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7JR8
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BU of 7jr8 by Molmil
H-PDGS complexed with a 2-phenylimidazo[1,2-a]pyridine-6-carboxamide inhibitors
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, GLUTATHIONE, ...
Authors:Nolte, R.T, Somers, D.O, Gampe, R.T.
Deposit date:2020-08-11
Release date:2021-05-26
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.13 Å)
Cite:A knowledge-based, structural-aided discovery of a novel class of 2-phenylimidazo[1,2-a]pyridine-6-carboxamide H-PGDS inhibitors.
Bioorg.Med.Chem.Lett., 47, 2021
7JR6
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BU of 7jr6 by Molmil
H-PDGS complexed with a 2-phenylimidazo[1,2-a]pyridine-6-carboxamide inhibitors
Descriptor: 1-(3-fluorophenyl)-N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide, GLUTATHIONE, Hematopoietic prostaglandin D synthase, ...
Authors:Nolte, R.T, Somers, D.O, Gampe, R.T.
Deposit date:2020-08-11
Release date:2021-05-26
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:A knowledge-based, structural-aided discovery of a novel class of 2-phenylimidazo[1,2-a]pyridine-6-carboxamide H-PGDS inhibitors.
Bioorg.Med.Chem.Lett., 47, 2021
4W4S
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BU of 4w4s by Molmil
Crystal structure of ent-kaurene synthase BJKS from bradyrhizobium japonicum in complex with BPH-629
Descriptor: Uncharacterized protein blr2150, [2-(3-DIBENZOFURAN-4-YL-PHENYL)-1-HYDROXY-1-PHOSPHONO-ETHYL]-PHOSPHONIC ACID
Authors:Liu, W, Zheng, Y, Huang, C.H, Guo, R.T.
Deposit date:2014-08-15
Release date:2015-01-14
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure, function and inhibition of ent-kaurene synthase from Bradyrhizobium japonicum.
Sci Rep, 4, 2014
4W4R
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BU of 4w4r by Molmil
Crystal structure of ent-kaurene synthase BJKS from bradyrhizobium japonicum
Descriptor: Uncharacterized protein blr2150
Authors:Liu, W, Zheng, Y, Huang, C.H, Ko, T.P, Guo, R.T.
Deposit date:2014-08-15
Release date:2015-01-14
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Structure, function and inhibition of ent-kaurene synthase from Bradyrhizobium japonicum.
Sci Rep, 4, 2014
7QPB
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BU of 7qpb by Molmil
Catalytic C-lobe of the HECT-type ubiquitin ligase E6AP in complex with a hybrid foldamer-peptide macrocycle
Descriptor: Isoform I of Ubiquitin-protein ligase E3A, hybrid foldamer-peptide macrocycle
Authors:Dengler, S, Howard, R.T, Morozov, V, Tsiamantas, C, Douat, C, Suga, H, Huc, I.
Deposit date:2022-01-03
Release date:2023-09-27
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.342 Å)
Cite:Display Selection of a Hybrid Foldamer-Peptide Macrocycle.
Angew.Chem.Int.Ed.Engl., 62, 2023
4WOQ
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BU of 4woq by Molmil
Crystal Structures of CdNal from Clostridium difficile in complex with ketobutyric
Descriptor: 2-KETOBUTYRIC ACID, N-acetylneuraminate lyase
Authors:Liu, W.D, Guo, R.T, Cui, Y.F, Chen, X, Wu, Q.Q, Zhu, D.M.
Deposit date:2014-10-16
Release date:2015-10-21
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystal Structures of CdNal from Clostridium difficile in complex with ketobutyric
to be published
4WOZ
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BU of 4woz by Molmil
Crystal Structures of CdNal from Clostridium difficile in complex with mannosamine
Descriptor: 2-(ACETYLAMINO)-2-DEOXY-D-MANNOSE, N-acetylneuraminate lyase
Authors:Liu, W.D, Guo, R.T, Cui, Y.F, Chen, X, Wu, Q.Q, Zhu, D.M.
