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5G4M
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BU of 5g4m by Molmil
Crystal structure of the p53 cancer mutant Y220C in complex with a monofluorinated derivative of the small molecule stabilizer Phikan083
分子名称: 1,2-ETHANEDIOL, 1-[9-(2-fluoroethyl)-9H-carbazol-3-yl]-N-methylmethanamine, CELLULAR TUMOR ANTIGEN P53, ...
著者Joerger, A.C, Bauer, M.
登録日2016-05-13
公開日2016-06-22
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.38 Å)
主引用文献Harnessing Fluorine-Sulfur Contacts and Multipolar Interactions for the Design of P53 Mutant Y220C Rescue Drugs.
Acs Chem.Biol., 11, 2016
7ACC
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BU of 7acc by Molmil
human GTP cyclohydrolase I feedback regulatory protein (GFRP)
分子名称: GTP cyclohydrolase 1 feedback regulatory protein, POTASSIUM ION
著者Ebenhoch, R, Nar, H.
登録日2020-09-10
公開日2020-12-09
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.04 Å)
主引用文献A hybrid approach reveals the allosteric regulation of GTP cyclohydrolase I.
Proc.Natl.Acad.Sci.USA, 117, 2020
7ALC
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BU of 7alc by Molmil
human GCH-GFRP stimulatory complex
分子名称: GTP cyclohydrolase 1, GTP cyclohydrolase 1 feedback regulatory protein, PHENYLALANINE, ...
著者Ebenhoch, R, Nar, H.
登録日2020-10-06
公開日2021-10-13
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.726 Å)
主引用文献A hybrid approach reveals the allosteric regulation of GTP cyclohydrolase I.
Proc.Natl.Acad.Sci.USA, 117, 2020
7AL9
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BU of 7al9 by Molmil
human GTP cyclohydrolase I feedback regulatory protein (GFRP) in complex with phenylalanine
分子名称: GTP cyclohydrolase 1 feedback regulatory protein, PHENYLALANINE, POTASSIUM ION
著者Ebenhoch, R, Nar, H.
登録日2020-10-06
公開日2021-10-13
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.745 Å)
主引用文献A hybrid approach reveals the allosteric regulation of GTP cyclohydrolase I.
Proc.Natl.Acad.Sci.USA, 117, 2020
7ALA
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BU of 7ala by Molmil
human GCH-GFRP inhibitory complex
分子名称: 2-azanyl-8-[(4-fluorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one, GTP cyclohydrolase 1, GTP cyclohydrolase 1 feedback regulatory protein, ...
著者Ebenhoch, R, Nar, H.
登録日2020-10-06
公開日2021-10-13
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.846 Å)
主引用文献A hybrid approach reveals the allosteric regulation of GTP cyclohydrolase I.
Proc.Natl.Acad.Sci.USA, 117, 2020
7ALB
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BU of 7alb by Molmil
human GCH-GFRP stimulatory complex 7-deaza-GTP bound
分子名称: 7-deaza-GTP, GTP cyclohydrolase 1, GTP cyclohydrolase 1 feedback regulatory protein, ...
著者Ebenhoch, R, Nar, H.
登録日2020-10-06
公開日2021-10-13
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.979 Å)
主引用文献A hybrid approach reveals the allosteric regulation of GTP cyclohydrolase I.
Proc.Natl.Acad.Sci.USA, 117, 2020
7ALQ
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BU of 7alq by Molmil
human GCH-GFRP inhibitory complex 7-deaza-GTP bound
分子名称: 7,8-DIHYDROBIOPTERIN, 7-deaza-GTP, GTP cyclohydrolase 1, ...
著者Ebenhoch, R, Nar, H.
登録日2020-10-07
公開日2021-10-20
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.205 Å)
主引用文献Biophysical and structural investigation of the regulation of human GTP cyclohydrolase I by its regulatory protein GFRP.
J.Struct.Biol., 213, 2021
6TX4
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BU of 6tx4 by Molmil
CRYSTAL STRUCTURE OF HUMAN FKBP51 FK1 DOMAIN A19T MUTANT IN COMPLEX WITH 2-PYRIDONE
分子名称: 1~{H}-pyridin-2-one, CHLORIDE ION, Peptidyl-prolyl cis-trans isomerase FKBP5, ...
著者Fiegen, D, Draxler, S.W.
