5TVC
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![BU of 5tvc by Molmil](/molmil-images/mine/5tvc) | 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
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6AK4
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![BU of 6ak4 by Molmil](/molmil-images/mine/6ak4) | 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
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6QS5
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3ODL
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![BU of 3odl by Molmil](/molmil-images/mine/3odl) | 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
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6AEJ
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![BU of 6aej by Molmil](/molmil-images/mine/6aej) | 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
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5AK2
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![BU of 5ak2 by Molmil](/molmil-images/mine/5ak2) | 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
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5MMW
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![BU of 5mmw by Molmil](/molmil-images/mine/5mmw) | 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
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3VDC
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![BU of 3vdc by Molmil](/molmil-images/mine/3vdc) | 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
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3VD9
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![BU of 3vd9 by Molmil](/molmil-images/mine/3vd9) | 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
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3VD3
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![BU of 3vd3 by Molmil](/molmil-images/mine/3vd3) | 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
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1XMV
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![BU of 1xmv by Molmil](/molmil-images/mine/1xmv) | 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
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1MFI
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![BU of 1mfi by Molmil](/molmil-images/mine/1mfi) | 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
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1XMS
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![BU of 1xms by Molmil](/molmil-images/mine/1xms) | 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
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3OD2
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![BU of 3od2 by Molmil](/molmil-images/mine/3od2) | 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
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2AI8
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![BU of 2ai8 by Molmil](/molmil-images/mine/2ai8) | 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
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5OR6
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![BU of 5or6 by Molmil](/molmil-images/mine/5or6) | 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
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3FJX
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![BU of 3fjx by Molmil](/molmil-images/mine/3fjx) | 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
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3FJZ
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![BU of 3fjz by Molmil](/molmil-images/mine/3fjz) | 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
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2QFQ
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![BU of 2qfq by Molmil](/molmil-images/mine/2qfq) | 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
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3FK1
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![BU of 3fk1 by Molmil](/molmil-images/mine/3fk1) | 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
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2QFT
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2QFS
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![BU of 2qfs by Molmil](/molmil-images/mine/2qfs) | 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
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2QFU
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3FK0
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![BU of 3fk0 by Molmil](/molmil-images/mine/3fk0) | 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
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2E9A
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![BU of 2e9a by Molmil](/molmil-images/mine/2e9a) | 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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