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4DRJ
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BU of 4drj by Molmil
o-crystal structure of the PPIase domain of FKBP52, Rapamycin and the FRB fragment of mTOR
分子名称: Peptidyl-prolyl cis-trans isomerase FKBP4, RAPAMYCIN IMMUNOSUPPRESSANT DRUG, SULFATE ION, ...
著者Maerz, A.M, Bracher, A, Hausch, F.
登録日2012-02-17
公開日2013-02-06
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Large FK506-Binding Proteins Shape the Pharmacology of Rapamycin.
Mol.Cell.Biol., 33, 2013
4DRQ
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BU of 4drq by Molmil
Exploration of Pipecolate Sulfonamides as Binders of the FK506-Binding Proteins 51 and 52: Complex of FKBP51 with 2-(3-((R)-1-((S)-1-(3,5-dichlorophenylsulfonyl)piperidine-2-carbonyloxy)-3-(3,4-dimethoxy -phenyl)propyl)phenoxy)acetic acid
分子名称: Peptidyl-prolyl cis-trans isomerase FKBP5, {3-[(1S)-1-[({(2S)-1-[(3,5-dichlorophenyl)sulfonyl]piperidin-2-yl}carbonyl)oxy]-3-(3,4-dimethoxyphenyl)propyl]phenoxy}acetic acid
著者Gopalakrishnan, R, Kozany, C, Wang, Y, Hoogeland, B, Bracher, A, Hausch, F, Schneider, S.
登録日2012-02-17
公開日2012-04-18
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1 Å)
主引用文献Exploration of Pipecolate Sulfonamides as Binders of the FK506-Binding Proteins 51 and 52.
J.Med.Chem., 55, 2012
4DRN
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BU of 4drn by Molmil
EVALUATION OF SYNTHETIC FK506 ANALOGS AS LIGANDS FOR FKBP51 AND FKBP52: COMPLEX OF FKBP51 WITH {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-{[(1S,2R)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid
分子名称: Peptidyl-prolyl cis-trans isomerase FKBP5, {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-{[(1S,2R)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid
著者Gopalakrishnan, R, Kozany, C, Gaali, S, Kress, C, Hoogeland, B, Bracher, A, Hausch, F.
登録日2012-02-17
公開日2012-05-16
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.069 Å)
主引用文献Evaluation of Synthetic FK506 Analogues as Ligands for the FK506-Binding Proteins 51 and 52.
J.Med.Chem., 55, 2012
4DRI
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BU of 4dri by Molmil
Co-crystal structure of the PPIase domain of FKBP51, Rapamycin and the FRB fragment of mTOR
分子名称: Peptidyl-prolyl cis-trans isomerase FKBP5, RAPAMYCIN IMMUNOSUPPRESSANT DRUG, Serine/threonine-protein kinase mTOR
著者Maerz, A.M, Bracher, A, Hausch, F.
登録日2012-02-17
公開日2013-02-06
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Large FK506-Binding Proteins Shape the Pharmacology of Rapamycin.
Mol.Cell.Biol., 33, 2013
4DRP
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BU of 4drp by Molmil
Evaluation of Synthetic FK506 Analogs as Ligands for the FK506-Binding Proteins 51 and 52: Complex of FKBP51 with 2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(2-((1R,2S)-2-ethyl-1-hydroxy-cyclohexyl)-2-oxoacetyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetic acid from cocrystallization
分子名称: Peptidyl-prolyl cis-trans isomerase FKBP5, {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-{[(1R,2S)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid
著者Gopalakrishnan, R, Kozany, C, Gaali, S, Kress, C, Hoogeland, B, Bracher, A, Hausch, F.
登録日2012-02-17
公開日2012-05-16
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Evaluation of Synthetic FK506 Analogues as Ligands for the FK506-Binding Proteins 51 and 52.
J.Med.Chem., 55, 2012
4DRO
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BU of 4dro by Molmil
EVALUATION OF SYNTHETIC FK506 ANALOGS AS LIGANDS FOR FKBP51 AND FKBP52: COMPLEX OF FKBP51 WITH (1R)-3-(3,4-dimethoxyphenyl)-1-phenylpropyl (2S)-1-{[(1R,2S)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidine-2-carboxylate
分子名称: Peptidyl-prolyl cis-trans isomerase FKBP5, {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-{[(1R,2S)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid
著者Gopalakrishnan, R, Kozany, C, Gaali, S, Kress, C, Hoogeland, B, Bracher, A, Hausch, F.
