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5C4S
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BU of 5c4s by Molmil
Identification of a Novel Allosteric Binding Site for RORgt Inhibitors
Descriptor: 4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoro-1H-indazol-3-yl}-3-fluorobenzoic acid, GLYCEROL, Nuclear receptor ROR-gamma
Authors:Parthasarathy, G, Soisson, S.
Deposit date:2015-06-18
Release date:2015-12-16
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Identification of an allosteric binding site for ROR gamma t inhibition.
Nat Commun, 6, 2015
6MYN
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BU of 6myn by Molmil
Crystal structure of murine NF-kappaB inducing kinase (NIK) bound to inhibitor R7
Descriptor: (5s,7s)-9-fluoro-10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-yn-1-yl]-N~3~-methyl-6,7-dihydro-5H-5,7-methanoimidazo[2,1-a][2]benzazepine-2,3-dicarboxamide, Mitogen-activated protein kinase kinase kinase 14, SULFATE ION
Authors:Harris, S.F, Smith, M, Barker, J.
Deposit date:2018-11-01
Release date:2019-08-07
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.744 Å)
Cite:Structure Based Design of Potent Selective Inhibitors of Protein Kinase D1 (PKD1).
Acs Med.Chem.Lett., 10, 2019
7C5V
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BU of 7c5v by Molmil
Crystal structure of the iota-carbonic anhydrase from cyanobacterium complexed with bicarbonate
Descriptor: BICARBONATE ION, iota-carbonic anhydrase
Authors:Senda, M, Senda, T.
Deposit date:2020-05-20
Release date:2021-04-28
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Characterization of a novel type of carbonic anhydrase that acts without metal cofactors.
Bmc Biol., 19, 2021
7C5Y
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BU of 7c5y by Molmil
Crystal structure of the iota-carbonic anhydrase from eukaryotic microalga complexed with iodide
Descriptor: IODIDE ION, iota-carbonic anhydrase
Authors:Senda, M, Senda, T.
Deposit date:2020-05-20
Release date:2021-04-28
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Characterization of a novel type of carbonic anhydrase that acts without metal cofactors.
Bmc Biol., 19, 2021
7C5W
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BU of 7c5w by Molmil
Crystal structure of the iota-carbonic anhydrase from cyanobacterium complexed with iodide
Descriptor: IODIDE ION, iota-carbonic anhydrase
Authors:Senda, M, Senda, T.
Deposit date:2020-05-20
Release date:2021-04-28
Last modified:2024-05-29
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Characterization of a novel type of carbonic anhydrase that acts without metal cofactors.
Bmc Biol., 19, 2021
7C5X
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BU of 7c5x by Molmil
Crystal structure of the iota-carbonic anhydrase from eukaryotic microalga complexed with bicarbonate
Descriptor: BICARBONATE ION, iota-carbonic anhydrase
Authors:Senda, M, Senda, T.
Deposit date:2020-05-20
Release date:2021-04-28
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Characterization of a novel type of carbonic anhydrase that acts without metal cofactors.
Bmc Biol., 19, 2021
9FYO
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BU of 9fyo by Molmil
Lacto-N-biosidase from Trueperella pyogenes
Descriptor: NICKEL (II) ION, TrpyGH20, beta-D-galactopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-glucopyranose
Authors:Vuillemin, M, Siebenhaar, S, Zeuner, B, Morth, J.P.
Deposit date:2024-07-03
Release date:2024-10-09
Method:X-RAY DIFFRACTION (2.77 Å)
Cite:Discovery of Lacto-N-biosidases and a Novel N-Acetyllactosaminidase Activity in the CAZy Family GH20: Functional Diversity and Structural Insights.
Chembiochem, 2024
9FYL
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BU of 9fyl by Molmil
Lacto-N-biosidase from Treponema denticola ATCC 35405, HisTag bound in active site
Descriptor: Glycoside hydrolase family 20 catalytic domain-containing protein, ZINC ION
Authors:Vuillemin, M, Siebenhaar, S, Zeuner, B, Morth, J.P.
Deposit date:2024-07-03
Release date:2024-10-09
Method:X-RAY DIFFRACTION (2.24 Å)
Cite:Discovery of Lacto-N-biosidases and a Novel N-Acetyllactosaminidase Activity in the CAZy Family GH20: Functional Diversity and Structural Insights.
Chembiochem, 2024
9FYM
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BU of 9fym by Molmil
Lacto-N-biosidase from Treponema denticola ATCC 35405
Descriptor: Glycoside hydrolase family 20 catalytic domain-containing protein, IMIDAZOLE, SODIUM ION, ...
