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6UPJ
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HIV-2 PROTEASE/U99294 COMPLEX
分子名称: 6,7,8,9-TETRAHYDRO-4-HYDROXY-3-(1-PHENYLPROPYL)CYCLOHEPTA[B]PYRAN-2-ONE, HIV-2 PROTEASE
著者Watenpaugh, K.D, Mulichak, A.M, Finzel, B.C.
登録日1996-12-10
公開日1997-04-21
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.34 Å)
主引用文献Use of medium-sized cycloalkyl rings to enhance secondary binding: discovery of a new class of human immunodeficiency virus (HIV) protease inhibitors.
J.Med.Chem., 38, 1995
1I76
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COMPLEX OF 2-(BIPHENYL-4-SULFONYL)-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID (D-TIC DERIVATIVE) WITH T CATALITIC DOMAIN OF MATRIX METALLO PROTEINASE-8 (MET80 FORM)
分子名称: 2-(BIPHENYL-4-SULFONYL)-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID, CALCIUM ION, NEUTROPHIL COLLAGENASE, ...
著者Gavuzzo, E, Pochetti, G, Mazza, F, Gallina, C, Gorini, B, D'Alessio, S, Pieper, M, Tschesche, H, Tucker, P.A.
登録日2001-03-08
公開日2001-03-21
最終更新日2023-08-09
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Two crystal structures of human neutrophil collagenase, one complexed with a primed- and the other with an unprimed-side inhibitor: implications for drug design.
J.Med.Chem., 43, 2000
1I73
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COMPLEX OF PRO-LEU-L-TRP PHOSPHONATE WITH THE CATALITIC DOMAIN OF MATRIX METALLO PROTEINASE-8 (MET80 FORM)
分子名称: CALCIUM ION, NEUTROPHIL COLLAGENASE, THREE RESIDUE PEPTIDE INHIBITOR, ...
著者Gavuzzo, E, Pochetti, G, Mazza, F, Gallina, C, Gorini, B, D'Alessio, S, Pieper, M, Tschesche, H, Tucker, P.A.
登録日2001-03-07
公開日2001-03-21
最終更新日2023-08-09
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Two crystal structures of human neutrophil collagenase, one complexed with a primed- and the other with an unprimed-side inhibitor: implications for drug design.
J.Med.Chem., 43, 2000
7UFV
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BU of 7ufv by Molmil
Crystal structure of the WDR domain of human DCAF1 in complex with OICR-6766
分子名称: (3P)-N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-3-(2-fluorophenyl)-1H-pyrazole-4-carboxamide, DDB1- and CUL4-associated factor 1, UNKNOWN ATOM OR ION
著者Kimani, S, Li, A, Li, Y, Dong, A, Hutchinson, A, Seitova, A, Wilson, B, Al-Awar, R, Vedadi, M, Brown, P, Arrowsmith, C.H, Edwards, A.M, Halabelian, L, Structural Genomics Consortium (SGC)
登録日2022-03-23
公開日2022-05-04
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Discovery of Nanomolar DCAF1 Small Molecule Ligands.
J.Med.Chem., 66, 2023
5UPJ
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BU of 5upj by Molmil
HIV-2 PROTEASE/U99283 COMPLEX
分子名称: 5,6,7,8,9,10-HEXAHYDRO-4-HYDROXY-3-(1-PHENYLPROPYL)CYCLOOCTA[B]PYRAN-2-ONE, HIV-2 PROTEASE
著者Watenpaugh, K.D, Mulichak, A.M, Finzel, B.C.
登録日1996-12-10
公開日1997-04-21
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Use of medium-sized cycloalkyl rings to enhance secondary binding: discovery of a new class of human immunodeficiency virus (HIV) protease inhibitors.
J.Med.Chem., 38, 1995
2L7S
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BU of 2l7s by Molmil
Determination of the three-dimensional structure of adrenomedullin, a first step towards the analysis of its interactions with receptors and small molecules
分子名称: Adrenomedullin
著者Jimenez-Barbero, J, Perez-Castells, J, Nieto, L.
登録日2010-12-21
公開日2011-09-28
最終更新日2023-06-14
実験手法SOLUTION NMR
主引用文献Structure of micelle-bound adrenomedullin: a first step toward the analysis of its interactions with receptors and small molecules.
