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5TVC
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BU of 5tvc by Molmil
Crystal structure of a chimeric acetylcholine binding protein from Aplysia californica (Ac-AChBP) containing loop C from the human alpha 3 nicotinic acetylcholine receptor in complex with (E,2S)-N-methyl-5-(5-phenoxy-3-pyridyl)pent-4-en-2-amine (TI-5312)
Descriptor: (E,2S)-N-methyl-5-(5-phenoxy-3-pyridyl)pent-4-en-2-amine, PENTAETHYLENE GLYCOL, SULFATE ION, ...
Authors:Bobango, J, Wu, J, Talley, I.T, Talley, T.T.
Deposit date:2016-11-08
Release date:2016-11-30
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.926 Å)
Cite:Crystal structure of a chimeric acetylcholine binding protein from Aplysia californica (Ac-AChBP) containing loop C from the human alpha 3 nicotinic acetylcholine receptor in complex with (E,2S)-N-methyl-5-(5-phenoxy-3-pyridyl)pent-4-en-2-amine (TI-5312)
To Be Published
6AK4
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BU of 6ak4 by Molmil
Crystal structure of human FTO in complex with small-molecule inhibitors
Descriptor: (~{E})-2-cyano-~{N},~{N}-diethyl-3-[3-nitro-4,5-bis(oxidanyl)phenyl]prop-2-enamide, Alpha-ketoglutarate-dependent dioxygenase FTO,Alpha-ketoglutarate-dependent dioxygenase FTO, ZINC ION
Authors:Wang, Y, Cao, R, Peng, S, Zhang, W, Huang, N.
Deposit date:2018-08-30
Release date:2019-07-10
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Identification of entacapone as a chemical inhibitor of FTO mediating metabolic regulation through FOXO1.
Sci Transl Med, 11, 2019
6QS5
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BU of 6qs5 by Molmil
Crystal Structure of maize CK2 in complex with tyrphostin AG99
Descriptor: (~{E})-3-[3,4-bis(oxidanyl)phenyl]-2-cyano-prop-2-enamide, Casein kinase II subunit alpha
Authors:Lolli, G, Mazzorana, M, Battistutta, R.
Deposit date:2019-02-20
Release date:2019-02-27
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.961 Å)
Cite:Inhibition of protein kinase CK2 by flavonoids and tyrphostins. A structural insight.
Biochemistry, 51, 2012
3ODL
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BU of 3odl by Molmil
Crystal structure of cyclophilin A in complex with Voclosporin Z-ISA247
Descriptor: Cyclophilin A, Voclosporin
Authors:Kuglstatter, A, Stihle, M, Benz, J, Hennig, M.
Deposit date:2010-08-11
Release date:2011-02-16
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Structural basis for the cyclophilin A binding affinity and immunosuppressive potency of E-ISA247 (voclosporin).
Acta Crystallogr.,Sect.D, 67, 2011
6AEJ
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BU of 6aej by Molmil
Crystal structure of human FTO in complex with small-molecule inhibitors
Descriptor: (E)-3-[3-nitro-4,5-bis(oxidanyl)phenyl]-2-(1,3-oxazinan-3-ylcarbonyl)prop-2-enenitrile, Alpha-ketoglutarate-dependent dioxygenase FTO,Alpha-ketoglutarate-dependent dioxygenase FTO, ZINC ION
Authors:Wang, Y, Cao, R, Peng, S, Zhang, W, Huang, N.
Deposit date:2018-08-05
Release date:2019-06-19
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Identification of entacapone as a chemical inhibitor of FTO mediating metabolic regulation through FOXO1.
Sci Transl Med, 11, 2019
5AK2
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BU of 5ak2 by Molmil
Oxyphenylpropenoic acids as Oral Selective Estrogen Receptor Down- Regulators.
Descriptor: (E)-3-[4-[[3-(4-fluoranyl-2-methyl-phenyl)-7-oxidanyl-2-oxidanylidene-chromen-4-yl]methyl]phenyl]prop-2-enoic acid, ESTROGEN RECEPTOR
Authors:Degorce, S, Bailey, A, Callis, R, De Savi, C, Ducray, R, Lamot, P, MacFaul, P, Maudet, M, Norman, R.A, Scott, J.S, Phillips, C.
