4TYH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4tyh by Molmil](/molmil-images/mine/4tyh) | Ternary complex of P38 and MK2 with a P38 inhibitor | Descriptor: | MAP kinase-activated protein kinase 2, Mitogen-activated protein kinase 14, N-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide | Authors: | Cumming, J.G, Debreczeni, J.E, Edfeldt, F, Evertsson, F, Harrison, M, Holdgate, G, James, M, Lamont, S, Oldham, K, Sullivan, J.E, Wells, S. | Deposit date: | 2014-07-08 | Release date: | 2015-07-22 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Discovery of substrate selective, ATP-competitive P38 alpha MAP kinase inhibitors To Be Published
|
|
3GIP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3gip by Molmil](/molmil-images/mine/3gip) | Crystal structure of N-acyl-D-Glutamate Deacylase from Bordetella Bronchiseptica complexed with zinc, acetate and formate ions. | Descriptor: | ACETIC ACID, FORMIC ACID, N-acyl-D-glutamate deacylase, ... | Authors: | Fedorov, A.A, Fedorov, E.V, Cummings, J, Raushel, F.M, Almo, S.C. | Deposit date: | 2009-03-05 | Release date: | 2009-09-01 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Annotating enzymes of uncertain function: the deacylation of D-amino acids by members of the amidohydrolase superfamily. Biochemistry, 48, 2009
|
|
3GIQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3giq by Molmil](/molmil-images/mine/3giq) | Crystal structure of N-acyl-D-Glutamate Deacylase from Bordetella Bronchiseptica complexed with zinc and phosphonate inhibitor, a mimic of the reaction tetrahedral intermediate. | Descriptor: | N-[(R)-hydroxy(methyl)phosphoryl]-D-glutamic acid, N-acyl-D-glutamate deacylase, ZINC ION | Authors: | Fedorov, A.A, Fedorov, E.V, Cummings, J, Raushel, F.M, Almo, S.C. | Deposit date: | 2009-03-05 | Release date: | 2009-09-01 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Annotating enzymes of uncertain function: the deacylation of D-amino acids by members of the amidohydrolase superfamily. Biochemistry, 48, 2009
|
|
3S2N
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3s2n by Molmil](/molmil-images/mine/3s2n) | Crystal structure of dipeptidase from Streptomyces coelicolor complexed with phosphinate pseudodipeptide L-Tyr-D-Asp | Descriptor: | (2R)-2-{[(S)-[(1R)-1-amino-2-(4-hydroxyphenyl)ethyl](hydroxy)phosphoryl]methyl}butanedioic acid, 1,2-ETHANEDIOL, ZINC ION, ... | Authors: | Fedorov, A.A, Fedorov, E.V, Cummings, J, Raushel, F.M, Almo, S.C. | Deposit date: | 2011-05-16 | Release date: | 2011-06-22 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Crystal structure of dipeptidase from Streptomyces coelicolor complexed with phosphinate pseudodipeptide L-Tyr-D-Asp To be Published
|
|
3S2L
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3s2l by Molmil](/molmil-images/mine/3s2l) | Crystal structure of dipeptidase from Streptomyces coelicolor complexed with phosphinate pseudodipeptide L-Leu-D-Glu | Descriptor: | (2R)-2-{[(S)-[(1R)-1-amino-3-methylbutyl](hydroxy)phosphoryl]methyl}pentanedioic acid, 1,2-ETHANEDIOL, ZINC ION, ... | Authors: | Fedorov, A.A, Fedorov, E.V, Cummings, J, Raushel, F.M, Almo, S.C. | Deposit date: | 2011-05-16 | Release date: | 2011-06-22 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.399 Å) | Cite: | Crystal structure of dipeptidase from Streptomyces coelicolor complexed with phosphinate pseudodipeptide L-Leu-D-Glu To be Published
|
|
3S2J
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3s2j by Molmil](/molmil-images/mine/3s2j) | Crystal structure of dipeptidase from Streptomyces coelicolor complexed with phosphinate pseudodipeptide L-Leu-D-Ala | Descriptor: | (2R)-3-[(R)-[(1R)-1-amino-3-methylbutyl](hydroxy)phosphoryl]-2-methylpropanoic acid, 1,2-ETHANEDIOL, ZINC ION, ... | Authors: | Fedorov, A.A, Fedorov, E.V, Cummings, J, Raushel, F.M, Almo, S.C. | Deposit date: | 2011-05-16 | Release date: | 2011-06-22 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.297 Å) | Cite: | Crystal structure of dipeptidase from Streptomyces coelicolor complexed with phosphinate pseudodipeptide L-Leu-D-Ala To be Published
