6UNN
 
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7DPS
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7JMQ
 | | The external aldimine form of the mutant beta-S377A Salmonella thypi tryptophan synthase in open conformation showing dual side chain conformations for the residue beta-Q114, sodium ion at the metal coordination site, and F9 inhibitor at the alpha-site. One of the beta-Q114 rotamer conformations allows a hydrogen bond to form with the PLP oxygen at the position 3 in the ring | | Descriptor: | (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-serine, 1,2-ETHANEDIOL, 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE, ... | | Authors: | Hilario, E, Dunn, M.F, Mueller, L.J. | | Deposit date: | 2020-08-02 | | Release date: | 2021-08-04 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | The external aldimine form of mutant beta-S377A Salmonella thypi tryptophan synthase in open conformation showing dual side chain conformations for the residue beta-Q114, sodium ion at the metal coordination site, and F9 inhibitor at the alpha-site. One of the beta-Q114 rotamer conformations allows a hydrogen bond to form with the PLP oxygen at the position 3 in the ring.
To be Published
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6MYQ
 | | Avian mitochondrial complex II with ferulenol bound | | Descriptor: | (~{Z})-2-oxidanylbut-2-enedioic acid, 1,2-Distearoyl-sn-glycerophosphoethanolamine, 4-oxidanyl-3-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]chromen-2-one, ... | | Authors: | Berry, E.A, Huang, L.-S. | | Deposit date: | 2018-11-02 | | Release date: | 2019-11-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Crystallographic investigation of the ubiquinone binding site of respiratory Complex II and its inhibitors.
Biochim Biophys Acta Proteins Proteom, 1869, 2021
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8B7B
 | | Tubulin - maytansinoid - 6 complex | | Descriptor: | (~{Z})-11-[[(1~{R},2~{R},3~{S},5~{S},6~{S},16~{E},18~{E},20~{R},21~{S})-11-chloranyl-12,20-dimethoxy-2,5,9,16-tetramethyl-21-oxidanyl-8,23-bis(oxidanylidene)-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10(26),11,13,16,18-pentaen-6-yl]oxy]-11-oxidanylidene-undec-2-enoic acid, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Boiarska, Z, Perez-Pena, H, Abel, A.-C, Marzullo, P, Alvarez-Bernad, B, Bonato, F, Santini, B, Horvath, D, Lucena-Agell, D, Vasile, F, Sironi, M, Diaz, J.F, Steinmetz, M.O, Prota, A.E, Pieraccini, S, Passarella, D. | | Deposit date: | 2022-09-29 | | Release date: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Maytansinol Functionalization: Towards Useful Probes for Studying Microtubule Dynamics.
Chemistry, 29, 2023
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5KNS
 | | E coli hypoxanthine guanine phosphoribosyltransferase in complexed with 9-[(N-phosphonoethyl-N-phosphonoethoxyethyl)-2-aminoethyl]hypoxanthine | | Descriptor: | (2-{[2-(6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl](2-{[(E)-2-phosphonoethenyl]oxy}ethyl)amino}ethyl)phosphonic acid, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Hypoxanthine-guanine phosphoribosyltransferase, ... | | Authors: | Eng, W.S, Keough, D.T, Hockova, D, Janeba, Z. | | Deposit date: | 2016-06-28 | | Release date: | 2017-07-19 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.792 Å) | | Cite: | Crystal Structures of Acyclic Nucleoside Phosphonates in Complex with Escherichia coli Hypoxanthine Phosphoribosyltransferase
Chemistryselect, 1, 2016
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1LCZ
 | | streptavidin-BCAP complex | | Descriptor: | E-AMINO BIOTINYL CAPROIC ACID, Streptavidin | | Authors: | Livnah, O, Pazy, Y, Bayer, E.A, Wilchek, M. | | Deposit date: | 2002-04-08 | | Release date: | 2002-11-06 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Ligand exchange between proteins: exchange of biotin and biotin derivatives between avidin and streptavidin
J.Biol.Chem., 277, 2002
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4PKK
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3GK2
 | | X-ray structure of bovine SBi279,Ca(2+)-S100B | | Descriptor: | (Z)-2-[2-(4-methylpiperazin-1-yl)benzyl]diazenecarbothioamide, CACODYLATE ION, CALCIUM ION, ... | | Authors: | Charpentier, T.H, Weber, D.J, Toth, E.A. | | Deposit date: | 2009-03-09 | | Release date: | 2009-06-09 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.984 Å) | | Cite: | Small molecules bound to unique sites in the target protein binding cleft of calcium-bound S100B as characterized by nuclear magnetic resonance and X-ray crystallography.
