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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
6ZRB
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BU of 6zrb by Molmil
Crystal structure of SMYD3 conjugate with piperidine-based covalent inhibitor EM127
Descriptor: ACETATE ION, Histone-lysine N-methyltransferase SMYD3, N-[1-(2-Chloroacetyl)piperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide, ...
Authors:Talibov, V.O, Eriksson, D.
Deposit date:2020-07-13
Release date:2022-07-27
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Discovery of the 4-aminopiperidine-based compound EM127 for the site-specific covalent inhibition of SMYD3
Eur.J.Med.Chem., 2022
7AL0
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BU of 7al0 by Molmil
Crystal Structure of Heymonin, a Novel Frog-derived Peptide
Descriptor: CHLORIDE ION, Heymonin
Authors:Kascakova, B, Prudnikova, T, Kuta Smatanova, I, Xu, X.
Deposit date:2020-10-03
Release date:2021-04-21
Last modified:2021-05-05
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Characterization and functional analysis of cathelicidin-MH, a novel frog-derived peptide with anti-septicemic properties.
Elife, 10, 2021
7AHU
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BU of 7ahu by Molmil
Anti-FX Fab of mim8 in complex with human FXa
Descriptor: Anti-FX Fab of mim8 heavy chain, Anti-FX Fab of mim8 light chain, CALCIUM ION, ...
Authors:Johansson, E.
Deposit date:2020-09-25
Release date:2021-07-07
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:A factor VIIIa-mimetic bispecific antibody, Mim8, ameliorates bleeding upon severe vascular challenge in hemophilia A mice.
Blood, 138, 2021
7AHV
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BU of 7ahv by Molmil
Anti-FIXa Fab of mim8 in complex with human FIXa
Descriptor: CALCIUM ION, Coagulation factor IX, L-alpha-glutamyl-N-{(1S)-4-{[amino(iminio)methyl]amino}-1-[(1S)-2-chloro-1-hydroxyethyl]butyl}glycinamide, ...
Authors:Johansson, E.
Deposit date:2020-09-25
Release date:2021-07-07
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (3.11 Å)
Cite:A factor VIIIa-mimetic bispecific antibody, Mim8, ameliorates bleeding upon severe vascular challenge in hemophilia A mice.
Blood, 138, 2021
7MBO
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BU of 7mbo by Molmil
FACTOR XIA (PICHIA PASTORIS; C500S [C122S]) IN COMPLEX WITH THE INHIBITOR Milvexian (BMS-986177), IUPAC NAME:(6R,10S)-10-{4-[5-chloro-2-(4-chloro-1H-1,2,3-triazol-1-yl)phenyl]-6- oxopyrimidin-1(6H)-yl}-1-(difluoromethyl)-6-methyl-1,4,7,8,9,10-hexahydro-15,11- (metheno)pyrazolo[4,3-b][1,7]diazacyclotetradecin-5(6H)-one
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Coagulation factor XIa light chain, Milvexian
Authors:Sheriff, S.
Deposit date:2021-04-01
Release date:2021-09-15
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (0.924 Å)
Cite:Discovery of Milvexian, a High-Affinity, Orally Bioavailable Inhibitor of Factor XIa in Clinical Studies for Antithrombotic Therapy.
J.Med.Chem., 65, 2022
7M7C
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BU of 7m7c by Molmil
Crystal Structure of Hip1 (Rv2224c) mutant - T466A/S228DHA (dehydroalanine)
Descriptor: Carboxylesterase A
Authors:Naffin-Olivos, J.L, Daab, A, Goldfarb, N.E, Doran, M.H, Baikovitz, J, Liu, D, Sun, S, White, A, Dunn, B.M, Rengarajan, J, Petsko, G.A, Ringe, D.
Deposit date:2021-03-27
Release date:2022-03-30
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Inhibitors and Inactivators of Mycobacterium tuberculosis serine protease Hip1 (Rv2224c)
To Be Published
5J12
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BU of 5j12 by Molmil
Structure of human TSLP:TSLPR in complex with mouse IL-7Ralpha
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Cytokine receptor-like factor 2, Interleukin-7 receptor subunit alpha, ...
Authors:Verstraete, K, Savvides, S.N.
Deposit date:2016-03-28
Release date:2017-04-05
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (3.55 Å)
Cite:Structure of human TSLP:TSLPR in complex with mouse IL-7Ralpha
To Be Published
5BKM
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BU of 5bkm by Molmil
Crystal Structure of Hip1 (Rv2224c) mutant - S228DHA (dehydroalanine)
Descriptor: Carboxylesterase A
Authors:Naffin-Olivos, J.L, Daab, A, Goldfarb, N.E, Doran, M.H, Baikovitz, J, Liu, D, Sun, S, White, A, Dunn, B.M, Rengarajan, J, Petsko, G.A, Ringe, D.