Deposit date:2015-02-27
Release date:2015-04-22
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:Investigation of (E)-3-[4-(2-Oxo-3-Aryl-Chromen-4-Yl)Oxyphenyl]Acrylic Acids as Oral Selective Estrogen Receptor Down-Regulators.
J.Med.Chem., 58, 2015
5MMW
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BU of 5mmw by Molmil
Crystal structure of the Retinoid X Receptor alpha in complex with synthetic honokiol derivative 6 and a fragment of the TIF2 co-activator.
Descriptor: (~{E})-3-[3-(2-methyl-3-phenyl-phenyl)-4-oxidanyl-phenyl]prop-2-enoic acid, LYS-ILE-LEU-HIS-ARG-LEU-LEU-GLN, Retinoic acid receptor RXR-alpha
Authors:Andrei, S.A, Brunsveld, L, Scheepstra, M, Ottmann, C.
Deposit date:2016-12-12
Release date:2017-11-08
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Ligand Dependent Switch from RXR Homo- to RXR-NURR1 Heterodimerization.
ACS Chem Neurosci, 8, 2017
3VDC
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BU of 3vdc by Molmil
E. coli (lacZ) beta-galactosidase (N460T) in complex with IPTG
Descriptor: 1-methylethyl 1-thio-beta-D-galactopyranoside, Beta-galactosidase, DIMETHYL SULFOXIDE, ...
Authors:Wheatley, R.W, Kappelhoff, J.C, Hahn, J.N, Dugdale, M.L, Dutkoski, M.J, Tamman, S.D, Fraser, M.E, Huber, R.E.
Deposit date:2012-01-04
Release date:2012-04-11
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Substitution for Asn460 cripples {beta}-galactosidase (Escherichia coli) by increasing substrate affinity and decreasing transition state stability.
Arch.Biochem.Biophys., 521, 2012
3VD9
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BU of 3vd9 by Molmil
E. coli (lacZ) beta-galactosidase (N460S) in complex with IPTG
Descriptor: 1-methylethyl 1-thio-beta-D-galactopyranoside, Beta-galactosidase, DIMETHYL SULFOXIDE, ...
Authors:Wheatley, R.W, Kappelhoff, J.C, Hahn, J.N, Dugdale, M.L, Dutkoski, M.J, Tamman, S.D, Fraser, M.E, Huber, R.E.
Deposit date:2012-01-04
Release date:2012-04-11
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Substitution for Asn460 cripples {beta}-galactosidase (Escherichia coli) by increasing substrate affinity and decreasing transition state stability.
Arch.Biochem.Biophys., 521, 2012
3VD3
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BU of 3vd3 by Molmil
E. coli (lacZ) beta-galactosidase (N460D)
Descriptor: Beta-galactosidase, DIMETHYL SULFOXIDE, MAGNESIUM ION, ...
Authors:Wheatley, R.W, Kappelhoff, J.C, Hahn, J.N, Dugdale, M.L, Dutkoski, M.J, Tamman, S.D, Fraser, M.E, Huber, R.E.
Deposit date:2012-01-04
Release date:2012-04-11
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Substitution for Asn460 cripples {beta}-galactosidase (Escherichia coli) by increasing substrate affinity and decreasing transition state stability.
Arch.Biochem.Biophys., 521, 2012
1XMV
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BU of 1xmv by Molmil
E. coli RecA in complex with MgADP
Descriptor: ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, RecA protein
Authors:Bell, C.E, Xing, X.
Deposit date:2004-10-04
Release date:2005-01-04
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal Structures of Escherichia coli RecA in Complex with MgADP and MnAMP-PNP(,).
Biochemistry, 43, 2004
1MFI
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BU of 1mfi by Molmil
CRYSTAL STRUCTURE OF MACROPHAGE MIGRATION INHIBITORY FACTOR COMPLEXED WITH (E)-2-FLUORO-P-HYDROXYCINNAMATE
Descriptor: 2-FLUORO-3-(4-HYDROXYPHENYL)-2E-PROPENEOATE, PROTEIN (MACROPHAGE MIGRATION INHIBITORY FACTOR)
Authors:Taylor, A.B, Johnson Jr, W.H, Czerwinski, R.M, Whitman, C.P, Hackert, M.L.
