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4N7B
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BU of 4n7b by Molmil
Structure of the E-1-hydroxy-2-methyl-but-2-enyl-4-diphosphate reductase from Plasmodium falciparum
Descriptor: FE3-S4 CLUSTER, GLYCEROL, LytB, ...
Authors:Rekittke, I, Jomaa, H, Ermler, U.
Deposit date:2013-10-15
Release date:2013-11-20
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.198 Å)
Cite:Structure of the (E)-4-hydroxy-3-methyl-but-2-enyl-diphosphate reductase from Plasmodium falciparum.
Febs Lett., 587, 2013
1IK3
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BU of 1ik3 by Molmil
LIPOXYGENASE-3 (SOYBEAN) COMPLEX WITH 13(S)-HYDROPEROXY-9(Z),11(E)-OCTADECADIENOIC ACID
Descriptor: (TRANS-12,13-EPOXY)-11-HYDROXY-9(Z)-OCTADECENOIC ACID, (TRANS-12,13-EPOXY)-9-HYDROXY-10(E)-OCTADECENOIC ACID, 13(R)-HYDROPEROXY-9(Z),11(E)-OCTADECADIENOIC ACID, ...
Authors:Skrzypczak-Jankun, E, Funk Jr, M.O.
Deposit date:2001-05-01
Release date:2001-11-14
Last modified:2024-12-25
Method:X-RAY DIFFRACTION (2 Å)
Cite:Three-dimensional structure of a purple lipoxygenase.
J.Am.Chem.Soc., 123, 2001
5BQI
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BU of 5bqi by Molmil
Discovery of a Potent and Selective mPGES-1 Inhibitor for the Treatment of Pain
Descriptor: (2-hydroxyethoxy)acetaldehyde, 2-(difluoromethyl)-5-{[(2-methylpropanoyl)amino]methyl}-N-{5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl}pyridine-3-carboxamide, GLUTATHIONE, ...
Authors:Fisher, M.J, Schiffler, M.A, Kuklish, S.L, Antonysamy, S, Luz, J.G.
Deposit date:2015-05-29
Release date:2016-04-13
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Discovery and Characterization of 2-Acylaminoimidazole Microsomal Prostaglandin E Synthase-1 Inhibitors.
J.Med.Chem., 59, 2016
1KTL
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BU of 1ktl by Molmil
The human non-classical major histocompatibility complex molecule HLA-E
Descriptor: BETA-2-MICROGLOBULIN, HLA CLASS I HISTOCOMPATIBILITY ANTIGEN, ALPHA CHAIN, ...
Authors:Holmes, M.A, Strong, R.K.
Deposit date:2002-01-16
Release date:2003-02-25
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:HLA-E allelic variants: Correlating differential expression, peptide affinities, crystal structures and thermal stabilities
J.Biol.Chem., 278, 2003
5NSD
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BU of 5nsd by Molmil
Co-crystal structure of NAMPT dimer with KPT-9274
Descriptor: (~{E})-3-(6-azanylpyridin-3-yl)-~{N}-[[5-[4-[4,4-bis(fluoranyl)piperidin-1-yl]carbonylphenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide, GLYCEROL, Nicotinamide phosphoribosyltransferase, ...
Authors:Neggers, J.E, Kwanten, B, Dierckx, T, Noguchi, H, Voet, A, Vercruysse, T, Baloglu, E, Senapedis, W, Jacquemyn, M, Daelemans, D.
Deposit date:2017-04-26
Release date:2018-02-14
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.046 Å)
Cite:Target identification of small molecules using large-scale CRISPR-Cas mutagenesis scanning of essential genes.
Nat Commun, 9, 2018
2WYG
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BU of 2wyg by Molmil
Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with monoaryl P4 motifs
Descriptor: (E)-2-(5-CHLOROTHIOPHEN-2-YL)-N-[(3S)-1-{4-[(1R)-1-(DIMETHYLAMINO)ETHYL]-2-FLUOROPHENYL}-2-OXOPYRROLIDIN-3-YL]ETHENESULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, FACTOR X LIGHT CHAIN
Authors:Kleanthous, S, Borthwick, A.D, Brown, D, Burns-Kurtis, C.L, Campbell, M, Chaudry, L, Chan, C, Clarte, M, Convery, M.A, Harling, J.D, Hortense, E, Irving, W.R, Irvine, S, Pateman, A.J, Patikis, A, Pinto, I.L, Pollard, D.R, Roethka, T.J, Senger, S, Shah, G.P, Stelman, G.J, Toomey, J.R, Watson, N.S, Whittaker, C, Zhou, P, Young, R.J.