|
|
3S2M
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3s2m by Molmil](/molmil-images/mine/3s2m) | Crystal structure of dipeptidase from Streptomyces coelicolor complexed with phosphinate pseudodipeptide L-Phe-D-Asp | Descriptor: | (2R)-2-{[(S)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosphoryl]methyl}butanedioic acid, 1,2-ETHANEDIOL, ZINC ION, ... | Authors: | Fedorov, A.A, Fedorov, E.V, Cummings, J, Raushel, F.M, Almo, S.C. | Deposit date: | 2011-05-16 | Release date: | 2011-06-22 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.399 Å) | Cite: | Crystal structure of dipeptidase from Streptomyces coelicolor complexed with phosphinate pseudodipeptide L-Phe-D-Asp To be Published
|
|
3ID7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3id7 by Molmil](/molmil-images/mine/3id7) | Crystal structure of renal dipeptidase from Streptomyces coelicolor A3(2) | Descriptor: | CHLORIDE ION, Dipeptidase, ZINC ION | Authors: | Fedorov, A.A, Fedorov, E.V, Cummings, J, Raushel, F.M, Almo, S.C. | Deposit date: | 2009-07-20 | Release date: | 2010-01-12 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Structure, mechanism, and substrate profile for Sco3058: the closest bacterial homologue to human renal dipeptidase . Biochemistry, 49, 2010
|
|
3K5X
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3k5x by Molmil](/molmil-images/mine/3k5x) | Crystal structure of dipeptidase from Streptomics coelicolor complexed with phosphinate pseudodipeptide L-Ala-D-Asp at 1.4A resolution. | Descriptor: | Dipeptidase, ZINC ION, phosphinate pseudodipeptide L-Ala-D-Asp | Authors: | Fedorov, A.A, Fedorov, E.V, Cummings, J, Raushel, F.M, Almo, S.C. | Deposit date: | 2009-10-08 | Release date: | 2010-01-12 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Structure, mechanism, and substrate profile for Sco3058: the closest bacterial homologue to human renal dipeptidase . Biochemistry, 49, 2010
|
|
3LY0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3ly0 by Molmil](/molmil-images/mine/3ly0) | Crystal structure of metallo peptidase from Rhodobacter sphaeroides liganded with phosphinate mimic of dipeptide L-Ala-D-Ala | Descriptor: | (2R)-3-[(R)-[(1R)-1-aminoethyl](hydroxy)phosphoryl]-2-methylpropanoic acid, Dipeptidase AC. Metallo peptidase. MEROPS family M19, ZINC ION | Authors: | Fedorov, A.A, Fedorov, E.V, Cummings, J, Raushel, F.M, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | Deposit date: | 2010-02-25 | Release date: | 2010-03-09 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.399 Å) | Cite: | Crystal structure of metallo peptidase from Rhodobacter sphaeroides
liganded with phosphinate mimic of dipeptide L-Ala-D-Ala To be Published
|
|
3NEH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3neh by Molmil](/molmil-images/mine/3neh) | Crystal structure of the protein LMO2462 from Listeria monocytogenes complexed with ZN and phosphonate mimic of dipeptide L-Leu-D-Ala | Descriptor: | (2R)-3-[(R)-[(1R)-1-amino-3-methylbutyl](hydroxy)phosphoryl]-2-methylpropanoic acid, Renal dipeptidase family protein, ZINC ION | Authors: | Fedorov, A.A, Fedorov, E.V, Cummings, J, Raushel, F.M, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | Deposit date: | 2010-06-08 | Release date: | 2010-06-30 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.642 Å) | Cite: | Crystal structure of the protein LMO2462 from Listeria monocytogenes
complexed with ZN and phosphonate mimic of dipeptide L-Leu-D-Ala To be Published
