of human enteropeptidase.
Nat Commun, 13, 2022
7WQX
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BU of 7wqx by Molmil
Structure of Inactive-EP
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Enteropeptidase
Authors:Yang, X.L, Ding, Z.Y, Huang, H.J.
Deposit date:2022-01-26
Release date:2022-10-26
Last modified:2022-11-23
Method:ELECTRON MICROSCOPY (2.7 Å)
Cite:Cryo-EM structures reveal the activation and substrate recognition mechanism of human enteropeptidase.
Nat Commun, 13, 2022
7QFV
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BU of 7qfv by Molmil
Crystal structure of KLK6 in complex with compound 17a
Descriptor: KLK6 Activity-Based Probe (Ahx-DPhe-Ser(Z)-Dht-Arg-DPP), Kallikrein-6
Authors:Jagtap, P.K.A, Zhang, L, De Vita, E, Tate, E.W, Hennig, J.
Deposit date:2021-12-06
Release date:2022-10-26
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.56 Å)
Cite:A KLK6 Activity-Based Probe Reveals a Role for KLK6 Activity in Pancreatic Cancer Cell Invasion.
J.Am.Chem.Soc., 144, 2022
7VM4
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BU of 7vm4 by Molmil
Crystal structure of uPA in complex with nafamostat
Descriptor: 4-carbamimidamidobenzoic acid, TRIETHYLENE GLYCOL, Urokinase-type plasminogen activator
Authors:Jiang, L.G, Huang, M.D.
Deposit date:2021-10-07
Release date:2022-10-12
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Structural study of the uPA-nafamostat complex reveals a covalent inhibitory mechanism of nafamostat.
Biophys.J., 121, 2022
7VM5
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BU of 7vm5 by Molmil
Crystal structure of uPA in complex with 4-guanidinobenzoic acid
Descriptor: 4-carbamimidamidobenzoic acid, TRIETHYLENE GLYCOL, Urokinase-type plasminogen activator
Authors:Jiang, L.G, Huang, M.D.
Deposit date:2021-10-07
Release date:2022-10-12
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Structural study of the uPA-nafamostat complex reveals a covalent inhibitory mechanism of nafamostat.
Biophys.J., 121, 2022
7VM6
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BU of 7vm6 by Molmil
Crystal structure of uPA in complex with 6-amidino-2-naphthol
Descriptor: 6-oxidanylnaphthalene-2-carboximidamide, SULFATE ION, TRIETHYLENE GLYCOL, ...
Authors:Jiang, L.G, Huang, M.D.
Deposit date:2021-10-07
Release date:2022-10-12
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Structural study of the uPA-nafamostat complex reveals a covalent inhibitory mechanism of nafamostat.
Biophys.J., 121, 2022
8ADT
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BU of 8adt by Molmil
Rational design of a calcium-independent trypsin variant
Descriptor: Serine protease 1
Authors:Simon, A.H, Liebscher, S, Kattner, A, Kattner, C, Bordusa, F.
Deposit date:2022-07-11
Release date:2022-09-14
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Rational Design of a Calcium-Independent Trypsin Variant
Catalysts, 12, 2022
7VO7
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BU of 7vo7 by Molmil
Crystal structure of trypsin in complex with Lima bean trypsin inhibitor at 2.25A resolution.
Descriptor: Bowman-Birk type proteinase inhibitor, CALCIUM ION, CHLORIDE ION, ...
Authors:Ahmad, M.S, Akbar, Z, Choudhary, M.I.
Deposit date:2021-10-12
Release date:2022-08-17
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Insight into the structural basis of the dual inhibitory mode of Lima bean (Phaseolus lunatus) serine protease inhibitor.
Proteins, 91, 2023
7V18
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BU of 7v18 by Molmil
Factor XIa in Complex with Compound 3f
Descriptor: 2-[(1~{R})-3-[bis(fluoranyl)methoxy]-1-[4-(3-methyl-1,2,3-triazol-4-yl)pyrazol-1-yl]propyl]-5-[3-chloranyl-6-(4-chloranyl-1,2,3-triazol-1-yl)-2-fluoranyl-phenyl]-1-oxidanyl-pyridine, CITRIC ACID, Coagulation factor XIa light chain
Authors:Shaffer, P.L, Milligan, C.M.
Deposit date:2022-05-11
Release date:2022-08-03
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.732 Å)
Cite:Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
7V14
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Factor XIa in Complex with Compound 2h
Descriptor: 5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-1,3-thiazole, CITRIC ACID, Coagulation factor XIa light chain
Authors:Shaffer, P.L, Cedervall, P, Milligan, C.M.
Deposit date:2022-05-11
Release date:2022-08-03
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.697 Å)
Cite:Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
7V13
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Factor XIa in Complex with Compound 2g
Descriptor: 3-chloranyl-4-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-5-fluoranyl-pyridine, CITRIC ACID, Coagulation factor XIa light chain
Authors:Shaffer, P.L, Milligan, C.M, Cedervall, P.
Deposit date:2022-05-11
Release date:2022-08-03
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.589 Å)
Cite:Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
7V17
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BU of 7v17 by Molmil
Factor XIa in Complex with Compound 2k
Descriptor: 5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-2-[(1~{R})-2-cyclopropyl-1-[4-(3-methylimidazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidanyl-pyridine, CITRIC ACID, Coagulation factor XIa light chain
Authors:Shaffer, P.L, Milligan, C.M, Cedervall, P.