Deposit date:2014-10-17
Release date:2015-10-21
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Crystal Structures of CdNal from Clostridium difficile in complex with mannosamine
to be published
4WNQ
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BU of 4wnq by Molmil
THE MOLECULAR BASES OF DELTA/ALPHA-BETA T-CELL MEDIATED ANTIGEN RECOGNITION
Descriptor: TCR Variable Beta 2 (TRBV20) chain and TCR constant Beta chain, TCR Variable Delta 1 chain and TCR constant Alpha chain
Authors:Pellicci, D.G, Uldrich, A.P, Le Nours, J, Ross, F, Chabrol, E, Eckle, S.B.G, de Boer, R, Lim, R.T, McPherson, K, Besra, G, Howell, A.R, Moretta, L, McCluskey, J, Heemskerk, M.H.M, Gras, S, Rossjohn, J, Godfrey, D.I.
Deposit date:2014-10-14
Release date:2014-11-26
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:The molecular bases of delta / alpha beta T cell-mediated antigen recognition.
J.Exp.Med., 211, 2014
4WO4
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BU of 4wo4 by Molmil
The molecular bases of Delta/Alpha beta T cell-mediated antigen recognition.
Descriptor: (15Z)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]tetracos-15-enamide, 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, ...
Authors:Pellicci, D.G, Uldrich, A.P, Le Nours, J, Ross, F, Chabrol, E, Eckle, S.B.G, de Boer, R, Lim, R.T, McPherson, K, Besra, G, Howell, A.R, Moretta, L, McCluskey, J, Heemskerk, M.H.M, Gras, S, Rossjohn, J, Godfrey, D.I.
Deposit date:2014-10-15
Release date:2014-11-26
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:The molecular bases of delta / alpha beta T cell-mediated antigen recognition.
J.Exp.Med., 211, 2014
7SJY
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BU of 7sjy by Molmil
Crystal structure of Clostridium thermocellum RsgI9 S1C-NTF2 bi-domain
Descriptor: Anti-sigma-I factor RsgI9, GLYCEROL
Authors:Mahoney, B.J, Cascio, D, Clubb, R.T.
Deposit date:2021-10-19
Release date:2022-03-02
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2 Å)
Cite:The structure of the Clostridium thermocellum RsgI9 ectodomain provides insight into the mechanism of biomass sensing.
Proteins, 90, 2022
4Z2A
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BU of 4z2a by Molmil
Crystal structure of unglycosylated apo human furin @1.89A
Descriptor: 1,2-ETHANEDIOL, CALCIUM ION, Furin, ...
Authors:Gampe, R.T, Pearce, K, Reid, R.
Deposit date:2015-03-29
Release date:2016-05-04
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:BacMam production and crystal structure of nonglycosylated apo human furin at 1.89A resolution
Acta Crystallogr.,Sect.F, 2019
6YSE
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BU of 6yse by Molmil
Gp4 from the Pseudomonas phage LUZ24
Descriptor: Gp4
Authors:Bdira, F.B, Volkov, A.N, Dame, R.T.
Deposit date:2020-04-22
Release date:2021-05-12
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:Novel anti-repression mechanism of H-NS proteins by a phage protein.
Nucleic Acids Res., 49, 2021
7B1O
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BU of 7b1o by Molmil
Crystal structure of the indoleamine 2,3-dioxygenase 1 (IDO1) in complex with compound 22
Descriptor: 4-chloranyl-N-[(1R)-1-[(1S,5R)-3-quinolin-4-yloxy-6-bicyclo[3.1.0]hexanyl]propyl]benzamide, Indoleamine 2,3-dioxygenase 1
Authors:Lammens, A, Krapp, S, Lewis, R.T, Hamilton, M.M.
Deposit date:2020-11-25
Release date:2021-09-29
Method:X-RAY DIFFRACTION (2.58 Å)
Cite:Discovery of IACS-9779 and IACS-70465 as Potent Inhibitors Targeting Indoleamine 2,3-Dioxygenase 1 (IDO1) Apoenzyme.
J.Med.Chem., 64, 2021
8SQX
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BU of 8sqx by Molmil
Solution structure of the basal pilin SpaB from Corynebacterium diphtheriae
Descriptor: Putative surface anchored protein
Authors:Sue, C.K, Mahoney, B.J, Cheung, N.A, Clubb, R.T.