Deposit date:2021-03-20
Release date:2022-03-23
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.703 Å)
Cite:Crystal Structure of Hip1 (Rv2224c) mutant - S228DHA (dehydroalanine)
To Be Published
5KEC
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BU of 5kec by Molmil
Structure of K. pneumonia MrkH in its apo state.
Descriptor: Flagellar brake protein YcgR
Authors:Schumacher, M.
Deposit date:2016-06-09
Release date:2016-08-17
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.949 Å)
Cite:to be published: Structures of K. pneumonia MrkH: dual utilization of the PilZ fold for c-di-GMP and DNA binding by a novel activator of biofilm genes
To Be Published
5JO7
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BU of 5jo7 by Molmil
Henbane premnaspirodiene synthase (HPS), also known as Henbane vetispiradiene synthase (HVS) from Hyoscyamus muticus
Descriptor: Vetispiradiene synthase 1
Authors:Koo, H.J, Xu, Y, Louie, G.V, Bowman, M, Noel, J.P.
Deposit date:2016-05-02
Release date:2017-05-03
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Functional study of terpene synthase from 512 mutant library of henbane premnaspirodiene synthase reveals protein residue interactions
To Be Published
5D2J
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BU of 5d2j by Molmil
4-oxalocrotonate decarboxylase from Pseudomonas putida G7 - complexed with magnesium and adipate
Descriptor: 1,2-ETHANEDIOL, 4-oxalocrotonate decarboxylase NahK, ACETATE ION, ...
Authors:Guimaraes, S.L, Nagem, R.A.P.
Deposit date:2015-08-05
Release date:2016-05-04
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.718 Å)
Cite:Crystal Structures of Apo and Liganded 4-Oxalocrotonate Decarboxylase Uncover a Structural Basis for the Metal-Assisted Decarboxylation of a Vinylogous beta-Keto Acid.
Biochemistry, 55, 2016
5D2F
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BU of 5d2f by Molmil
4-oxalocrotonate decarboxylase from Pseudomonas putida G7 - apo form
Descriptor: 1,2-ETHANEDIOL, 4-oxalocrotonate decarboxylase NahK, ACETATE ION, ...
Authors:Guimaraes, S.L, Nagem, R.A.P.
Deposit date:2015-08-05
Release date:2016-05-04
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.738 Å)
Cite:Crystal Structures of Apo and Liganded 4-Oxalocrotonate Decarboxylase Uncover a Structural Basis for the Metal-Assisted Decarboxylation of a Vinylogous beta-Keto Acid.
Biochemistry, 55, 2016
5IWC
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BU of 5iwc by Molmil
Mycobacterium tuberculosis CysM in complex with the Urea-scaffold inhibitor 3 [4-(3-([1,1'-Biphenyl]-3-yl)ureido)-2-hydroxybenzoic acid]
Descriptor: 4-{[([1,1'-biphenyl]-3-yl)carbamoyl]amino}-2-hydroxybenzoic acid, O-phosphoserine sulfhydrylase, PYRIDOXAL-5'-PHOSPHATE
Authors:Schnell, R, Maric, S, Lindqvist, Y, Schneider, G.
Deposit date:2016-03-22
Release date:2016-08-17
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Inhibitors of the Cysteine Synthase CysM with Antibacterial Potency against Dormant Mycobacterium tuberculosis.
J.Med.Chem., 59, 2016
5J13
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BU of 5j13 by Molmil
Structural basis for TSLP antagonism by the therapeutic antibody Tezepelumab (MEDI9929 / AMG-157)
Descriptor: SULFATE ION, Thymic stromal lymphopoietin, anti-TSLP Fab-fragment, ...
Authors:Verstraete, K, Savvides, S.N.
Deposit date:2016-03-28
Release date:2017-04-05
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.298 Å)
Cite:Structure and antagonism of the receptor complex mediated by human TSLP in allergy and asthma.
Nat Commun, 8, 2017
5D2I
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BU of 5d2i by Molmil
4-oxalocrotonate decarboxylase from Pseudomonas putida G7 - complexed with calcium and acetate
Descriptor: 1,2-ETHANEDIOL, 4-oxalocrotonate decarboxylase NahK, ACETATE ION, ...
Authors:Guimaraes, S.L, Nagem, R.A.P.
Deposit date:2015-08-05
Release date:2016-05-04
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Crystal Structures of Apo and Liganded 4-Oxalocrotonate Decarboxylase Uncover a Structural Basis for the Metal-Assisted Decarboxylation of a Vinylogous beta-Keto Acid.
Biochemistry, 55, 2016
5D2G
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BU of 5d2g by Molmil
4-oxalocrotonate decarboxylase from Pseudomonas putida G7 - complexed with magnesium
Descriptor: 1,2-ETHANEDIOL, 4-oxalocrotonate decarboxylase NahK, ACETATE ION, ...
Authors:Guimaraes, S.L, Nagem, R.A.P.