登録日2012-02-17
公開日2012-05-16
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.1 Å)
主引用文献Evaluation of Synthetic FK506 Analogues as Ligands for the FK506-Binding Proteins 51 and 52.
J.Med.Chem., 55, 2012
4DRH
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BU of 4drh by Molmil
Co-crystal structure of the PPIase domain of FKBP51, Rapamycin and the FRB fragment of mTOR at low pH
分子名称: Peptidyl-prolyl cis-trans isomerase FKBP5, RAPAMYCIN IMMUNOSUPPRESSANT DRUG, SULFATE ION, ...
著者Maerz, A.M, Bracher, A, Hausch, F.
登録日2012-02-17
公開日2013-02-06
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Large FK506-Binding Proteins Shape the Pharmacology of Rapamycin.
Mol.Cell.Biol., 33, 2013
4DRM
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BU of 4drm by Molmil
EVALUATION OF SYNTHETIC FK506 ANALOGS AS LIGANDS FOR FKBP51 AND FKBP52: COMPLEX OF FKBP51 WITH {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-{[(1S,2R)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid
分子名称: Peptidyl-prolyl cis-trans isomerase FKBP5, {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-{[(1S,2R)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid
著者Gopalakrishnan, R, Kozany, C, Gaali, S, Kress, C, Hoogeland, B, Bracher, A, Hausch, F.
登録日2012-02-17
公開日2012-05-16
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.48 Å)
主引用文献Evaluation of Synthetic FK506 Analogues as Ligands for the FK506-Binding Proteins 51 and 52.
J.Med.Chem., 55, 2012
7A6X
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BU of 7a6x by Molmil
Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 56
分子名称: (2S,9S,12R)-2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-24,27-dimethoxy-11,18,22-trioxa-4-azatetracyclo[21.2.2.113,17.04,9]octacosa-1(25),13(28),14,16,23,26-hexaene-3,10-dione, Peptidyl-prolyl cis-trans isomerase FKBP5
著者Bauder, M, Meyners, C, Purder, P, Merz, S, Voll, A, Heymann, T, Hausch, F.
登録日2020-08-27
公開日2021-03-17
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.67 Å)
主引用文献Structure-Based Design of High-Affinity Macrocyclic FKBP51 Inhibitors.
J.Med.Chem., 64, 2021
7A6W
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BU of 7a6w by Molmil
Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 33-(Z)
分子名称: (2S,9S,12R,20Z)-2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-28,31-dimethoxy-11,18,23,26-tetraoxa-4-azatetracyclo[25.2.2.113,17.04,9]dotriaconta-1(29),13(32),14,16,20,27,30-heptaene-3,10-dione, Peptidyl-prolyl cis-trans isomerase FKBP5
著者Bauder, M, Meyners, C, Purder, P, Merz, S, Voll, A, Heymann, T, Hausch, F.
登録日2020-08-27
公開日2021-03-17
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Structure-Based Design of High-Affinity Macrocyclic FKBP51 Inhibitors.
J.Med.Chem., 64, 2021
7AWX
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BU of 7awx by Molmil
Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 55
分子名称: Macrocyclic SAFit analogue 55, Peptidyl-prolyl cis-trans isomerase FKBP5
著者Bauder, M, Meyners, C, Purder, P, Merz, S, Voll, A, Heymann, T, Hausch, F.
登録日2020-11-09
公開日2021-03-17
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structure-Based Design of High-Affinity Macrocyclic FKBP51 Inhibitors.
J.Med.Chem., 64, 2021
7AWF
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BU of 7awf by Molmil
The Fk1 domain of FKBP51 in complex with (2R,5S,12R)-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-15,15,16-trimethyl-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^5,^10]tetracosa-1(24),20,22-triene-4,11,14,17-tetrone
分子名称: (2~{R},5~{S},12~{R})-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-15,15,16-trimethyl-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^{5,10}]tetracosa-1(24),20,22-triene-4,11,14,17-tetrone, Peptidyl-prolyl cis-trans isomerase FKBP5
著者Voll, M.A, Meyners, C, Heymann, T, Merz, S, Purder, P, Bracher, A, Hausch, F.
登録日2020-11-07
公開日2021-04-21
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Macrocyclic FKBP51 Ligands Define a Transient Binding Mode with Enhanced Selectivity.