Deposit date:2023-05-04
Release date:2023-06-07
Last modified:2024-01-31
Method:SOLUTION NMR
Cite:The basal and major pilins in the Corynebacterium diphtheriae SpaA pilus adopt similar structures that competitively react with the pilin polymerase.
Biopolymers, 115, 2024
966C
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BU of 966c by Molmil
CRYSTAL STRUCTURE OF FIBROBLAST COLLAGENASE-1 COMPLEXED TO A DIPHENYL-ETHER SULPHONE BASED HYDROXAMIC ACID
Descriptor: CALCIUM ION, MMP-1, N-HYDROXY-2-[4-(4-PHENOXY-BENZENESULFONYL)-TETRAHYDRO-PYRAN-4-YL]-ACETAMIDE, ...
Authors:Lovejoy, B, Welch, A, Carr, S, Luong, C, Broka, C, Hendricks, R.T, Campbell, J, Walker, K, Martin, R, Van Wart, H, Browner, M.F.
Deposit date:1998-08-07
Release date:1999-08-07
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal structures of MMP-1 and -13 reveal the structural basis for selectivity of collagenase inhibitors.
Nat.Struct.Biol., 6, 1999
8S99
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BU of 8s99 by Molmil
Crystal structure of the TYK2 pseudokinase domain in complex with compound 11
Descriptor: (8S)-N-[(1R,2S)-2-fluorocyclopropyl]-5-{[(1M,2'M)-3'-fluoro-2-oxo-2H-[1,2'-bipyridin]-3-yl]amino}-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide, 1,2-ETHANEDIOL, ACETATE ION, ...
Authors:Toms, A.V, Leit, S, Greenwood, J.R, Carriero, S, Mondal, S, Abel, R, Ashwell, M, Blanchette, H, Boyles, N, Cartwright, M, Collis, A, Feng, S, Ghanakota, P, Harriman, G.C, Hosagrahara, V, Kaila, N, Kapeller, R, Rafi, S, Romero, D.L, Tarantino, P, Timaniya, J, Wester, R.T, Westlin, W, Srivastava, B, Miao, W, Tummino, P, McElwee, J.J, Edmondson, S.D, Massee, C.E.
Deposit date:2023-03-27
Release date:2023-07-26
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Discovery of a Potent and Selective Tyrosine Kinase 2 Inhibitor: TAK-279.
J.Med.Chem., 66, 2023
8S9A
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BU of 8s9a by Molmil
Crystal structure of the TYK2 pseudokinase domain in complex with TAK-279
Descriptor: (8S)-N-[(1R,2R)-2-methoxycyclobutyl]-7-(methylamino)-5-{[(1P,2'P)-2-oxo-2H-[1,2'-bipyridin]-3-yl]amino}pyrazolo[1,5-a]pyrimidine-3-carboxamide, 1,2-ETHANEDIOL, ACETATE ION, ...
Authors:Toms, A.V, Leit, S, Greenwood, J.R, Carriero, S, Mondal, S, Abel, R, Ashwell, M, Blanchette, H, Boyles, N, Cartwright, M, Collis, A, Feng, S, Ghanakota, P, Harriman, G.C, Hosagrahara, V, Kaila, N, Kapeller, R, Rafi, S, Romero, D.L, Tarantino, P, Timaniya, J, Wester, R.T, Westlin, W, Srivastava, B, Miao, W, Tummino, P, McElwee, J.J, Edmondson, S.D, Massee, C.E.
Deposit date:2023-03-27
Release date:2023-07-26
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Discovery of a Potent and Selective Tyrosine Kinase 2 Inhibitor: TAK-279.
J.Med.Chem., 66, 2023
8S98
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BU of 8s98 by Molmil
Crystal structure of the TYK2 pseudokinase domain in complex with compound 8
Descriptor: (8S)-N-cyclopropyl-5-[(2-methoxypyridin-3-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide, Non-receptor tyrosine-protein kinase TYK2
Authors:Toms, A.V, Leit, S, Greenwood, J.R, Carriero, S, Mondal, S, Abel, R, Ashwell, M, Blanchette, H, Boyles, N, Cartwright, M, Collis, A, Feng, S, Ghanakota, P, Harriman, G.C, Hosagrahara, V, Kaila, N, Kapeller, R, Rafi, S, Romero, D.L, Tarantino, P, Timaniya, J, Wester, R.T, Westlin, W, Srivastava, B, Miao, W, Tummino, P, McElwee, J.J, Edmondson, S.D, Massee, C.E.