Deposit date:1998-08-12
Release date:1999-06-22
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal structure of macrophage migration inhibitory factor complexed with (E)-2-fluoro-p-hydroxycinnamate at 1.8 A resolution: implications for enzymatic catalysis and inhibition.
Biochemistry, 38, 1999
1XMS
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BU of 1xms by Molmil
E. coli RecA in complex with MnAMP-PNP
Descriptor: MANGANESE (II) ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, RecA protein
Authors:Bell, C.E, Xing, X.
Deposit date:2004-10-04
Release date:2005-01-04
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal Structures of Escherichia coli RecA in Complex with MgADP and MnAMP-PNP(,).
Biochemistry, 43, 2004
3OD2
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BU of 3od2 by Molmil
E. coli NikR soaked with excess nickel ions
Descriptor: 3-CYCLOHEXYLPROPYL 4-O-ALPHA-D-GLUCOPYRANOSYL-BETA-D-GLUCOPYRANOSIDE, NICKEL (II) ION, Nickel-responsive regulatory protein
Authors:Phillips, C.M, Schreiter, E.R, Drennan, C.L.
Deposit date:2010-08-10
Release date:2010-09-08
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structural basis of low-affinity nickel binding to the nickel-responsive transcription factor NikR from Escherichia coli.
Biochemistry, 49, 2010
2AI8
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BU of 2ai8 by Molmil
E.coli Polypeptide Deformylase complexed with SB-485343
Descriptor: NICKEL (II) ION, Peptide deformylase, [HYDROXY(3-PHENYLPROPYL)AMINO]METHANOL
Authors:Smith, K.J, Petit, C.M, Aubart, K, Smyth, M, McManus, E, Jones, J, Fosberry, A, Lewis, C, Lonetto, M, Christensen, S.B.
Deposit date:2005-07-29
Release date:2005-09-06
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structural Variation and inhibitor binding in polypeptide deformylase from four different bacterial species.
Protein Sci., 12, 2003
5OR6
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BU of 5or6 by Molmil
Crystal structures of PYR1/HAB1 in complex with synthetic analogues of Abscisic Acid
Descriptor: (~{E})-3-(trifluoromethyl)-5-[(1~{S})-2,6,6-trimethyl-1-oxidanyl-4-oxidanylidene-cyclohex-2-en-1-yl]pent-2-en-4-ynoic acid, Abscisic acid receptor PYR1, MANGANESE (II) ION, ...
Authors:Freigang, J.
Deposit date:2017-08-15
Release date:2018-06-27
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Insights into the in Vitro and in Vivo SAR of Abscisic Acid - Exploring Unprecedented Variations of the Side Chain via Cross-Coupling-Mediated Syntheses
Eur.J.Org.Chem., 2018
3FJX
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BU of 3fjx by Molmil
E. coli EPSP synthase (T97I) liganded with S3P
Descriptor: 3-phosphoshikimate 1-carboxyvinyltransferase, FORMIC ACID, SHIKIMATE-3-PHOSPHATE
Authors:Schonbrunn, E.
Deposit date:2008-12-15
Release date:2009-02-17
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Structural Basis of Glyphosate Resistance Resulting from the Double Mutation Thr97 -> Ile and Pro101 -> Ser in 5-Enolpyruvylshikimate-3-phosphate Synthase from Escherichia coli.
J.Biol.Chem., 284, 2009
3FJZ
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BU of 3fjz by Molmil
E. coli EPSP synthase (T97I) liganded with S3P and glyphosate
Descriptor: 3-phosphoshikimate 1-carboxyvinyltransferase, FORMIC ACID, N-(phosphonomethyl)glycine, ...
Authors:Schonbrunn, E.
Deposit date:2008-12-15
Release date:2009-02-17
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structural Basis of Glyphosate Resistance Resulting from the Double Mutation Thr97 -> Ile and Pro101 -> Ser in 5-Enolpyruvylshikimate-3-phosphate Synthase from Escherichia coli.
J.Biol.Chem., 284, 2009
2QFQ
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BU of 2qfq by Molmil
E. coli EPSP synthase Pro101Leu liganded with S3P
Descriptor: 3-phosphoshikimate 1-carboxyvinyltransferase, FORMIC ACID, SHIKIMATE-3-PHOSPHATE
Authors:Schonbrunn, E, Healy-Fried, M.L.