登録日2020-01-13
公開日2020-05-27
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.06 Å)
主引用文献Hybrid Screening Approach for Very Small Fragments: X-ray and Computational Screening on FKBP51.
J.Med.Chem., 63, 2020
6TX7
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BU of 6tx7 by Molmil
CRYSTAL STRUCTURE OF HUMAN FKBP51 FK1 DOMAIN A19T MUTANT IN COMPLEX WITH 2-PIPERIDONE
分子名称: CHLORIDE ION, Peptidyl-prolyl cis-trans isomerase FKBP5, SODIUM ION, ...
著者Fiegen, D, Draxler, S.W.
登録日2020-01-13
公開日2020-05-27
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.13 Å)
主引用文献Hybrid Screening Approach for Very Small Fragments: X-ray and Computational Screening on FKBP51.
J.Med.Chem., 63, 2020
6TX5
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BU of 6tx5 by Molmil
CRYSTAL STRUCTURE OF HUMAN FKBP51 FK1 DOMAIN A19T MUTANT IN COMPLEX WITH 4-METHYLIMIDAZOLE
分子名称: 4-METHYLIMIDAZOLE, Peptidyl-prolyl cis-trans isomerase FKBP5, SODIUM ION
著者Fiegen, D, Draxler, S.W.
登録日2020-01-13
公開日2020-05-27
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.08 Å)
主引用文献Hybrid Screening Approach for Very Small Fragments: X-ray and Computational Screening on FKBP51.
J.Med.Chem., 63, 2020
6TX9
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CRYSTAL STRUCTURE OF HUMAN FKBP51 FK1 DOMAIN A19T MUTANT IN COMPLEX WITH HYDANTOIN
分子名称: Peptidyl-prolyl cis-trans isomerase FKBP5, SODIUM ION, imidazolidine-2,4-dione
著者Fiegen, D, Draxler, S.W.
登録日2020-01-13
公開日2020-05-27
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.42 Å)
主引用文献Hybrid Screening Approach for Very Small Fragments: X-ray and Computational Screening on FKBP51.
J.Med.Chem., 63, 2020
6TX8
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BU of 6tx8 by Molmil
CRYSTAL STRUCTURE OF HUMAN FKBP51 FK1 DOMAIN A19T MUTANT IN COMPLEX WITH IMIDAZOLE
分子名称: CHLORIDE ION, IMIDAZOLE, Peptidyl-prolyl cis-trans isomerase FKBP5, ...
著者Fiegen, D, Draxler, S.W.
登録日2020-01-13
公開日2020-05-27
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Hybrid Screening Approach for Very Small Fragments: X-ray and Computational Screening on FKBP51.
J.Med.Chem., 63, 2020
6TX6
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BU of 6tx6 by Molmil
CRYSTAL STRUCTURE OF HUMAN FKBP51 FK1 DOMAIN A19T MUTANT IN COMPLEX WITH NICOTINAMIDE
分子名称: CHLORIDE ION, NICOTINAMIDE, Peptidyl-prolyl cis-trans isomerase FKBP5, ...
著者Fiegen, D, Draxler, S.W.
登録日2020-01-13
公開日2020-05-27
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (0.98 Å)
主引用文献Hybrid Screening Approach for Very Small Fragments: X-ray and Computational Screening on FKBP51.
J.Med.Chem., 63, 2020
6TXX
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BU of 6txx by Molmil
CRYSTAL STRUCTURE OF HUMAN FKBP51 FK1 DOMAIN A19T MUTANT IN COMPLEX WITH SAFit2
分子名称: (1R)-3-(3,4-dimethoxyphenyl)-1-{3-[2-(morpholin-4-yl)ethoxy]phenyl}propyl (2S)-1-[(2S)-2-[(1S)-cyclohex-2-en-1-yl]-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate, Peptidyl-prolyl cis-trans isomerase FKBP5
著者Fiegen, D, Draxler, S.W.
登録日2020-01-14
公開日2020-05-27
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Hybrid Screening Approach for Very Small Fragments: X-ray and Computational Screening on FKBP51.