Angew.Chem.Int.Ed.Engl., 60, 2021
7AOU
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BU of 7aou by Molmil
The Fk1 domain of FKBP51 in complex with (2'R,5'S,12'R)-12'-cyclohexyl-2'-[2-(3,4-dimethoxyphenyl)ethyl]-3',19'-dioxa-10',13',16'-triazaspiro[cyclopropane-1,15'- tricyclo[18.3.1.0-5,10]tetracosane]-1'(24'),20',22'-triene-4',11',14',17'-tetrone
分子名称: (2'R,5'S,12'R)-12'-cyclohexyl-2'-[2-(3,4-dimethoxyphenyl)ethyl]-3',19'-dioxa-10',13',16'-triazaspiro[cyclopropane-1,15'- tricyclo[18.3.1.0-5,10]tetracosane]-1'(24'),20',22'-triene-4',11',14',17'-tetrone, Peptidyl-prolyl cis-trans isomerase FKBP5
著者Voll, M.A, Meyners, C, Heymann, T, Merz, S, Purder, P, Bracher, A, Hausch, F.
登録日2020-10-15
公開日2021-04-21
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.16 Å)
主引用文献Macrocyclic FKBP51 Ligands Define a Transient Binding Mode with Enhanced Selectivity.
Angew.Chem.Int.Ed.Engl., 60, 2021
7APS
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BU of 7aps by Molmil
The Fk1 domain of FKBP51 in complex with (2S)-2-((1S,5R,6R)-10-((3,5-dichlorophenyl)sulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)propanoic acid
分子名称: (2~{S})-2-[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-ethyl-2-oxidanylidene-3,10-diazabicyclo[4.3.1]decan-3-yl]propanoic acid, Peptidyl-prolyl cis-trans isomerase FKBP5
著者Kolos, M.J, Pomplun, S, Riess, B, Purder, P, Voll, M.A, Merz, S, Bracher, A, Meyners, C, Krewald, V, Hausch, F.
登録日2020-10-19
公開日2021-11-03
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (0.94 Å)
主引用文献Picomolar FKBP inhibitors enabled by a single water-displacing methyl group in bicyclic [4.3.1] aza-amides.
Chem Sci, 12, 2021
7APT
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BU of 7apt by Molmil
The Fk1 domain of FKBP51 in complex with ((1S,5S,6R)-10-((3,5-dichlorophenyl)sulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)acetic acid
分子名称: 2-[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-ethenyl-2-oxidanylidene-3,10-diazabicyclo[4.3.1]decan-3-yl]ethanoic acid, Peptidyl-prolyl cis-trans isomerase FKBP5
著者Kolos, M.J, Pomplun, S, Riess, B, Purder, P, Voll, M.A, Merz, S, Bracher, A, Meyners, C, Krewald, V, Hausch, F.
登録日2020-10-19
公開日2021-11-10
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.131 Å)
主引用文献Picomolar FKBP inhibitors enabled by a single water-displacing methyl group in bicyclic [4.3.1] aza-amides.
Chem Sci, 12, 2021
7APQ
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BU of 7apq by Molmil
The Fk1 domain of FKBP51 in complex with (1S,5S,6R)-10-(benzo[d]thiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
分子名称: (1~{S},5~{S},6~{R})-10-(1,3-benzothiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one, Peptidyl-prolyl cis-trans isomerase FKBP5
著者Kolos, M.J, Pomplun, S, Riess, B, Purder, P, Voll, M.A, Merz, S, Bracher, A, Meyners, C, Krewald, V, Hausch, F.
登録日2020-10-19
公開日2021-11-10
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.09 Å)
主引用文献Picomolar FKBP inhibitors enabled by a single water-displacing methyl group in bicyclic [4.3.1] aza-amides.
Chem Sci, 12, 2021
7B9Y
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BU of 7b9y by Molmil
Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 64a
分子名称: 2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-20,21-dihydroxy-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(27),13(29),14,16,24(28),25-hexaene-3,10-dione, Peptidyl-prolyl cis-trans isomerase FKBP5
著者Bauder, M, Meyners, C, Purder, P, Merz, S, Voll, A, Heymann, T, Hausch, F.
登録日2020-12-15
公開日2021-03-17
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Structure-Based Design of High-Affinity Macrocyclic FKBP51 Inhibitors.
