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2UXN
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BU of 2uxn by Molmil
Structural Basis of Histone Demethylation by LSD1 Revealed by Suicide Inactivation
Descriptor: CHLORIDE ION, DIHYDROFLAVINE-ADENINE DINUCLEOTIDE, GLYCEROL, ...
Authors:Yang, M, Culhane, J.C, Szewczuk, L.M, Gocke, C.B, Brautigam, C.A, Tomchick, D.R, Machius, M, Cole, P.A, Yu, H.
Deposit date:2007-03-28
Release date:2007-05-29
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.72 Å)
Cite:Structural Basis of Histone Demethylation by Lsd1 Revealed by Suicide Inactivation.
Nat.Struct.Mol.Biol., 14, 2007
2UXX
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BU of 2uxx by Molmil
Human LSD1 Histone Demethylase-CoREST in complex with an FAD- tranylcypromine adduct
Descriptor: CHLORIDE ION, FAD-trans-2-Phenylcyclopropylamine Adduct, GLYCEROL, ...
Authors:Yang, M, Culhane, J.C, Machius, M, Cole, P.A, Yu, H.
Deposit date:2007-03-30
Release date:2007-08-21
Last modified:2019-02-06
Method:X-RAY DIFFRACTION (2.74 Å)
Cite:Structural Basis for the Inhibition of the Lsd1 Histone Demethylase by the Antidepressant Trans-2-Phenylcyclopropylamine.
Biochemistry, 46, 2007
5HFU
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BU of 5hfu by Molmil
Crystal Structure of Human Hexokinase 2 with cmpd 27, a 2-amido-6-benzenesulfonamide glucosamine
Descriptor: Hexokinase-2, ~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-[[(4-cyanophenyl)sulfonylamino]methyl]-2,4,5-tris(oxidanyl)oxan-3-yl]-3-phenyl-benzamide
Authors:Campobasso, N, Zhao, B, Smallwood, A.
Deposit date:2016-01-07
Release date:2016-03-30
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.923 Å)
Cite:Discovery of a Novel 2,6-Disubstituted Glucosamine Series of Potent and Selective Hexokinase 2 Inhibitors.
Acs Med.Chem.Lett., 7, 2016
5HEX
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BU of 5hex by Molmil
Crystal Structure of Human Hexokinase 2 with cmpd 30, a 2-amino-6-benzenesulfonamide glucosamine
Descriptor: 2-[(3-bromobenzene-1-carbonyl)amino]-6-{[(4-carboxy-5-methylfuran-2-yl)sulfonyl]amino}-2,6-dideoxy-alpha-D-glucopyranos e, Hexokinase-2
Authors:Campobasso, N, Zhao, B, Smallwood, A.
Deposit date:2016-01-06
Release date:2016-03-30
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.734 Å)
Cite:Discovery of a Novel 2,6-Disubstituted Glucosamine Series of Potent and Selective Hexokinase 2 Inhibitors.
Acs Med.Chem.Lett., 7, 2016
5HG1
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BU of 5hg1 by Molmil
Crystal Structure of Human Hexokinase 2 with cmpd 1, a C-2-substituted glucosamine
Descriptor: 2-deoxy-2-{[(2E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino}-alpha-D-glucopyranose, 6-O-phosphono-beta-D-glucopyranose, CITRATE ANION, ...
Authors:Campobasso, N, Zhao, B, Smallwood, A.
Deposit date:2016-01-07
Release date:2016-03-30
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.76 Å)
Cite:Discovery of a Novel 2,6-Disubstituted Glucosamine Series of Potent and Selective Hexokinase 2 Inhibitors.
Acs Med.Chem.Lett., 7, 2016
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
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
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
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
7V14
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BU of 7v14 by Molmil
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
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
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
7V13
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BU of 7v13 by Molmil
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
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

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