4OAG
 
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3IG7
 | | Novel CDK-5 inhibitors - crystal structure of inhibitor EFP with CDK-2 | | Descriptor: | Cell division protein kinase 2, N-{1-[cis-3-(acetylamino)cyclobutyl]-1H-imidazol-4-yl}-2-(4-methoxyphenyl)acetamide | | Authors: | Pandit, J. | | Deposit date: | 2009-07-27 | | Release date: | 2009-09-08 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Potent and cellularly active 4-aminoimidazole inhibitors of cyclin-dependent kinase 5/p25 for the treatment of Alzheimer's disease.
Bioorg.Med.Chem.Lett., 19, 2009
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3IGG
 | | Novel CDK-5 inhibitors - crystal structure of inhibitor EFQ with CDK-2 | | Descriptor: | Cell division protein kinase 2, N-[1-(cis-3-hydroxycyclobutyl)-1H-imidazol-4-yl]-2-(4-methoxyphenyl)acetamide | | Authors: | Pandit, J. | | Deposit date: | 2009-07-27 | | Release date: | 2009-09-08 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Potent and cellularly active 4-aminoimidazole inhibitors of cyclin-dependent kinase 5/p25 for the treatment of Alzheimer's disease.
Bioorg.Med.Chem.Lett., 19, 2009
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5NC7
 | | ENAH EVH1 in complex with Ac-WPPPPTEDEL-NH2 | | Descriptor: | ActA-derived 10-mer Ac-FPPPPTEDEL-NH2 with acetylated (Ac) and amidated (NH2) termini. Phe is substitued by Trp to increase affinity for crystallization, Protein enabled homolog | | Authors: | Barone, M, Roske, Y. | | Deposit date: | 2017-03-03 | | Release date: | 2018-03-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Designed nanomolar small-molecule inhibitors of Ena/VASP EVH1 interaction impair invasion and extravasation of breast cancer cells.
Proc.Natl.Acad.Sci.USA, 117, 2020
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5ND0
 | | ENAH EVH1 in complex with Ac-[2-Cl-F]-PP-[ProM-1]-TEDEL-NH2 | | Descriptor: | 5,6-DIHYDRO-BENZO[H]CINNOLIN-3-YLAMINE, NITRATE ION, Protein enabled homolog, ... | | Authors: | Barone, M, Roske, Y. | | Deposit date: | 2017-03-07 | | Release date: | 2018-03-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Designed nanomolar small-molecule inhibitors of Ena/VASP EVH1 interaction impair invasion and extravasation of breast cancer cells.
Proc.Natl.Acad.Sci.USA, 117, 2020
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5NEG
 | | ENAH EVH1 in complex with Ac-[2-Cl-F]-[ProM-2]-[ProM-13]-OEt | | Descriptor: | NITRATE ION, Protein enabled homolog, SULFATE ION, ... | | Authors: | Barone, M, Roske, Y. | | Deposit date: | 2017-03-10 | | Release date: | 2018-03-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Designed nanomolar small-molecule inhibitors of Ena/VASP EVH1 interaction impair invasion and extravasation of breast cancer cells.
Proc.Natl.Acad.Sci.USA, 117, 2020
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5NBX
 | | ENAH EVH1 in complex with Ac-[2-Cl-F]-PP-[ProM-9]-OH | | Descriptor: | ACY-2L5-PRO-PRO-8SN, BROMIDE ION, Protein enabled homolog | | Authors: | Barone, M, Roske, Y. | | Deposit date: | 2017-03-02 | | Release date: | 2018-03-21 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Designed nanomolar small-molecule inhibitors of Ena/VASP EVH1 interaction impair invasion and extravasation of breast cancer cells.
Proc.Natl.Acad.Sci.USA, 117, 2020
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5NDU
 | | ENAH EVH1 in complex with Ac-[2-Cl-F]-[ProM-2]-[ProM-12]-OMe | | Descriptor: | GLYCEROL, NITRATE ION, Protein enabled homolog, ... | | Authors: | Barone, M, Roske, Y. | | Deposit date: | 2017-03-09 | | Release date: | 2018-03-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Designed nanomolar small-molecule inhibitors of Ena/VASP EVH1 interaction impair invasion and extravasation of breast cancer cells.
Proc.Natl.Acad.Sci.USA, 117, 2020
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5NCP
 | | ENAH EVH1 in complex with Ac-[2-Cl-F]-[ProM-2]-[ProM-12]-OH | | Descriptor: | (3~{S},7~{R},10~{R},13~{R})-4-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid, NITRATE ION, Protein enabled homolog, ... | | Authors: | Barone, M, Roske, Y. | | Deposit date: | 2017-03-06 | | Release date: | 2018-03-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Designed nanomolar small-molecule inhibitors of Ena/VASP EVH1 interaction impair invasion and extravasation of breast cancer cells.