Biopolymers, 97, 2012
7RIV
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BU of 7riv by Molmil
human PXR LBD bound to GSK001
分子名称: Dabrafenib, Isoform 1C of Nuclear receptor subfamily 1 group I member 2
著者Williams, S.P, Wisely, G.B, Ward, P.
登録日2021-07-20
公開日2021-08-25
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Overcoming the Pregnane X Receptor Liability: Rational Design to Eliminate PXR-Mediated CYP Induction.
Acs Med.Chem.Lett., 12, 2021
7RIO
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BU of 7rio by Molmil
human PXR LBD bound to GSK003
分子名称: Isoform 1C of Nuclear receptor subfamily 1 group I member 2, N-[3-(2-tert-butyl-5-{2-[2-(methanesulfonyl)ethyl]pyrimidin-4-yl}-1,3-thiazol-4-yl)-2-fluorophenyl]-2,5-difluorobenzene-1-sulfonamide
著者Williams, S.P, Wisely, G.B, Ward, P.
登録日2021-07-20
公開日2021-08-25
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.48 Å)
主引用文献Overcoming the Pregnane X Receptor Liability: Rational Design to Eliminate PXR-Mediated CYP Induction.
Acs Med.Chem.Lett., 12, 2021
7RIU
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BU of 7riu by Molmil
human PXR LBD bound to GSK002
分子名称: Isoform 1C of Nuclear receptor subfamily 1 group I member 2, N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}thiophene-3-sulfonamide
著者Williams, S.P, Wisely, G.B, Ward, P.
登録日2021-07-20
公開日2021-08-25
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Overcoming the Pregnane X Receptor Liability: Rational Design to Eliminate PXR-Mediated CYP Induction.
Acs Med.Chem.Lett., 12, 2021
8RPO
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BU of 8rpo by Molmil
BFL1 in complex with a reversible covalent ligand
分子名称: (~{E})-2-cyano-3-(2-dimethylphosphorylphenyl)-~{N}-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]methyl]prop-2-enamide, Bcl-2-related protein A1
著者Hargreaves, D.
登録日2024-01-16
公開日2024-07-03
実験手法X-RAY DIFFRACTION (1.791 Å)
主引用文献Identification and Evaluation of Reversible Covalent Binders to Cys55 of Bfl-1 from a DNA-Encoded Chemical Library Screen.
Acs Med.Chem.Lett., 15, 2024
4V1O
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BU of 4v1o by Molmil
Architecture of the RNA polymerase II-Mediator core transcription initiation complex
分子名称: DNA-DIRECTED RNA POLYMERASE II SUBUNIT RPB1, DNA-DIRECTED RNA POLYMERASE II SUBUNIT RPB11, DNA-DIRECTED RNA POLYMERASE II SUBUNIT RPB2, ...
著者Plaschka, C, Lariviere, L, Wenzeck, L, Hemann, M, Tegunov, D, Petrotchenko, E.V, Borchers, C.H, Baumeister, W, Herzog, F, Villa, E, Cramer, P.
登録日2014-09-29
公開日2015-02-04
最終更新日2024-05-08
実験手法ELECTRON MICROSCOPY (9.7 Å)
主引用文献Architecture of the RNA Polymerase II-Mediator Core Initiation Complex.
Nature, 518, 2015
8PXA
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BU of 8pxa by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH (S)-5-(1-((1-(1-isopropylpiperidine-4-carbonyl)piperidin-3-yl)methyl)-1H-benzo[d]imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one
分子名称: 1,3-dimethyl-5-[1-[[(3~{S})-1-(1-propan-2-ylpiperidin-4-yl)carbonylpiperidin-3-yl]methyl]benzimidazol-2-yl]pyridin-2-one, Bromodomain-containing protein 4
著者Chung, C.
登録日2023-07-22
公開日2023-10-18
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Structure-Guided Design of a Domain-Selective Bromodomain and Extra Terminal N-Terminal Bromodomain Chemical Probe.
J.Med.Chem., 66, 2023
7ENA
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BU of 7ena by Molmil
TFIID-based PIC-Mediator holo-complex in pre-assembled state (pre-hPIC-MED)
分子名称: CDK-activating kinase assembly factor MAT1, Cyclin-H, Cyclin-dependent kinase 7, ...