Biochemistry, 48, 2009
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8R10
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4AVG
 | | Influenza strain pH1N1 2009 polymerase subunit PA endonuclease in complex with diketo compound 2 | | Descriptor: | (Z)-4-[4-[(4-chlorophenyl)methyl]-1-(cyclohexylmethyl)piperidin-4-yl]-2-oxidanyl-4-oxidanylidene-but-2-enoic acid, MANGANESE (II) ION, POLYMERASE PA | | Authors: | Kowalinski, E, Zubieta, C, Wolkerstorfer, A, Szolar, O.H, Ruigrok, R.W, Cusack, S. | | Deposit date: | 2012-05-25 | | Release date: | 2012-08-22 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural Analysis of Specific Metal Chelating Inhibitor Binding to the Endonuclease Domain of Influenza Ph1N1 (2009) Polymerase.
Plos Pathog., 8, 2012
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1YA4
 | | Crystal Structure of Human Liver Carboxylesterase 1 in complex with tamoxifen | | Descriptor: | (Z)-2-[4-(1,2)-DIPHENYL-1-BUTENYL)-PHENOXY]-N,N-DIMETHYLETHANAMINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, CES1 protein, ... | | Authors: | Fleming, C.D, Bencharit, S, Edwards, C.C, Hyatt, J.L, Morton, C.L, Howard-Williams, E.L, Potter, P.M, Redinbo, M.R. | | Deposit date: | 2004-12-17 | | Release date: | 2005-08-02 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structural insights into drug processing by human carboxylesterase 1: tamoxifen, mevastatin, and inhibition by benzil.
J.Mol.Biol., 352, 2005
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8GCP
 | | Cryo-EM Structure of the Prostaglandin E2 Receptor 4 Coupled to G Protein | | Descriptor: | (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxo-cyclopentyl]hept-5-enoic acid, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(i) subunit alpha-1, ... | | Authors: | Huang, S.M, Xiong, M.Y, Liu, L, Mu, J, Sheng, C, Sun, J. | | Deposit date: | 2023-03-02 | | Release date: | 2024-01-03 | | Last modified: | 2024-11-06 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Single hormone or synthetic agonist induces G s /G i coupling selectivity of EP receptors via distinct binding modes and propagating paths.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8GDB
 | | Cryo-EM Structure of the Prostaglandin E2 Receptor 4 Coupled to G Protein | | Descriptor: | (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxo-cyclopentyl]hept-5-enoic acid, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(s) subunit alpha isoforms short, ... | | Authors: | Shenming, H, Mengyao, X, Lei, L, Jianqiang, M, Jinpeng, S. | | Deposit date: | 2023-03-03 | | Release date: | 2024-01-10 | | Last modified: | 2024-11-13 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Single hormone or synthetic agonist induces G s /G i coupling selectivity of EP receptors via distinct binding modes and propagating paths.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8GDC
 | | Cryo-EM Structure of the Prostaglandin E2 Receptor 3 Coupled to G Protein | | Descriptor: | (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxo-cyclopentyl]hept-5-enoic acid, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(i) subunit alpha-1, ... | | Authors: | Shenming, H, Mengyao, X, Lei, L, Yang, D, Shiyi, G, Jinpeng, S. | | Deposit date: | 2023-03-03 | | Release date: | 2024-01-10 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Single hormone or synthetic agonist induces G s /G i coupling selectivity of EP receptors via distinct binding modes and propagating paths.
Proc.Natl.Acad.Sci.USA, 120, 2023
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5J4D
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4CXY
 | | Crystal structure of human FTO in complex with acylhydrazine inhibitor 21 | | Descriptor: | (E)-4-(2-Nicotinoylhydrazinyl)-4-oxobut-2-enoic acid, ALPHA-KETOGLUTARATE-DEPENDENT DIOXYGENASE FTO, NICKEL (II) ION | | Authors: | Toh, D.W, Sun, L, Tan, J, Chen, Y, Lau, L.Z.M, Hong, W, Woon, E.C.Y, Gao, Y.G. | | Deposit date: | 2014-04-09 | | Release date: | 2014-10-01 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | A strategy based on nucleotide specificity leads to a subfamily-selective and cell-active inhibitor ofN6-methyladenosine demethylase FTO.