Proc.Natl.Acad.Sci.USA, 117, 2020
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5O6Y
 | | Crystal structure of the Bc1960 peptidoglycan N-acetylglucosamine deacetylase in complex with 4-naphthalen-1-yl-~{N}-oxidanyl-benzamide | | Descriptor: | 2-(2-METHOXYETHOXY)ETHANOL, 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL, 4-naphthalen-1-yl-~{N}-oxidanyl-benzamide, ... | | Authors: | Fadouloglou, V.E, Kotsifaki, D, Kokkinidis, M. | | Deposit date: | 2017-06-07 | | Release date: | 2018-06-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.498 Å) | | Cite: | Crystal structure of the Bc1960 peptidoglycan N-acetylglucosamine deacetylase in complex with 4-naphthalen-1-yl-~{N}-oxidanyl-benzamide
To Be Published
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8A8R
 | | Crystal structure of TEAD4 in complex with YAP peptide | | Descriptor: | Isoform 7 of Transcriptional coactivator YAP1, MYRISTIC ACID, Transcriptional enhancer factor TEF-3 | | Authors: | Scheufler, C, Kallen, J. | | Deposit date: | 2022-06-23 | | Release date: | 2022-12-28 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.696 Å) | | Cite: | N-terminal beta-strand in YAP is critical for stronger binding to scalloped relative to TEAD transcription factor.
Protein Sci., 32, 2023
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8A8Q
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5NAJ
 | | ENAH EVH1 in complex with Ac-[2-Cl-F]-[ProM-1]-[ProM-1]-OH | | Descriptor: | (3~{S},7~{R},10~{R},13~{S})-4-[[(3~{R},7~{S},10~{S},13~{R})-4-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-en-13-yl]carbonyl]-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid, (3~{S},7~{R},10~{R},13~{S})-4-[[(3~{S},7~{R},10~{R},13~{S})-4-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-en-13-yl]carbonyl]-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid, CHLORIDE ION, ... | | Authors: | Barone, M, Roske, Y. | | Deposit date: | 2017-02-28 | | Release date: | 2017-05-24 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Designed nanomolar small-molecule inhibitors of Ena/VASP EVH1 interaction impair invasion and extravasation of breast cancer cells.
Proc.Natl.Acad.Sci.USA, 117, 2020
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5NCF
 | | ENAH EVH1 in complex with Ac-[2-Cl-F]-[ProM-2]-[ProM-4]-OH | | Descriptor: | (1~{S},4~{S},7~{R},10~{R})-14-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-2-oxidanylidene-3,14-diazatricyclo[8.4.0.0^{3,7}]tetradec-8-ene-4-carboxylic acid, GLYCEROL, NITRATE ION, ... | | Authors: | Barone, M, Roske, Y. | | Deposit date: | 2017-03-04 | | Release date: | 2017-06-14 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Designed nanomolar small-molecule inhibitors of Ena/VASP EVH1 interaction impair invasion and extravasation of breast cancer cells.
Proc.Natl.Acad.Sci.USA, 117, 2020
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1W3Y
 | | Crystal structure of S. pneumoniae hyaluronate lyase in complex with palmitoyl-vitamin C | | Descriptor: | (2E,4R,5S)-2,3,4,5-TETRAHYDROXY-6-(PALMITOYLOXY)HEX-2-ENOIC ACID, HYALURONATE LYASE, SULFATE ION, ... | | Authors: | Rigden, D.J, Jedrzejas, M.J. | | Deposit date: | 2004-07-21 | | Release date: | 2004-08-26 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | L-Ascorbic Acid 6-Hexadecanoate, a Potent Hyaluronidase Inhibitor: X-Ray Structure and Molecular Modeling of Enzyme-Inhibitor Complexes
J.Biol.Chem., 279, 2004
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5NCG
 | | ENAH EVH1 in complex with Ac-[2-Cl-F]-[ProM-2]-[ProM-9]-OH | | Descriptor: | (3~{S},7~{R},10~{R},11~{R},13~{S})-4-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-11-methyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid, NITRATE ION, Protein enabled homolog | | Authors: | Barone, M, Roske, Y. | | Deposit date: | 2017-03-04 | | Release date: | 2018-03-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.02 Å) | | Cite: | Designed nanomolar small-molecule inhibitors of Ena/VASP EVH1 interaction impair invasion and extravasation of breast cancer cells.