Deposit date:2022-05-11
Release date:2022-08-03
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.522 Å)
Cite:Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
7V12
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BU of 7v12 by Molmil
Factor XIa in Complex with Compound 2f
Descriptor: 5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-6-fluoranyl-pyridin-2-amine, CITRIC ACID, Coagulation factor XIa light chain
Authors:Shaffer, P.L, Spurlino, J, Milligan, C.M.
Deposit date:2022-05-11
Release date:2022-08-03
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.631 Å)
Cite:Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
7V0Z
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BU of 7v0z by Molmil
Factor XIa in Complex with Compound 2a
Descriptor: Coagulation factor XIa light chain, methyl ~{N}-[4-[1-[(1~{R})-1-[5-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]phenyl]carbamate
Authors:Shaffer, P.L, Spurlino, J, Milligan, C.M.
Deposit date:2022-05-11
Release date:2022-08-03
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
7V16
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BU of 7v16 by Molmil
Factor XIa in Complex with Compound 2j
Descriptor: 5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-2-[(1~{R})-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-1-oxidanyl-pyridine, CITRIC ACID, Coagulation factor XIa light chain
Authors:Shaffer, P.L, Milligan, C.M.
Deposit date:2022-05-11
Release date:2022-08-03
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.505 Å)
Cite:Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
7V11
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BU of 7v11 by Molmil
Factor XIa in Complex with Compound 2e
Descriptor: 5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-6-methyl-pyridin-2-amine, CITRIC ACID, Coagulation factor XIa light chain
Authors:Shaffer, P.L, Milligan, C.M.
Deposit date:2022-05-11
Release date:2022-08-03
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.472 Å)
Cite:Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
7V15
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BU of 7v15 by Molmil
Factor XIa in Complex with Compound 2i
Descriptor: 5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-4-methyl-1,3-thiazole, CITRIC ACID, Coagulation factor XIa light chain
Authors:Shaffer, P.L, Cedervall, P, Milligan, C.M.
Deposit date:2022-05-11
Release date:2022-08-03
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.679 Å)
Cite:Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
7V10
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BU of 7v10 by Molmil
Factor XIa in Complex with Compound 2d
Descriptor: CITRIC ACID, Coagulation factor XIa light chain, methyl ~{N}-[4-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]phenyl]carbamate
Authors:Shaffer, P.L, Spurlino, J, Milligan, C.M.
Deposit date:2022-05-11
Release date:2022-08-03
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.798 Å)
Cite:Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
7NOZ
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BU of 7noz by Molmil
Structure of the nanobody stablized properdin bound alternative pathway proconvertase C3b:FB:FP
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Complement C3 alpha chain, Complement C3 beta chain, ...
Authors:Lorenzen, J, Pedersen, D.V, Andersen, G.R.
Deposit date:2021-02-26
Release date:2022-07-27
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (3.9 Å)
Cite:Structure determination of an unstable macromolecular complex enabled by nanobody-peptide bridging.
Protein Sci., 31, 2022
7FAG
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BU of 7fag by Molmil
Room temperature structure of elastase with high-strength agarose hydrogel
Descriptor: CALCIUM ION, Chymotrypsin-like elastase family member 1, SULFATE ION, ...
Authors:Sugiyama, S, Kakinouchi, K, Adachi, H, Murata, M, Mori, Y.
Deposit date:2021-07-06
Release date:2022-07-06
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Room temperature structure of elastase with high-strength agarose hydrogel
To Be Published
7WHU
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BU of 7whu by Molmil
Human Neutrophil Elastase in-complex with Ecotin Peptide
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Ecotin Peptide, ...
Authors:Shankar, S, Jayaraman, S.
Deposit date:2021-12-31
Release date:2022-07-06
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.89 Å)
Cite:Sequence preference and scaffolding requirement for the inhibition of human neutrophil elastase by ecotin peptide
Protein Sci., 31, 2022
7Z9F
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BU of 7z9f by Molmil
Human anionic trypsin after autoproteolysis at Arg122
Descriptor: CALCIUM ION, Trypsin-2
Authors:Nagel, F, Palm, G.J, Delcea, M, Lammers, M.
Deposit date:2022-03-21
Release date:2022-06-29
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structural Basis of the Pancreatitis-Associated Autoproteolytic Failsafe Mechanism in Human Anionic Trypsin.
J Inflamm Res, 15, 2022
7WB8
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BU of 7wb8 by Molmil
Crystal structure of Bovine Pancreatic Trypsin in complex with 5-Methoxytryptamine at Room Temperature
Descriptor: 2-(5-methoxy-1H-indol-3-yl)ethanamine, CALCIUM ION, Cationic trypsin, ...
Authors:Sakai, N, Okumura, H, Yamamoto, M, Kumasaka, T.
Deposit date:2021-12-15
Release date:2022-06-15
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.38 Å)
Cite:In situ crystal data-collection and ligand-screening system at SPring-8.
Acta Crystallogr.,Sect.F, 78, 2022
7WB9
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Crystal structure of Bovine Pancreatic Trypsin in complex with 5-Chlorotryptamine at Room Temperature
Descriptor: 2-(5-chloranyl-1~{H}-indol-3-yl)ethanamine, CALCIUM ION, Cationic trypsin, ...
Authors:Sakai, N, Okumura, H, Yamamoto, M, Kumasaka, T.
Deposit date:2021-12-15
Release date:2022-06-15
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.56 Å)
Cite:In situ crystal data-collection and ligand-screening system at SPring-8.
Acta Crystallogr.,Sect.F, 78, 2022

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