J.Med.Chem., 64, 2021
7BA0
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BU of 7ba0 by Molmil
Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 63
分子名称: 2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-20,21-dihydroxy-25,28-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.2.2.113,17.04,9]nonacosa-1(26),13(29),14,16,24,27-hexaene-3,10-dione, Peptidyl-prolyl cis-trans isomerase FKBP5
著者Bauder, M, Meyners, C, Purder, P, Merz, S, Voll, A, Heymann, T, Hausch, F.
登録日2020-12-15
公開日2021-03-17
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.14 Å)
主引用文献Structure-Based Design of High-Affinity Macrocyclic FKBP51 Inhibitors.
J.Med.Chem., 64, 2021
7B9Z
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Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 35-(E)
分子名称: 2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(27),13(29),14,16,20,24(28),25-heptaene-3,10-dione, Peptidyl-prolyl cis-trans isomerase FKBP5, isothiocyanate
著者Bauder, M, Meyners, C, Purder, P, Merz, S, Voll, A, Heymann, T, Hausch, F.
登録日2020-12-15
公開日2021-03-17
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.44 Å)
主引用文献Structure-Based Design of High-Affinity Macrocyclic FKBP51 Inhibitors.
J.Med.Chem., 64, 2021
6SLO
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BU of 6slo by Molmil
Crystal structure of PUF60 UHM domain in complex with 7,8 dimethoxyperphenazine
分子名称: 2-[4-[3-(8-chloranyl-2,3-dimethoxy-phenothiazin-10-yl)propyl]piperazin-1-yl]ethanol, MAGNESIUM ION, Thioredoxin,Poly(U)-binding-splicing factor PUF60
著者Jagtap, P.K.A, Kubelka, T, Bach, T, Sattler, M.
登録日2019-08-20
公開日2020-09-09
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献Identification of phenothiazine derivatives as UHM-binding inhibitors of early spliceosome assembly.
Nat Commun, 11, 2020
8BK6
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A truncated structure of LpMIP with bound inhibitor JK095.
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DI(HYDROXYETHYL)ETHER, Peptidyl-prolyl cis-trans isomerase
著者Whittaker, J.J, Guskov, A, Hellmich, A.U, Goretzki, B.
登録日2022-11-08
公開日2023-09-06
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.263 Å)
主引用文献Legionella pneumophila macrophage infectivity potentiator protein appendage domains modulate protein dynamics and inhibitor binding.
Int.J.Biol.Macromol., 252, 2023
8BJD
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Full length structure of LpMIP with bound inhibitor JK095
分子名称: (1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-(hydroxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, GLYCEROL, ...
著者Whittaker, J.J, Guskov, A, Goretzki, B, Hellmich, U.A.
登録日2022-11-04
公開日2023-09-06
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Legionella pneumophila macrophage infectivity potentiator protein appendage domains modulate protein dynamics and inhibitor binding.
Int.J.Biol.Macromol., 252, 2023
8BJC
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BU of 8bjc by Molmil
Full length structure of the apo-state LpMIP.
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, GLYCEROL, ...
著者Whittaker, J.J, Guskov, A, Goretzki, B, Hellmich, U.A.
登録日2022-11-03
公開日2023-09-06
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.71 Å)
主引用文献Legionella pneumophila macrophage infectivity potentiator protein appendage domains modulate protein dynamics and inhibitor binding.
Int.J.Biol.Macromol., 252, 2023
8BK5
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A structure of the truncated LpMIP with bound inhibitor JK095.
分子名称: (1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-(hydroxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one, Peptidyl-prolyl cis-trans isomerase, SODIUM ION
著者Whittaker, J.J, Guskov, A, Goretzki, B, Hellmich, U.A.
登録日2022-11-08
公開日2023-09-06
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.44 Å)
主引用文献Legionella pneumophila macrophage infectivity potentiator protein appendage domains modulate protein dynamics and inhibitor binding.
Int.J.Biol.Macromol., 252, 2023
8BJE
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A structure of the truncated LpMIP with bound inhibitor JK236.
分子名称: (1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-(hydroxymethyl)-3-[(1~{S})-1-pyridin-2-ylethyl]-3,10-diazabicyclo[4.3.1]decan-2-one, GLYCEROL, Peptidyl-prolyl cis-trans isomerase
著者Whittaker, J.J, Guskov, A, Goretzki, B, Hellmich, U.A.
登録日2022-11-04
公開日2023-09-06
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.49 Å)
主引用文献Legionella pneumophila macrophage infectivity potentiator protein appendage domains modulate protein dynamics and inhibitor binding.
Int.J.Biol.Macromol., 252, 2023

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