Deposit date:2009-11-16
Release date:2010-12-01
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Monoaryl P4 Motifs
Bioorg.Med.Chem.Lett., 20, 2010
3MJM
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BU of 3mjm by Molmil
His257Ala mutant of dihydroorotase from E. coli
Descriptor: (4S)-2,6-DIOXOHEXAHYDROPYRIMIDINE-4-CARBOXYLIC ACID, Dihydroorotase, N-CARBAMOYL-L-ASPARTATE, ...
Authors:Ernberg, K.E, Guss, J.M, Lee, M, Maher, M.J.
Deposit date:2010-04-13
Release date:2011-03-02
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.87 Å)
Cite:His257Ala mutant of dihydroorotase from E. coli
To be Published
6HMP
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BU of 6hmp by Molmil
Crystal structure of human Casein Kinase I delta in complex with a photoswitchable 2-Azoimidazole-based Inhibitor (compound 3)
Descriptor: 3-(2,5-dimethoxyphenyl)-~{N}-[4-[5-(4-fluorophenyl)-2-[(~{E})-(4-fluorophenyl)diazenyl]-3-methyl-imidazol-4-yl]pyridin-2-yl]propanamide, Casein kinase I isoform delta, PHOSPHATE ION
Authors:Pichlo, C, Schehr, M, Charl, J, Brunstein, E, Peifer, C, Baumann, U.
Deposit date:2018-09-12
Release date:2019-09-11
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.039 Å)
Cite:2-Azo-, 2-diazocine-thiazols and 2-azo-imidazoles as photoswitchable kinase inhibitors: limitations and pitfalls of the photoswitchable inhibitor approach.
Photochem. Photobiol. Sci., 18, 2019
1O6T
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BU of 1o6t by Molmil
Internalin (INLA, Listeria monocytogenes) - functional domain, uncomplexed
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, CHLORIDE ION, ...
Authors:Schubert, W.-D, Urbanke, C, Ziehm, T, Beier, V, Machner, M.P, Domann, E, Wehland, J, Chakraborty, T, Heinz, D.W.
Deposit date:2002-10-15
Release date:2002-12-23
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structure of Internalin, a Major Invasion Protein of Listeria Monocytogenes, in Complex with its Human Receptor E-Cadherin
Cell(Cambridge,Mass.), 111, 2002
6HMR
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BU of 6hmr by Molmil
Crystal structure of human Casein Kinase I delta in complex with a photoswitchable 2-Azothiazole-based inhibitor (compound 2)
Descriptor: 3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-[(~{E})-phenyldiazenyl]-1,3-thiazol-5-yl]pyridin-2-yl]propanamide, Casein kinase I isoform delta, MALONIC ACID
Authors:Pichlo, C, Schehr, M, Charl, J, Brunstein, E, Peifer, C, Baumann, U.
Deposit date:2018-09-12
Release date:2019-09-11
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.782 Å)
Cite:2-Azo-, 2-diazocine-thiazols and 2-azo-imidazoles as photoswitchable kinase inhibitors: limitations and pitfalls of the photoswitchable inhibitor approach.
Photochem. Photobiol. Sci., 18, 2019
5TN7
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BU of 5tn7 by Molmil
Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with (E)-3'-fluoro-4'-hydroxy-3-((hydroxyiminio)methyl)-[1,1'-biphenyl]-4-olate
Descriptor: 3-fluoro-3'-[(E)-(hydroxyimino)methyl][1,1'-biphenyl]-4,4'-diol, Estrogen receptor, Nuclear receptor coactivator 2
Authors:Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Nowak, J, Kojetin, D.J, Minutolo, F, Elemento, O, Katzenellenbogen, J.A, Nettles, K.W.
Deposit date:2016-10-13
Release date:2017-01-18
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.238 Å)
Cite:Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies.
Cell Chem Biol, 24, 2017
1JQY
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BU of 1jqy by Molmil
HEAT-LABILE ENTEROTOXIN B-PENTAMER WITH LIGAND BMSC-0010
Descriptor: (3-NITRO-5-(3-MORPHOLIN-4-YL-PROPYLAMINOCARBONYL)PHENYL)-GALACTOPYRANOSIDE, HEAT-LABILE ENTEROTOXIN B CHAIN
Authors:Merritt, E.A, Hol, W.G.J.
Deposit date:2001-08-09
Release date:2002-05-08
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.14 Å)
Cite:Anchor-based design of improved cholera toxin and E. coli heat-labile enterotoxin receptor binding antagonists that display multiple binding modes.
Chem.Biol., 9, 2002
5TML
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BU of 5tml by Molmil
Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the OBHS-ASC compound, (E)-6-(4-((1R,4S,6R)-6-((3-chlorophenoxy)sulfonyl)-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl)phenyl)hex-5-enoic acid
Descriptor: 6-{4-[(1S,4S,6R)-6-[(3-chlorophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenyl}hex-5-enoic acid, Estrogen receptor, Nuclear receptor coactivator 2
Authors:Nwachukwu, J.C, Erumbi, R, Srinivasan, S, Bruno, N.E, Nowak, J, Izard, T, Kojetin, D.J, Elemento, O, Katzenellenbogen, J.A, Nettles, K.W.