Deposit date:2015-08-05
Release date:2016-05-04
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.897 Å)
Cite:Crystal Structures of Apo and Liganded 4-Oxalocrotonate Decarboxylase Uncover a Structural Basis for the Metal-Assisted Decarboxylation of a Vinylogous beta-Keto Acid.
Biochemistry, 55, 2016
5DBQ
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BU of 5dbq by Molmil
Crystal structure of insect thioredoxin at 1.95 Angstroms
Descriptor: Thioredoxin
Authors:Klinke, S, Tejedor, M.D, Cerutti, M.L, Giacometti, R, Otero, L.H, Goldbaum, F.A, Zavala, J.A, Wolosiuk, R.A, Pagano, E.A.
Deposit date:2015-08-21
Release date:2016-08-24
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Crystal structure of insect thioredoxin at 1.95 Angstroms
To Be Published
5DAE
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BU of 5dae by Molmil
Kazal type inhibitor from salivary glands of Aedes aegypti mosquito
Descriptor: AAEL006007-PA
Authors:Torquato, R.J.S, Pereira, P.J.B, Tanaka, A.S.
Deposit date:2015-08-19
Release date:2016-09-07
Last modified:2020-01-01
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:High-resolution structure of a Kazal-type serine protease inhibitor from the dengue vector Aedes aegypti.
Acta Crystallogr F Struct Biol Commun, 73, 2017
5DIR
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BU of 5dir by Molmil
membrane protein at 2.8 Angstroms
Descriptor: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Globomycin, Lipoprotein signal peptidase
Authors:Vogeley, L, El Arnaout, T, Bailey, J, Boland, C, Caffrey, M.
Deposit date:2015-09-01
Release date:2016-03-02
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structural basis of lipoprotein signal peptidase II action and inhibition by the antibiotic globomycin.
Science, 351, 2016
5LAA
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BU of 5laa by Molmil
X-RAY STRUCTURE OF THE METHYLTRANSFERASE SUBUNIT A FROM METHANOTHERMUS FERVIDUS IN COMPLEX WITH COBALAMIN
Descriptor: COBALAMIN, Tetrahydromethanopterin S-methyltransferase subunit A
Authors:Wagner, T, Ermler, U, Shima, S.
Deposit date:2016-06-14
Release date:2016-07-06
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (3 Å)
Cite:MtrA of the sodium ion pumping methyltransferase binds cobalamin in a unique mode.
Sci Rep, 6, 2016
5D2K
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BU of 5d2k by Molmil
4-oxalocrotonate decarboxylase from Pseudomonas putida G7 - complexed with magnesium and 2-oxoadipate
Descriptor: 1,2-ETHANEDIOL, 2-OXOADIPIC ACID, 4-oxalocrotonate decarboxylase NahK, ...
Authors:Guimaraes, S.L, Nagem, R.A.P.
Deposit date:2015-08-05
Release date:2016-05-04
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.571 Å)
Cite:Crystal Structures of Apo and Liganded 4-Oxalocrotonate Decarboxylase Uncover a Structural Basis for the Metal-Assisted Decarboxylation of a Vinylogous beta-Keto Acid.
Biochemistry, 55, 2016
5D2H
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BU of 5d2h by Molmil
4-oxalocrotonate decarboxylase from Pseudomonas putida G7 - complexed with magnesium and alpha-ketoglutarate
Descriptor: 1,2-ETHANEDIOL, 2-OXOGLUTARIC ACID, 4-oxalocrotonate decarboxylase NahK, ...
Authors:Guimaraes, S.L, Nagem, R.A.P.
Deposit date:2015-08-05
Release date:2016-05-04
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.936 Å)
Cite:Crystal Structures of Apo and Liganded 4-Oxalocrotonate Decarboxylase Uncover a Structural Basis for the Metal-Assisted Decarboxylation of a Vinylogous beta-Keto Acid.
Biochemistry, 55, 2016
5DR5
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BU of 5dr5 by Molmil
Crystal structure of the sclerostin-neutralizing Fab AbD09097
Descriptor: AbD09097 Fab heavy chain, AbD09097 Fab light chain
Authors:Mueller, T.D, Boschert, V, Weidauer, S.E, Muth, E.M, Knappik, A, Frisch, C.
Deposit date:2015-09-15
Release date:2016-08-31
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Generation and Affinity Maturation of Neutralizing Anti-Sclerostin Antibodies
to be published
5E3J
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BU of 5e3j by Molmil
The response regulator RstA is a potential drug target for Acinetobacter baumannii
Descriptor: Response regulator RstA
Authors:Russo, T.A, Manohar, A, Beanan, J.M, Olson, R, MacDonald, U, Graham, J, Umland, T.C.
Deposit date:2015-10-02
Release date:2016-05-04
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:The Response Regulator BfmR Is a Potential Drug Target for Acinetobacter baumannii.
Msphere, 1, 2016

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