Authors:Vuillemin, M, Siebenhaar, S, Zeuner, B, Morth, J.P.
Deposit date:2024-07-03
Release date:2024-10-09
Method:X-RAY DIFFRACTION (1.34 Å)
Cite:Discovery of Lacto-N-biosidases and a Novel N-Acetyllactosaminidase Activity in the CAZy Family GH20: Functional Diversity and Structural Insights.
Chembiochem, 2024
9FYN
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BU of 9fyn by Molmil
Lacto-N-biosidase from Trueperella pyogenes
Descriptor: NICKEL (II) ION, lacto-n-biosidase GH20
Authors:Vuillemin, M, Siebenhaar, S, Zeuner, B, Morth, J.P.
Deposit date:2024-07-03
Release date:2024-10-09
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Discovery of Lacto-N-biosidases and a Novel N-Acetyllactosaminidase Activity in the CAZy Family GH20: Functional Diversity and Structural Insights.
Chembiochem, 2024
6SY9
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BU of 6sy9 by Molmil
Structure of the Legionella pneumophila response regulator LqsR
Descriptor: Response regulator
Authors:Hochstrasser, R, Hutter, C.A.J, Arnold, F.M, Baerlocher, K, Seeger, M.A, Hilbi, H.
Deposit date:2019-09-27
Release date:2020-02-05
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:The structure of the Legionella response regulator LqsR reveals amino acids critical for phosphorylation and dimerization.
Mol.Microbiol., 113, 2020
5MKK
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BU of 5mkk by Molmil
Crystal structure of the heterodimeric ABC transporter TmrAB, a homolog of the antigen translocation complex TAP
Descriptor: Multidrug resistance ABC transporter ATP-binding and permease protein, SULFATE ION
Authors:Noell, A, Thomas, C, Tomasiak, T.M, Olieric, V, Wang, M, Diederichs, K, Stroud, R.M, Pos, K.M, Tampe, R.
Deposit date:2016-12-05
Release date:2017-01-18
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Crystal structure and mechanistic basis of a functional homolog of the antigen transporter TAP.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
7OW3
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BU of 7ow3 by Molmil
Crystal structure of HLA-A*11:01 in complex with KRAS peptide (VVVGAGGVGK)
Descriptor: Beta-2-microglobulin, KRAS peptide (VVVGAGGVGK), MHC class I antigen
Authors:Coles, C.H, Karuppiah, V, Robinson, R.A.
Deposit date:2021-06-16
Release date:2022-07-20
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.46 Å)
Cite:Therapeutic high affinity T cell receptor targeting a KRASG12D cancer neoantigen
Nat Commun, 13, 2022
7OW5
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BU of 7ow5 by Molmil
Crystal structure of a TCR in complex with HLA-A*11:01 bound to KRAS peptide (VVVGAGGVGK)
Descriptor: Beta-2-microglobulin, KRAS peptide (VVVGAGGVGK), MHC class I antigen, ...
Authors:Karuppiah, V, Robinson, R.A.
Deposit date:2021-06-16
Release date:2022-07-20
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.58 Å)
Cite:Therapeutic high affinity T cell receptor targeting a KRASG12D cancer neoantigen
Nat Commun, 13, 2022
7OW4
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BU of 7ow4 by Molmil
Crystal structure of HLA-A*11:01 in complex with KRAS G12D peptide (VVVGADGVGK)
Descriptor: Beta-2-microglobulin, KRAS G12D peptide (VVVGADGVGK), MHC class I antigen, ...
Authors:Coles, C.H, Karuppiah, V, Robinson, R.A.
Deposit date:2021-06-16
Release date:2022-07-20
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:Therapeutic high affinity T cell receptor targeting a KRASG12D cancer neoantigen
Nat Commun, 13, 2022
7OW6
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BU of 7ow6 by Molmil
Crystal structure of a TCR in complex with HLA-A*11:01 bound to KRAS G12D peptide (VVVGADGVGK)
Descriptor: Beta-2-microglobulin, KRAS G12D peptide (VVVGADGVGK), MHC class I antigen, ...
Authors:Karuppiah, V, Robinson, R.A.
Deposit date:2021-06-16
Release date:2022-07-20
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.64 Å)
Cite:Therapeutic high affinity T cell receptor targeting a KRASG12D cancer neoantigen
Nat Commun, 13, 2022
7PKO
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BU of 7pko by Molmil
CryoEM structure of Rotavirus NSP2
Descriptor: Non-structural protein 2
Authors:Bravo, J.P.K, Borodavka, A.