Deposit date:2016-10-13
Release date:2017-01-18
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies.
Cell Chem Biol, 24, 2017
2WYJ
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BU of 2wyj by Molmil
Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with monoaryl P4 motifs
Descriptor: (E)-2-(5-CHLOROTHIOPHEN-2-YL)-N-[(3S)-1-{4-[(1S)-1-(DIMETHYLAMINO)ETHYL]-2-FLUOROPHENYL}-2-OXOPYRROLIDIN-3-YL]ETHENESULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, FACTOR X LIGHT CHAIN
Authors:Kleanthous, S, Borthwick, A.D, Brown, D, Burns-Kurtis, C.L, Campbell, M, Chaudry, L, Chan, C, Clarte, M, Convery, M.A, Harling, J.D, Hortense, E, Irving, W.R, Irvine, S, Pateman, A.J, Patikis, A, Pinto, I.L, Pollard, D.R, Roethka, T.J, Senger, S, Shah, G.P, Stelman, G.J, Toomey, J.R, Watson, N.S, Whittaker, C, Zhou, P, Young, R.J.
Deposit date:2009-11-16
Release date:2010-12-01
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (2.38 Å)
Cite:Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Monoaryl P4 Motifs
Bioorg.Med.Chem.Lett., 20, 2010
1O6V
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BU of 1o6v by Molmil
Internalin (INLA, Listeria monocytogenes) - functional domain, uncomplexed
Descriptor: CALCIUM ION, INTERNALIN A
Authors:Schubert, W.-D, Urbanke, C, Ziehm, T, Beier, V, Machner, M.P, Domann, E, Wehland, J, Chakraborty, T, Heinz, D.W.
Deposit date:2002-10-16
Release date:2002-12-23
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structure of Internalin, a Major Invasion Protein of Listeria Monocytogenes, in Complex with its Human Receptor E-Cadherin
Cell(Cambridge,Mass.), 111, 2002
5TLG
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BU of 5tlg by Molmil
Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with (E)-4,4''-dihydroxy-3'-((hydroxyiminio)methyl)-[1,1':2',1''-terphenyl]-4'-olate
Descriptor: 2~3~-[(E)-(hydroxyimino)methyl][1~1~,2~1~:2~2~,3~1~-terphenyl]-1~4~,2~4~,3~4~-triol, Estrogen receptor, NUCLEAR RECEPTOR COACTIVATOR 2
Authors:Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Nowak, J, Kojetin, D.J, Elemento, O, Katzenellenbogen, J.A, Nettles, K.W.
Deposit date:2016-10-11
Release date:2017-01-18
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.228 Å)
Cite:Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies.
Cell Chem Biol, 24, 2017
7MT4
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BU of 7mt4 by Molmil
Crystal structure of tryptophan Synthase in complex with F9, NH4+, pH7.8 - alpha aminoacrylate form - E(A-A)
Descriptor: 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE, 2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid, AMMONIUM ION, ...
Authors:Drago, V, Hilario, E, Dunn, M.F, Mueser, T.C, Mueller, L.J.
Deposit date:2021-05-12
Release date:2021-12-29
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Imaging active site chemistry and protonation states: NMR crystallography of the tryptophan synthase alpha-aminoacrylate intermediate.
Proc.Natl.Acad.Sci.USA, 119, 2022
7MT5
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BU of 7mt5 by Molmil
Crystal structure of tryptophan synthase in complex with F9, Cs+, pH7.8 - alpha aminoacrylate form - E(A-A)
Descriptor: 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE, 2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid, CESIUM ION, ...
Authors:Drago, V, Hilario, E, Dunn, M.F, Mueser, T.C, Mueller, L.J.
Deposit date:2021-05-12
Release date:2021-12-29
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Imaging active site chemistry and protonation states: NMR crystallography of the tryptophan synthase alpha-aminoacrylate intermediate.
Proc.Natl.Acad.Sci.USA, 119, 2022
7MT6
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BU of 7mt6 by Molmil
Crystal structure of tryptophan synthase in complex with F9, Cs+, benzimidazole, pH7.8 - alpha aminoacrylate form - E(A-A)(BZI)
Descriptor: 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE, 2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid, BENZIMIDAZOLE, ...
Authors:Drago, V, Hilario, E, Dunn, M.F, Mueser, T.C, Mueller, L.J.
Deposit date:2021-05-12
Release date:2021-12-29
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Imaging active site chemistry and protonation states: NMR crystallography of the tryptophan synthase alpha-aminoacrylate intermediate.