|
|
3ITC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3itc by Molmil](/molmil-images/mine/3itc) | Crystal structure of Sco3058 with bound citrate and glycerol | Descriptor: | CITRIC ACID, GLYCEROL, ZINC ION, ... | Authors: | Nguyen, T.T, Cummings, J.A, Tsai, C.-L, Barondeau, D.P, Raushel, F.M. | Deposit date: | 2009-08-28 | Release date: | 2010-02-02 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure, mechanism, and substrate profile for Sco3058: the closest bacterial homologue to human renal dipeptidase Biochemistry, 49, 2010
|
|
3CIB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3cib by Molmil](/molmil-images/mine/3cib) | Structure of BACE Bound to SCH727596 | Descriptor: | Beta-secretase 1, D(-)-TARTARIC ACID, N'-[(1S,2R)-2-[(2R,4S)-4-benzylpiperidin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide | Authors: | Strickland, C, Cumming, J. | Deposit date: | 2008-03-11 | Release date: | 2008-06-10 | Last modified: | 2017-10-25 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Rational design of novel, potent piperazinone and imidazolidinone BACE1 inhibitors Bioorg.Med.Chem.Lett., 18, 2008
|
|
3LPI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3lpi by Molmil](/molmil-images/mine/3lpi) | Structure of BACE Bound to SCH745132 | Descriptor: | Beta-secretase 1, L(+)-TARTARIC ACID, N'-{(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-[(2R)-4-(phenylsulfonyl)piperazin-2-yl]ethyl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide | Authors: | Strickland, C, Cumming, J. | Deposit date: | 2010-02-05 | Release date: | 2010-04-14 | Last modified: | 2017-11-01 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Piperazine sulfonamide BACE1 inhibitors: design, synthesis, and in vivo characterization. Bioorg.Med.Chem.Lett., 20, 2010
|
|
3LPK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3lpk by Molmil](/molmil-images/mine/3lpk) | Structure of BACE Bound to SCH747123 | Descriptor: | Beta-secretase 1, L(+)-TARTARIC ACID, N-[(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-{(2R)-4-[(3-methylphenyl)sulfonyl]piperazin-2-yl}ethyl]-3-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}-5-methylbenzamide | Authors: | Strickland, C, Cumming, J. | Deposit date: | 2010-02-05 | Release date: | 2010-04-14 | Last modified: | 2017-11-01 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Piperazine sulfonamide BACE1 inhibitors: design, synthesis, and in vivo characterization. Bioorg.Med.Chem.Lett., 20, 2010
|
|
7FVT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7fvt by Molmil](/molmil-images/mine/7fvt) | Crystal Structure of S. aureus gyrase in complex with 6-[5-[2-[(4-chloro-2,3-dihydro-1H-inden-2-yl)methylamino]ethyl]-2-oxo-1,3-oxazolidin-3-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one | Descriptor: | 6-{(5R)-5-[2-({[(2R)-4-chloro-2,3-dihydro-1H-inden-2-yl]methyl}amino)ethyl]-2-oxo-1,3-oxazolidin-3-yl}-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one, CHLORIDE ION, DNA (5'-D(*AP*GP*CP*CP*GP*TP*AP*GP*GP*GP*CP*CP*CP*TP*AP*CP*GP*GP*CP*T)-3'), ... | Authors: | Xu, B, Benz, J, Cumming, J.G, Rudolph, M.G. | Deposit date: | 2023-04-18 | Release date: | 2023-06-28 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.081 Å) | Cite: | Discovery of a Series of Indane-Containing NBTIs with Activity against Multidrug-Resistant Gram-Negative Pathogens. Acs Med.Chem.Lett., 14, 2023
|
|