著者Chen, X, Qi, Y, Wang, X, Wu, Z, Yin, X, Li, J, Liu, W, Xu, Y.
登録日2021-04-16
公開日2021-05-26
最終更新日2021-06-16
実験手法ELECTRON MICROSCOPY (4.07 Å)
主引用文献Structures of the human Mediator and Mediator-bound preinitiation complex.
Science, 372, 2021
7ENC
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BU of 7enc by Molmil
TFIID-based PIC-Mediator holo-complex in fully-assembled state (hPIC-MED)
分子名称: CDK-activating kinase assembly factor MAT1, Cyclin-H, Cyclin-dependent kinase 7, ...
著者Chen, X, Qi, Y, Wang, X, Wu, Z, Yin, X, Li, J, Liu, W, Xu, Y.
登録日2021-04-16
公開日2021-05-26
最終更新日2021-06-16
実験手法ELECTRON MICROSCOPY (4.13 Å)
主引用文献Structures of the human Mediator and Mediator-bound preinitiation complex.
Science, 372, 2021
6BG5
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BU of 6bg5 by Molmil
Structure of 1-(benzo[d][1,3]dioxol-5-ylmethyl)-1-(1-propylpiperidin-4-yl)-3-(3-(trifluoromethyl)phenyl)urea bound to DCN1
分子名称: Endolysin, DCN1-like protein 1 chimera, N-[(2H-1,3-benzodioxol-5-yl)methyl]-N-(1-propylpiperidin-4-yl)-N'-[3-(trifluoromethyl)phenyl]urea
著者Guy, R.K, Schulman, B.A, Scott, D.C, Hammill, J.T.
登録日2017-10-27
公開日2018-09-26
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.1 Å)
主引用文献Piperidinyl Ureas Chemically Control Defective in Cullin Neddylation 1 (DCN1)-Mediated Cullin Neddylation.
J. Med. Chem., 61, 2018
6BG3
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BU of 6bg3 by Molmil
Structure of (3S,4S)-1-benzyl-4-(3-(3-(trifluoromethyl)phenyl)ureido)piperidin-3-yl acetate bound to DCN1
分子名称: Endolysin, DCN1-like protein 1 chimera, N-{(3S,4S)-1-benzyl-3-[(1S)-1-hydroxyethoxy]piperidin-4-yl}-N'-[3-(trifluoromethyl)phenyl]urea
著者Guy, R.K, Schulman, B.A, Scott, D.C, Hammill, J.T.
登録日2017-10-27
公開日2018-09-26
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.05 Å)
主引用文献Piperidinyl Ureas Chemically Control Defective in Cullin Neddylation 1 (DCN1)-Mediated Cullin Neddylation.
J. Med. Chem., 61, 2018
7ENJ
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BU of 7enj by Molmil
Human Mediator (deletion of MED1-IDR) in a Tail-bent conformation (MED-B)
分子名称: Isoform 2 of Mediator of RNA polymerase II transcription subunit 8, Mediator of RNA polymerase II transcription subunit 1, Mediator of RNA polymerase II transcription subunit 10, ...
著者Yin, X, Li, J, Wu, Z, Liu, W, Xu, Y.
登録日2021-04-17
公開日2021-05-19
最終更新日2024-06-05
実験手法ELECTRON MICROSCOPY (4.4 Å)
主引用文献Structures of the human Mediator and Mediator-bound preinitiation complex.
Science, 372, 2021
7QB1
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BU of 7qb1 by Molmil
PPARg in complex with inhibitor
分子名称: 3-[(3,4-dichlorophenyl)methyl]-4-oxidanylidene-6-phenoxy-phthalazine-1-carboxylic acid, Peroxisome proliferator-activated receptor gamma, SULFATE ION
著者Petersen, J.
登録日2021-11-17
公開日2022-05-04
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Discovery by Virtual Screening of an Inhibitor of CDK5-Mediated PPAR gamma Phosphorylation.
Acs Med.Chem.Lett., 13, 2022
5N2F
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BU of 5n2f by Molmil
Structure of PD-L1/small-molecule inhibitor complex
分子名称: 4-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]-2,5-bis(fluoranyl)phenyl]methylamino]-3-oxidanylidene-butanoic acid, Programmed cell death 1 ligand 1
著者Guzik, K, Zak, K.M, Grudnik, P, Dubin, G, Holak, T.A.