Deposit date:2007-06-27
Release date:2007-10-02
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structural basis of glyphosate tolerance resulting from mutations of Pro101 in Escherichia coli 5-enolpyruvylshikimate-3-phosphate synthase.
J.Biol.Chem., 282, 2007
3FK1
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BU of 3fk1 by Molmil
E. coli EPSP synthase (TIPS mutation) liganded with S3P and glyphosate
Descriptor: 3-phosphoshikimate 1-carboxyvinyltransferase, FORMIC ACID, N-(phosphonomethyl)glycine, ...
Authors:Schonbrunn, E.
Deposit date:2008-12-15
Release date:2009-02-17
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structural Basis of Glyphosate Resistance Resulting from the Double Mutation Thr97 -> Ile and Pro101 -> Ser in 5-Enolpyruvylshikimate-3-phosphate Synthase from Escherichia coli.
J.Biol.Chem., 284, 2009
2QFT
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BU of 2qft by Molmil
E.coli EPSP synthase Pro101Ser liganded with S3P and glyphosate
Descriptor: 3-phosphoshikimate 1-carboxyvinyltransferase, FORMIC ACID, GLYPHOSATE, ...
Authors:Schonbrunn, E, Healy-Fried, M.L.
Deposit date:2007-06-28
Release date:2007-10-02
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Structural basis of glyphosate tolerance resulting from mutations of Pro101 in Escherichia coli 5-enolpyruvylshikimate-3-phosphate synthase.
J.Biol.Chem., 282, 2007
2QFS
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BU of 2qfs by Molmil
E.coli EPSP synthase Pro101Ser liganded with S3P
Descriptor: 3-phosphoshikimate 1-carboxyvinyltransferase, FORMIC ACID, SHIKIMATE-3-PHOSPHATE
Authors:Schonbrunn, E, Healy-Fried, M.L.
Deposit date:2007-06-28
Release date:2007-10-02
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Structural basis of glyphosate tolerance resulting from mutations of Pro101 in Escherichia coli 5-enolpyruvylshikimate-3-phosphate synthase.
J.Biol.Chem., 282, 2007
2QFU
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BU of 2qfu by Molmil
E.coli EPSP synthase Pro101Leu liganded with S3P and glyphosate
Descriptor: 3-phosphoshikimate 1-carboxyvinyltransferase, FORMIC ACID, GLYPHOSATE, ...
Authors:Schonbrunn, E, Healy-Fried, M.L.
Deposit date:2007-06-28
Release date:2007-10-02
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structural basis of glyphosate tolerance resulting from mutations of Pro101 in Escherichia coli 5-enolpyruvylshikimate-3-phosphate synthase.
J.Biol.Chem., 282, 2007
3FK0
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BU of 3fk0 by Molmil
E. coli EPSP synthase (TIPS mutation) liganded with S3P
Descriptor: 3-phosphoshikimate 1-carboxyvinyltransferase, FORMIC ACID, SHIKIMATE-3-PHOSPHATE
Authors:Schonbrunn, E.
Deposit date:2008-12-15
Release date:2009-02-17
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structural Basis of Glyphosate Resistance Resulting from the Double Mutation Thr97 -> Ile and Pro101 -> Ser in 5-Enolpyruvylshikimate-3-phosphate Synthase from Escherichia coli.
J.Biol.Chem., 284, 2009
2E9A
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BU of 2e9a by Molmil
E. coli undecaprenyl pyrophosphate synthase in complex with BPH-628
Descriptor: (1-HYDROXY-1-PHOSPHONO-2-[1,1';4',1'']TERPHENYL-3-YL-ETHYL)-PHOSPHONIC ACID, Undecaprenyl pyrophosphate synthetase
Authors:Guo, R.T, Ko, T.P, Cao, R, Liang, P.H, Oldfield, E, Wang, A.H.J.
Deposit date:2007-01-24
Release date:2007-06-12
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Bisphosphonates target multiple sites in both cis- and trans-prenyltransferases
Proc.Natl.Acad.Sci.Usa, 104, 2007

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