J.Med.Chem., 63, 2020
5LAW
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BU of 5law by Molmil
Novel Spiro[3H-indole-3,2 -pyrrolidin]-2(1H)-one Inhibitors of the MDM2-p53 Interaction: HDM2 (MDM2) IN COMPLEX WITH COMPOUND 14
分子名称: 2-[(3~{S},3'~{a}~{S},6'~{S},6'~{a}~{S})-6-chloranyl-6'-(3-chlorophenyl)-4'-(cyclopropylmethyl)-2-oxidanylidene-spiro[1~{H}-indole-3,5'-3,3~{a},6,6~{a}-tetrahydro-2~{H}-pyrrolo[3,2-b]pyrrole]-1'-yl]ethanoic acid, E3 ubiquitin-protein ligase Mdm2, SULFATE ION
著者Kessler, D, Gollner, A.
登録日2016-06-15
公開日2016-11-02
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.64 Å)
主引用文献Discovery of Novel Spiro[3H-indole-3,2'-pyrrolidin]-2(1H)-one Compounds as Chemically Stable and Orally Active Inhibitors of the MDM2-p53 Interaction.
J. Med. Chem., 59, 2016
5LAZ
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BU of 5laz by Molmil
Novel Spiro[3H-indole-3,2 -pyrrolidin]-2(1H)-one Inhibitors of the MDM2-p53 Interaction: HDM2 (MDM2) IN COMPLEX WITH COMPOUND BI-0252
分子名称: 4-[(2~{R},3~{a}~{S},5~{S},6~{S},6~{a}~{S})-6'-chloranyl-6-(3-chloranyl-2-fluoranyl-phenyl)-4-(cyclopropylmethyl)-2'-oxidanylidene-spiro[1,2,3,3~{a},6,6~{a}-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1~{H}-indole]-2-yl]benzoic acid, E3 ubiquitin-protein ligase Mdm2, SULFATE ION, ...
著者Kessler, D, Gollner, A.
登録日2016-06-15
公開日2016-11-02
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.66 Å)
主引用文献Discovery of Novel Spiro[3H-indole-3,2'-pyrrolidin]-2(1H)-one Compounds as Chemically Stable and Orally Active Inhibitors of the MDM2-p53 Interaction.
J. Med. Chem., 59, 2016
5LAV
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BU of 5lav by Molmil
Novel Spiro[3H-indole-3,2 -pyrrolidin]-2(1H)-one Inhibitors of the MDM2-p53 Interaction: HDM2 (MDM2) in complex with compound 6b
分子名称: (3~{S},3'~{S},4'~{S})-4'-azanyl-6-chloranyl-3'-(3-chlorophenyl)-1'-(2,2-dimethylpropyl)spiro[1~{H}-indole-3,2'-pyrrolidine]-2-one, E3 ubiquitin-protein ligase Mdm2, SULFATE ION
著者Kessler, D, Gollner, A.
登録日2016-06-15
公開日2016-11-02
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献Discovery of Novel Spiro[3H-indole-3,2'-pyrrolidin]-2(1H)-one Compounds as Chemically Stable and Orally Active Inhibitors of the MDM2-p53 Interaction.
J. Med. Chem., 59, 2016
5LAY
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BU of 5lay by Molmil
Discovery of New Natural-product-inspired Spiro-oxindole Compounds as Orally Active Inhibitors of the MDM2-p53 Interaction: HDM2 (MDM2) IN COMPLEX WITH COMPOUND 6g
分子名称: (3~{S},3'~{S},4'~{S},5'~{S})-4'-azanyl-6-chloranyl-3'-(3-chloranyl-2-fluoranyl-phenyl)-1'-[(3-ethoxyphenyl)methyl]-5'-methyl-spiro[1~{H}-indole-3,2'-pyrrolidine]-2-one, E3 ubiquitin-protein ligase Mdm2, GLYCEROL, ...
著者Kessler, D, Gollner, A.
登録日2016-06-15
公開日2016-11-02
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.71 Å)
主引用文献Discovery of Novel Spiro[3H-indole-3,2'-pyrrolidin]-2(1H)-one Compounds as Chemically Stable and Orally Active Inhibitors of the MDM2-p53 Interaction.
J. Med. Chem., 59, 2016
1TBQ
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BU of 1tbq by Molmil
CRYSTAL STRUCTURE OF INSECT DERIVED DOUBLE DOMAIN KAZAL INHIBITOR RHODNIIN IN COMPLEX WITH THROMBIN
分子名称: RHODNIIN, THROMBIN
著者Van De Locht, A, Lamba, D, Bode, W.