7FVS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7fvs by Molmil](/molmil-images/mine/7fvs) | Crystal Structure of S. aureus gyrase in complex with 4-[[1-[(1-chloro-6,7-dihydro-5H-cyclopenta[c]pyridin-6-yl)methyl]azetidin-3-yl]methylamino]-6-fluorochromen-2-one | Descriptor: | 4-{[(1-{[(6R)-1-chloro-6,7-dihydro-5H-cyclopenta[c]pyridin-6-yl]methyl}azetidin-3-yl)methyl]amino}-6-fluoro-2H-1-benzopyran-2-one, ACETATE ION, CHLORIDE ION, ... | Authors: | Xu, B, Benz, J, Cumming, J.G, Kreis, L, Rudolph, M.G. | Deposit date: | 2023-04-18 | Release date: | 2023-06-28 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | Discovery of a Series of Indane-Containing NBTIs with Activity against Multidrug-Resistant Gram-Negative Pathogens. Acs Med.Chem.Lett., 14, 2023
|
|
3CIC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3cic by Molmil](/molmil-images/mine/3cic) | Structure of BACE Bound to SCH709583 | Descriptor: | Beta-secretase 1, D(-)-TARTARIC ACID, N'-[(1S,2S)-2-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide | Authors: | Strickland, C, Cumming, J. | Deposit date: | 2008-03-11 | Release date: | 2008-06-10 | Last modified: | 2017-10-25 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Rational design of novel, potent piperazinone and imidazolidinone BACE1 inhibitors Bioorg.Med.Chem.Lett., 18, 2008
|
|
3CID
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3cid by Molmil](/molmil-images/mine/3cid) | Structure of BACE Bound to SCH726222 | Descriptor: | Beta-secretase 1, D(-)-TARTARIC ACID, N'-[(1S,2S)-2-[(4S)-1-benzyl-5-oxoimidazolidin-4-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide | Authors: | Strickland, C, Cumming, J. | Deposit date: | 2008-03-11 | Release date: | 2008-06-10 | Last modified: | 2017-10-25 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Rational design of novel, potent piperazinone and imidazolidinone BACE1 inhibitors Bioorg.Med.Chem.Lett., 18, 2008
|
|
4DJV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4djv by Molmil](/molmil-images/mine/4djv) | Structure of BACE Bound to 2-imino-5-(3'-methoxy-[1,1'-biphenyl]-3-yl)-3-methyl-5-phenylimidazolidin-4-one | Descriptor: | (2E,5R)-2-imino-5-(3'-methoxybiphenyl-3-yl)-3-methyl-5-phenylimidazolidin-4-one, Beta-secretase 1, L(+)-TARTARIC ACID | Authors: | Strickland, C, Cumming, J. | Deposit date: | 2012-02-02 | Release date: | 2012-03-21 | Last modified: | 2012-04-04 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Structure based design of iminohydantoin BACE1 inhibitors: Identification of an orally available, centrally active BACE1 inhibitor. Bioorg.Med.Chem.Lett., 22, 2012
|
|
4DJW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4djw by Molmil](/molmil-images/mine/4djw) | |
4DJX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4djx by Molmil](/molmil-images/mine/4djx) | |
4DJU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4dju by Molmil](/molmil-images/mine/4dju) | Structure of BACE Bound to 2-imino-3-methyl-5,5-diphenylimidazolidin-4-one | Descriptor: | (2E)-2-imino-3-methyl-5,5-diphenylimidazolidin-4-one, Beta-secretase 1, L(+)-TARTARIC ACID | Authors: | Strickland, C, Cumming, J. | Deposit date: | 2012-02-02 | Release date: | 2012-03-21 | Last modified: | 2012-04-04 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure based design of iminohydantoin BACE1 inhibitors: Identification of an orally available, centrally active BACE1 inhibitor. Bioorg.Med.Chem.Lett., 22, 2012
|
|
4DJY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4djy by Molmil](/molmil-images/mine/4djy) | |
3LPJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3lpj by Molmil](/molmil-images/mine/3lpj) | Structure of BACE Bound to SCH743641 | Descriptor: | Beta-secretase 1, L(+)-TARTARIC ACID, N'-[(1S,2S)-2-[(2R)-4-benzylpiperazin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide | Authors: | Strickland, C, Cumming, J. | Deposit date: | 2010-02-05 | Release date: | 2010-04-14 | Last modified: | 2017-11-01 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Piperazine sulfonamide BACE1 inhibitors: design, synthesis, and in vivo characterization. Bioorg.Med.Chem.Lett., 20, 2010
|
|