Proc.Natl.Acad.Sci.USA, 119, 2022
1MJW
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BU of 1mjw by Molmil
STRUCTURE OF INORGANIC PYROPHOSPHATASE MUTANT D42N
Descriptor: INORGANIC PYROPHOSPHATASE, SULFATE ION
Authors:Oganesyan, V, Harutyunyan, E.H, Avaeva, S.M, Samygina, V.R, Huber, R.
Deposit date:1997-02-08
Release date:1997-12-03
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Three-dimensional structures of mutant forms of E. coli inorganic pyrophosphatase with Asp-->Asn single substitution in positions 42, 65, 70, and 97.
Biochemistry Mosc., 63, 1998
1MJX
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BU of 1mjx by Molmil
STRUCTURE OF INORGANIC PYROPHOSPHATASE MUTANT D65N
Descriptor: INORGANIC PYROPHOSPHATASE, SULFATE ION
Authors:Oganesyan, V, Harutyunyan, E.H, Avaeva, S.M, Huber, R.
Deposit date:1997-02-08
Release date:1997-12-03
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Three-dimensional structures of mutant forms of E. coli inorganic pyrophosphatase with Asp-->Asn single substitution in positions 42, 65, 70, and 97.
Biochemistry Mosc., 63, 1998
4BUL
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BU of 4bul by Molmil
Novel hydroxyl tricyclics (e.g. GSK966587) as potent inhibitors of bacterial type IIA topoisomerases
Descriptor: (S)-4-((4-(((2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)methyl)amino)piperidin-1-yl)methyl)-3-fluoro-4-hydroxy-4H-pyrrolo[3,2,1-de][1,5]naphthyridin-7(5H)-one, 5'-D(*AP*GP*CP*CP*GP*TP*AP*GP*GP*TP*AP*CP*AP*CP *CP*GP*CP*AP*C)-3', 5'-D(*TP*GP*TP*GP*CP*GP*GP*TP*GP*TP*AP*CP*CP*TP *AP*CP*GP*GP*CP*T)-3', ...
Authors:Miles, T.J, Hennessy, A.J, Bax, B, Brooks, G, Brown, B.S, Brown, P, Cailleau, N, Chen, D, Dabbs, S, Davies, D.T, Esken, J.M, Giordano, I, Hoover, J.L, Huang, J, Jones, G.E, Sukmar, S.K.K, Spitzfaden, C, Markwell, R.E, Minthorn, E.A, Rittenhouse, S, Gwynn, M.N, Pearson, N.D.
Deposit date:2013-06-20
Release date:2013-08-07
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Novel Hydroxyl Tricyclics (E.G., Gsk966587) as Potent Inhibitors of Bacterial Type Iia Topoisomerases.
Bioorg.Med.Chem.Lett., 23, 2013
5TLL
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BU of 5tll by Molmil
Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with (E)-2-chloro-4'-hydroxy-4-((hydroxyiminio)methyl)-[1,1'-biphenyl]-3-olate
Descriptor: 2-chloro-4-[(E)-(hydroxyimino)methyl][1,1'-biphenyl]-3,4'-diol, Estrogen receptor, NUCLEAR RECEPTOR COACTIVATOR 2
Authors:Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Nowak, J, Kojetin, D.J, Elemento, O, Katzenellenbogen, J.A, Nettles, K.W.
Deposit date:2016-10-11
Release date:2017-01-18
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.423 Å)
Cite:Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies.
Cell Chem Biol, 24, 2017
5XMX
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BU of 5xmx by Molmil
Co-crystal structure of Inhibitor compound in complex with human PPARdelta LBD
Descriptor: (E)-6-[2-[[[4-(furan-2-yl)phenyl]carbonyl-methyl-amino]methyl]phenoxy]-4-methyl-hex-4-enoic acid, Peroxisome proliferator-activated receptor delta
Authors:Lakshminarasimhan, A, Rani, S.T, Senaiar, R.S, Krishnamurthy, N.
Deposit date:2017-05-16
Release date:2018-05-23
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2 Å)
Cite:Novel highly selective peroxisome proliferator-activated receptor delta (PPAR delta) modulators with pharmacokinetic properties suitable for once-daily oral dosing.
Bioorg. Med. Chem. Lett., 27, 2017
1JR0
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BU of 1jr0 by Molmil
CHOLERA TOXIN B-PENTAMER WITH LIGAND BMSC-0011
Descriptor: (3-NITRO-5-(2-MORPHOLIN-4-YL-ETHYLAMINOCARBONYL)PHENYL)-GALACTOPYRANOSIDE, cholera toxin B subunit
Authors:Merritt, E.A, Hol, W.G.J.
Deposit date:2001-08-09
Release date:2002-05-08
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Anchor-based design of improved cholera toxin and E. coli heat-labile enterotoxin receptor binding antagonists that display multiple binding modes.
Chem.Biol., 9, 2002

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