Chem Sci, 6, 2015
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1FJ5
 | | TAMOXIFEN-DNA ADDUCT | | Descriptor: | (Z)-2-[4-(1,2)-DIPHENYL-1-BUTENYL)-PHENOXY]-N,N-DIMETHYLETHANAMINIUM, DNA (5'-D(*CP*CP*AP*TP*CP*GP*CP*TP*AP*CP*C)-3'), DNA (5'-D(*GP*GP*TP*AP*GP*CP*GP*AP*TP*GP*G)-3') | | Authors: | Shimotakahara, S, Gorin, A, Kolbanovskiy, A, Kettani, A, Hingerty, B.E, Amin, S, Broyde, S, Geacintov, N, Patel, D.J. | | Deposit date: | 2000-08-07 | | Release date: | 2000-09-11 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Accomodation of S-cis-tamoxifen-N(2)-guanine adduct within a bent and widened DNA minor groove.
J.Mol.Biol., 302, 2000
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3ODI
 | | Crystal structure of cyclophilin A in complex with Voclosporin E-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 (2.2 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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8RHR
 | | E.coli Peptide Deformylase with bound inhibitor BB4 | | Descriptor: | 2-(5-bromo-1H-indol-3-yl)-N-hydroxyacetamide, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Kirschner, H, Stoll, R, Hofmann, E. | | Deposit date: | 2023-12-16 | | Release date: | 2024-04-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Toward More Selective Antibiotic Inhibitors: A Structural View of the Complexed Binding Pocket of E. coli Peptide Deformylase.
J.Med.Chem., 67, 2024
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6LOX
 | | Crystal Structure of human glutaminase with macrocyclic inhibitor | | Descriptor: | (E)-15,22-Dioxa-4,11-diaza-5(2,5)-thiadiazola-10(3,6)-pyridazina-1,14(1,3)-dibenzenacyclodocosaphan-18-ene-3,12-dione, Glutaminase kidney isoform, mitochondrial | | Authors: | Bian, J, Li, Z, Xu, X, Wang, J, Li, L. | | Deposit date: | 2020-01-07 | | Release date: | 2021-01-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structure-Enabled Discovery of Novel Macrocyclic Inhibitors Targeting Glutaminase 1 Allosteric Binding Site.
J.Med.Chem., 64, 2021
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4FLK
 | | Human MetAP1 with bengamide analog Y10, in Mn form | | Descriptor: | (E,2R,3R,4S,5R)-N-(2,3-dihydro-1H-inden-2-yl)-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide, MANGANESE (II) ION, Methionine aminopeptidase 1, ... | | Authors: | Ye, Q.Z, Xu, W. | | Deposit date: | 2012-06-14 | | Release date: | 2012-09-19 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Structural analysis of bengamide derivatives as inhibitors of methionine aminopeptidases.
J.Med.Chem., 55, 2012
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4FLI
 | | Human MetAP1 with bengamide analog Y16, in Mn form | | Descriptor: | (E,2R,3R,4S,5R)-N-(2-azanyl-2-oxidanylidene-ethyl)-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide, MANGANESE (II) ION, Methionine aminopeptidase 1, ... | | Authors: | Ye, Q.Z, Xu, W. | | Deposit date: | 2012-06-14 | | Release date: | 2012-09-19 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structural analysis of bengamide derivatives as inhibitors of methionine aminopeptidases.
J.Med.Chem., 55, 2012
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4FLJ
 | | Human MetAP1 with bengamide analog Y08, in Mn form | | Descriptor: | (E,2R,3R,4S,5R)-N-[[(3S)-1-cyclopropylcarbonylpiperidin-3-yl]methyl]-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide, MANGANESE (II) ION, Methionine aminopeptidase 1, ... | | Authors: | Ye, Q.Z, Xu, W. | | Deposit date: | 2012-06-14 | | Release date: | 2012-09-19 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Structural analysis of bengamide derivatives as inhibitors of methionine aminopeptidases.
J.Med.Chem., 55, 2012
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4FLL
 | | Human MetAP1 with bengamide analog YZ6, in Mn form | | Descriptor: | (E,2R,3R,4S,5R)-N-[(3R)-3-(furan-2-yl)-3-phenyl-propyl]-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide, MANGANESE (II) ION, Methionine aminopeptidase 1, ... | | Authors: | Ye, Q.Z, Xu, W. | | Deposit date: | 2012-06-14 | | Release date: | 2012-09-19 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural analysis of bengamide derivatives as inhibitors of methionine aminopeptidases.
J.Med.Chem., 55, 2012
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