登録日2017-02-07
公開日2017-06-28
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Small-Molecule Inhibitors of the Programmed Cell Death-1/Programmed Death-Ligand 1 (PD-1/PD-L1) Interaction via Transiently Induced Protein States and Dimerization of PD-L1.
J. Med. Chem., 60, 2017
8PX2
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BU of 8px2 by Molmil
C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 1,3-dimethyl-5-(1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-benzo[d]imidazol-2-yl)pyridin-2(1H)-one
分子名称: 1,3-dimethyl-5-[1-(oxan-4-ylmethyl)benzimidazol-2-yl]pyridin-2-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Bromodomain-containing protein 2
著者Chung, C.W.
登録日2023-07-22
公開日2023-10-18
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.622 Å)
主引用文献Structure-Guided Design of a Domain-Selective Bromodomain and Extra Terminal N-Terminal Bromodomain Chemical Probe.
J.Med.Chem., 66, 2023
8PX8
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C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH (S)-5-(1-((1-acetylpiperidin-3-yl)methyl)-5-bromo-1H-benzo[d]imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one
分子名称: 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-[5-bromanyl-1-[[(3~{S})-1-ethanoylpiperidin-3-yl]methyl]benzimidazol-2-yl]-1,3-dimethyl-pyridin-2-one, ...
著者Chung, C.W.
登録日2023-07-22
公開日2023-10-18
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.603 Å)
主引用文献Structure-Guided Design of a Domain-Selective Bromodomain and Extra Terminal N-Terminal Bromodomain Chemical Probe.
J.Med.Chem., 66, 2023
8EPA
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BU of 8epa by Molmil
Structure of interleukin receptor common gamma chain (IL2Rgamma) in complex with two antibodies
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Cytokine receptor common subunit gamma, REGN7257 Fab heavy chain, ...
著者Franklin, M.C, Romero Hernandez, A.
登録日2022-10-05
公開日2023-01-25
実験手法ELECTRON MICROSCOPY (3.4 Å)
主引用文献Blocking common gamma chain cytokine signaling ameliorates T cell-mediated pathogenesis in disease models.
Sci Transl Med, 15, 2023
7N2A
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BU of 7n2a by Molmil
human PXR LBD bound to compound 2
分子名称: 5-benzyl-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4(3H)-one, Isoform 1C of Nuclear receptor subfamily 1 group I member 2
著者Williams, S.P, Wisely, G.B, Ramanjulu, J.M.
登録日2021-05-28
公開日2021-08-25
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.26 Å)
主引用文献Overcoming the Pregnane X Receptor Liability: Rational Design to Eliminate PXR-Mediated CYP Induction.
Acs Med.Chem.Lett., 12, 2021
3WT5
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A mixed population of antagonist and agonist binding conformers in a single crystal explains partial agonism against vitamin D receptor: Active vitamin D analogues with 22R-alkyl group
分子名称: (1R,3R,7E,17beta)-17-[(2R,3R)-3-butyl-6-hydroxy-6-methylheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol, Mediator of RNA polymerase II transcription subunit 1, Vitamin D3 receptor
著者Anami, Y, Itoh, T, Yamamoto, K.
登録日2014-04-08
公開日2014-06-11
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献A Mixed Population of Antagonist and Agonist Binding Conformers in a Single Crystal Explains Partial Agonism against Vitamin D Receptor: Active Vitamin D Analogues with 22R-Alkyl Group.
J.Med.Chem., 57, 2014
3WT6
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A mixed population of antagonist and agonist binding conformers in a single crystal explains partial agonism against vitamin D receptor: Active vitamin D analogues with 22R-alkyl group
分子名称: (1R,3R,7E,17beta)-17-[(2R,3R)-3-butyl-6-hydroxy-6-methylheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol, Mediator of RNA polymerase II transcription subunit 1, Vitamin D3 receptor
著者Anami, Y, Itoh, T, Yamamoto, K.
登録日2014-04-08
公開日2014-06-11
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献A Mixed Population of Antagonist and Agonist Binding Conformers in a Single Crystal Explains Partial Agonism against Vitamin D Receptor: Active Vitamin D Analogues with 22R-Alkyl Group.
J.Med.Chem., 57, 2014

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