Deposit date:2021-08-26
Release date:2021-09-29
Last modified:2024-07-17
Method:ELECTRON MICROSCOPY (3.9 Å)
Cite:Structural basis of rotavirus RNA chaperone displacement and RNA annealing.
Proc.Natl.Acad.Sci.USA, 118, 2021
7PKP
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BU of 7pkp by Molmil
NSP2 RNP complex
Descriptor: Non-structural protein 2
Authors:Bravo, J.P.K, Borodavka, A.
Deposit date:2021-08-26
Release date:2021-09-29
Last modified:2024-07-17
Method:ELECTRON MICROSCOPY (3.1 Å)
Cite:Structural basis of rotavirus RNA chaperone displacement and RNA annealing.
Proc.Natl.Acad.Sci.USA, 118, 2021
2GFW
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BU of 2gfw by Molmil
Structure of wild type E. coli FabF (KASII)
Descriptor: 3-oxoacyl-[acyl-carrier-protein] synthase 2
Authors:Soisson, S.M, Parthasarathy, G.
Deposit date:2006-03-23
Release date:2006-05-23
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Platensimycin is a selective FabF inhibitor with potent antibiotic properties.
Nature, 441, 2006
2GFX
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BU of 2gfx by Molmil
Structure of E. coli FabF(C163Q) in complex with Platensimycin
Descriptor: 3-oxoacyl-[acyl-carrier-protein] synthase 2, PLATENSIMYCIN
Authors:Soisson, S.M, Parthasarathy, G.
Deposit date:2006-03-23
Release date:2006-05-23
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.59 Å)
Cite:Platensimycin is a selective FabF inhibitor with potent antibiotic properties.
Nature, 441, 2006
2GFY
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BU of 2gfy by Molmil
Structure of E. coli FabF(K335A) mutant with covalently linked dodecanoic acid
Descriptor: 3-oxoacyl-[acyl-carrier-protein] synthase 2, LAURIC ACID
Authors:Soisson, S.M, Parthasarathy, G.
Deposit date:2006-03-23
Release date:2006-05-23
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Platensimycin is a selective FabF inhibitor with potent antibiotic properties.
Nature, 441, 2006
2GFV
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BU of 2gfv by Molmil
Structure of E. coli FabF (KASII) C163Q mutant
Descriptor: 3-oxoacyl-[acyl-carrier-protein] synthase 2
Authors:Soisson, S.M, Parthasarathy, G.
Deposit date:2006-03-23
Release date:2006-05-23
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:Platensimycin is a selective FabF inhibitor with potent antibiotic properties.
Nature, 441, 2006
6UCG
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BU of 6ucg by Molmil
Retinoic acid receptor-related orphan receptor (ROR) gamma in complex with allosteric compound 28
Descriptor: (3S,4R)-1-[1-(2-chloro-6-cyclopropylbenzene-1-carbonyl)-4-fluoro-1H-indazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid, Nuclear receptor ROR-gamma
Authors:Palte, R.L, Parthasarathy, G.
Deposit date:2019-09-16
Release date:2020-03-04
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.87 Å)
Cite:Discovery ofN-(Indazol-3-yl)piperidine-4-carboxylic Acids as ROR gamma t Allosteric Inhibitors for Autoimmune Diseases.
Acs Med.Chem.Lett., 11, 2020
8FLH
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BU of 8flh by Molmil
Bruton's tyrosine kinase in complex with an orthosteric inhibitor
Descriptor: 2-(3,5-dichloroanilino)-1-{(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]azepan-1-yl}ethan-1-one, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK
Authors:Metrick, C.M, Marcotte, D.J.
Deposit date:2022-12-21
Release date:2023-03-01
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Discovery of structural diverse reversible BTK inhibitors utilized to develop a novel in vivo CD69 and CD86 PK/PD mouse model.
Bioorg.Med.Chem.Lett., 80, 2023
8FLG
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BU of 8flg by Molmil
Bruton's tyrosine kinase in complex with an orthosteric inhibitor
Descriptor: DIMETHYL SULFOXIDE, N~2~-(3-chlorophenyl)-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]glycinamide, Tyrosine-protein kinase BTK
Authors:Metrick, C.M, Marcotte, D.J.
Deposit date:2022-12-21
Release date:2023-03-01
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of structural diverse reversible BTK inhibitors utilized to develop a novel in vivo CD69 and CD86 PK/PD mouse model.
Bioorg.Med.Chem.Lett., 80, 2023

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