Deposit date:2023-03-27
Release date:2023-07-26
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.87 Å)
Cite:Discovery of a Potent and Selective Tyrosine Kinase 2 Inhibitor: TAK-279.
J.Med.Chem., 66, 2023
8SMU
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BU of 8smu by Molmil
Integral fusion of the HtaA CR2 domain from Corynebacterium diphtheriae within EGFP
Descriptor: CHLORIDE ION, GLYCEROL, HtaACR2 integral fusion within enhanced green fluorescent protein, ...
Authors:Mahoney, B.J, Cascio, D, Clubb, R.T.
Deposit date:2023-04-26
Release date:2023-09-27
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Development and atomic structure of a new fluorescence-based sensor to probe heme transfer in bacterial pathogens.
J.Inorg.Biochem., 249, 2023
7K7F
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BU of 7k7f by Molmil
Solution Structure of the Corynebacterium diphtheriae SpaA Pilin-Signal Peptide Complex
Descriptor: Putative surface-anchored fimbrial subunit, SpaA sorting signal peptide
Authors:McConnell, S.A, Clubb, R.T.
Deposit date:2020-09-22
Release date:2021-03-10
Last modified:2021-04-21
Method:SOLUTION NMR
Cite:Sortase-assembled pili in Corynebacterium diphtheriae are built using a latch mechanism.
Proc.Natl.Acad.Sci.USA, 118, 2021
7M1M
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BU of 7m1m by Molmil
Crystal structure of Pseudomonas aeruginosa ClpP1
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, ATP-dependent Clp protease proteolytic subunit
Authors:Mawla, G.D, Grant, R.A, Baker, T.A, Sauer, R.T.
Deposit date:2021-03-13
Release date:2021-03-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:ClpP1P2 peptidase activity promotes biofilm formation in Pseudomonas aeruginosa.
Mol.Microbiol., 115, 2021
7M1L
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BU of 7m1l by Molmil
Crystal structure of Pseudomonas aeruginosa ClpP2
Descriptor: ATP-dependent Clp protease proteolytic subunit, PHOSPHATE ION
Authors:Hall, B.M, Grant, R.A, Baker, T.A, Sauer, R.T.
Deposit date:2021-03-13
Release date:2021-03-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2 Å)
Cite:ClpP1P2 peptidase activity promotes biofilm formation in Pseudomonas aeruginosa.
Mol.Microbiol., 115, 2021
7MPK
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BU of 7mpk by Molmil
Crystal structure of TagA with UDP-GlcNAc
Descriptor: N-acetylglucosaminyldiphosphoundecaprenol N-acetyl-beta-D-mannosaminyltransferase, URIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE
Authors:Martinez, O.E, Cascio, D, Clubb, R.T.
Deposit date:2021-05-04
Release date:2021-12-29
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.993 Å)
Cite:Insight into the molecular basis of substrate recognition by the wall teichoic acid glycosyltransferase TagA.
J.Biol.Chem., 298, 2021
7N41
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BU of 7n41 by Molmil
Crystal structure of TagA with UDP-ManNAc
Descriptor: (2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name), N-acetylglucosaminyldiphosphoundecaprenol N-acetyl-beta-D-mannosaminyltransferase
Authors:Martinez, O.E, Cascio, D, Clubb, R.T.
Deposit date:2021-06-03
Release date:2021-12-29
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:Insight into the molecular basis of substrate recognition by the wall teichoic acid glycosyltransferase TagA.
J.Biol.Chem., 298, 2021
5KPY
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BU of 5kpy by Molmil
Structure of a 5-hydroxytryptophan aptamer
Descriptor: 5-hydroxy-L-tryptophan, 5-hydroxytryptophan RNA aptamer, IRIDIUM HEXAMMINE ION, ...
Authors:Batey, R.T, Porter, E, Merck, M.
Deposit date:2016-07-05
Release date:2017-01-11
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2 Å)
Cite:Recurrent RNA motifs as scaffolds for genetically encodable small-molecule biosensors.
Nat. Chem. Biol., 13, 2017

217705

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