登録日1995-03-02
公開日1996-10-14
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (3.1 Å)
主引用文献Two heads are better than one: crystal structure of the insect derived double domain Kazal inhibitor rhodniin in complex with thrombin.
EMBO J., 14, 1995
1TBR
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BU of 1tbr by Molmil
CRYSTAL STRUCTURE OF INSECT DERIVED DOUBLE DOMAIN KAZAL INHIBITOR RHODNIIN IN COMPLEX WITH THROMBIN
分子名称: RHODNIIN, THROMBIN
著者Van De Locht, A, Lamba, D, Bode, W.
登録日1995-03-03
公開日1996-10-14
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Two heads are better than one: crystal structure of the insect derived double domain Kazal inhibitor rhodniin in complex with thrombin.
EMBO J., 14, 1995
1A5I
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BU of 1a5i by Molmil
CATALYTIC DOMAIN OF VAMPIRE BAT (DESMODUS ROTUNDUS) SALIVA PLASMINOGEN ACTIVATOR IN COMPLEX WITH EGR-CMK (GLU-GLY-ARG CHLOROMETHYL KETONE)
分子名称: L-alpha-glutamyl-N-{(1S)-4-{[amino(iminio)methyl]amino}-1-[(1S)-2-chloro-1-hydroxyethyl]butyl}glycinamide, PLASMINOGEN ACTIVATOR
著者Renatus, M, Stubbs, M.T, Bode, W.
登録日1998-02-17
公開日1999-03-23
最終更新日2023-08-02
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Catalytic domain structure of vampire bat plasminogen activator: a molecular paradigm for proteolysis without activation cleavage.
Biochemistry, 36, 1997
1G36
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BU of 1g36 by Molmil
TRYPSIN INHIBITOR COMPLEX
分子名称: 4-{[1-METHYL-5-(2-METHYL-BENZOIMIDAZOL-1-YLMETHYL)-1H-BENZOIMIDAZOL-2-YLMETHYL]-AMINO}-BENZAMIDINE, CALCIUM ION, SULFATE ION, ...
著者Nar, H.
登録日2000-10-23
公開日2001-10-23
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structural basis for inhibition promiscuity of dual specific thrombin and factor Xa blood coagulation inhibitors.
Structure, 9, 2001
1G2M
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BU of 1g2m by Molmil
FACTOR XA INHIBITOR COMPLEX
分子名称: 4-{[1-METHYL-5-(2-METHYL-BENZOIMIDAZOL-1-YLMETHYL)-1H-BENZOIMIDAZOL-2-YLMETHYL]-AMINO}-BENZAMIDINE, CALCIUM ION, COAGULATION FACTOR X
著者Nar, H.
登録日2000-10-20
公開日2001-10-20
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (3.02 Å)
主引用文献Structural basis for inhibition promiscuity of dual specific thrombin and factor Xa blood coagulation inhibitors.
Structure, 9, 2001
1G32
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BU of 1g32 by Molmil
THROMBIN INHIBITOR COMPLEX
分子名称: 4-{[1-METHYL-5-(2-METHYL-BENZOIMIDAZOL-1-YLMETHYL)-1H-BENZOIMIDAZOL-2-YLMETHYL]-AMINO}-BENZAMIDINE, HIRUDIN IIB, PROTHROMBIN
著者Nar, H.
登録日2000-10-23
公開日2001-10-23
最終更新日2013-03-13
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structural basis for inhibition promiscuity of dual specific thrombin and factor Xa blood coagulation inhibitors.
Structure, 9, 2001
1G2L
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BU of 1g2l by Molmil
FACTOR XA INHIBITOR COMPLEX
分子名称: CALCIUM ION, COAGULATION FACTOR X, [(1-{2[(4-CARBAMIMIDOYL-PHENYLAMINO)-METHYL]-1-METHYL-1H-BENZOIMIDAZOL-5-YL}-CYCLOPROPYL)-PYRIDIN-2-YL-METHYLENEAMINOOXY]-ACETIC ACID ETHYL ESTER
著者Nar, H.
登録日2000-10-20
公開日2001-10-20
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structural basis for inhibition promiscuity of dual specific thrombin and factor Xa blood coagulation inhibitors.
Structure, 9, 2001

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