Proc.Natl.Acad.Sci.USA, 117, 2020
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5NC2
 | | ENAH EVH1 in complex with Ac-[2-Cl-F]-PPPPTEDEL-NH2 | | Descriptor: | Ac-[2-Cl-F]PPPPTEDEL-NH2, NITRATE ION, Protein enabled homolog, ... | | Authors: | Barone, M, Roske, Y. | | Deposit date: | 2017-03-03 | | Release date: | 2018-03-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Designed nanomolar small-molecule inhibitors of Ena/VASP EVH1 interaction impair invasion and extravasation of breast cancer cells.
Proc.Natl.Acad.Sci.USA, 117, 2020
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5N9P
 | | ENAH EVH1 in complex with Ac-[2-Cl-F]-PP-[ProM-1]-NH2 | | Descriptor: | Ac-[2-Cl-F]-PP-[ProM-1]-NH2, CHLORIDE ION, Protein enabled homolog | | Authors: | Barone, M, Roske, Y. | | Deposit date: | 2017-02-26 | | Release date: | 2017-06-14 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Designed nanomolar small-molecule inhibitors of Ena/VASP EVH1 interaction impair invasion and extravasation of breast cancer cells.
Proc.Natl.Acad.Sci.USA, 117, 2020
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5N91
 | | ENAH EVH1 in complex with Ac-[2-Cl-F]-PPPP-OH | | Descriptor: | Ac-[2-Cl-F]-PPPP-OH, NITRATE ION, Protein enabled homolog | | Authors: | Barone, M, Roske, Y. | | Deposit date: | 2017-02-24 | | Release date: | 2017-06-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Designed nanomolar small-molecule inhibitors of Ena/VASP EVH1 interaction impair invasion and extravasation of breast cancer cells.
Proc.Natl.Acad.Sci.USA, 117, 2020
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5N9C
 | | ENAH EVH1 in complex with Ac-[2-Cl-F]-PP-[ProM-1]-OH | | Descriptor: | Ac-[2-Cl-F]-PP-[ProM-1]-OH, GLYCEROL, NITRATE ION, ... | | Authors: | Barone, M, Roske, Y. | | Deposit date: | 2017-02-24 | | Release date: | 2017-06-14 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Designed nanomolar small-molecule inhibitors of Ena/VASP EVH1 interaction impair invasion and extravasation of breast cancer cells.
Proc.Natl.Acad.Sci.USA, 117, 2020
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5NBF
 | | ENAH EVH1 in complex with Ac-[2-Cl-F]-[ProM-2]-[ProM-3]-OH | | Descriptor: | (3~{S},6~{S},7~{R},9~{a}~{R})-6-[[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonylamino]-7-methyl-5-oxidanylidene-1,2,3,6,7,9~{a}-hexahydropyrrolo[1,2-a]azepine-3-carboxylic acid, NITRATE ION, Protein enabled homolog, ... | | Authors: | Barone, M, Roske, Y. | | Deposit date: | 2017-03-01 | | Release date: | 2017-05-24 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Designed nanomolar small-molecule inhibitors of Ena/VASP EVH1 interaction impair invasion and extravasation of breast cancer cells.
Proc.Natl.Acad.Sci.USA, 117, 2020
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4GTS
 | | Engineered RabGGTase in complex with BMS analogue 16 | | Descriptor: | 5-{(3R)-3-(4-hydroxybenzyl)-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-yl}furan-2-carbaldehyde, CALCIUM ION, Geranylgeranyl transferase type-2 subunit alpha, ... | | Authors: | Guo, Z, Stigter, E.A, Bon, R.S, Waldmann, H, Blankenfeldt, W, Goody, R.S. | | Deposit date: | 2012-08-29 | | Release date: | 2012-10-24 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Development of Selective, Potent RabGGTase Inhibitors
J.Med.Chem., 55, 2012
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3G3E
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4GTM
 | | FTase in complex with BMS analogue 11 | | Descriptor: | 4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl hexylcarbamate, DIMETHYL SULFOXIDE, FARNESYL DIPHOSPHATE, ... | | Authors: | Guo, Z, Stigter, E.A, Bon, R.S, Waldmann, H, Blankenfeldt, W, Goody, R.S. | | Deposit date: | 2012-08-28 | | Release date: | 2012-10-24 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Development of Selective, Potent RabGGTase Inhibitors
J.Med.Chem., 55, 2012
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4GTV
 | | Engineered RabGGTase in complex with BMS analogue 13 | | Descriptor: | 4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl diethylcarbamate, CALCIUM ION, Geranylgeranyl transferase type-2 subunit alpha, ... | | Authors: | Guo, Z, Stigter, E.A, Bon, R.S, Waldmann, H, Blankenfeldt, W, Goody, R.S. | | Deposit date: | 2012-08-29 | | Release date: | 2012-10-24 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Development of Selective, Potent RabGGTase Inhibitors
J.Med.Chem., 55, 2012
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