2OPQ
| Crystal Structure of L100I Mutant HIV-1 Reverse Transcriptase in Complex with GW420867X. | Descriptor: | ISOPROPYL (2S)-2-ETHYL-7-FLUORO-3-OXO-3,4-DIHYDROQUINOXALINE-1(2H)-CARBOXYLATE, PHOSPHATE ION, Reverse transcriptase/ribonuclease H, ... | Authors: | Ren, J, Nichols, C.E, Chamberlain, P.P, Weaver, K.L, Short, S.A, Chan, J.H, Kleim, J, Stammers, D.K. | Deposit date: | 2007-01-30 | Release date: | 2007-05-22 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Relationship of Potency and Resilience to Drug Resistant Mutations for GW420867X Revealed by Crystal Structures of Inhibitor Complexes for Wild-Type, Leu100Ile, Lys101Glu, and Tyr188Cys Mutant HIV-1 Reverse Transcriptases. J.Med.Chem., 50, 2007
|
|
4HEV
| Clostridium Botulinum Serotype A Light Chain Inhibited By Adamantane Hydroxamate | Descriptor: | Botulinum neurotoxin type A light chain, N-hydroxy-2-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]acetamide, ZINC ION | Authors: | Silvaggi, N.R, Allen, K.N. | Deposit date: | 2012-10-04 | Release date: | 2013-01-23 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Evaluation of adamantane hydroxamates as botulinum neurotoxin inhibitors: synthesis, crystallography, modeling, kinetic and cellular based studies. Bioorg.Med.Chem., 21, 2013
|
|
3IK1
| Lactobacillus casei Thymidylate Synthase in Ternary Complex with dUMP and the Phtalimidic Derivative 20C | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-hydroxy-4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzoic acid, Thymidylate synthase | Authors: | Pozzi, C, Cancian, L, Leone, R, Luciani, R, Ferrari, S, Mangani, S, Costi, M.P. | Deposit date: | 2009-08-05 | Release date: | 2010-08-11 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Identification of the binding modes of N-phenylphthalimides inhibiting bacterial thymidylate synthase through X-ray crystallography screening J.Med.Chem., 54, 2011
|
|
1ZGI
| thrombin in complex with an oxazolopyridine inhibitor 21 | Descriptor: | (R)-2-(2-(1H-1,2,4-TRIAZOL-1-YL)BENZYL)-N-(2,2-DIFLUORO-2-(PIPERIDIN-2-YL)ETHYL)OXAZOLO[4,5-C]PYRIDIN-4-AMINE, Hirudin, Thrombin | Authors: | Deng, J.Z, McMasters, D.R, Rabbat, P.M, Williams, P.D, Coburn, C.A, Yan, Y, Kuo, L.C, Lewis, S.D, Lucas, B.J, Krueger, J.A, Strulovici, B, Vacca, J.P, Lyle, T.A, Burgey, C.S. | Deposit date: | 2005-04-21 | Release date: | 2005-09-27 | Last modified: | 2013-03-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Development of an oxazolopyridine series of dual thrombin/factor Xa inhibitors via structure-guided lead optimization. Bioorg.Med.Chem.Lett., 15, 2005
|
|
3IJZ
| Lactobacillus casei Thymidylate Synthase ternary complex with dUMP and Pthalimidic derivative 15C | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-(4-acetylphenyl)-4-methyl-1H-isoindole-1,3(2H)-dione, Thymidylate synthase | Authors: | Pozzi, C, Cancian, L, Leone, R, Luciani, R, Ferrari, S, Mangani, S, Costi, M.P. | Deposit date: | 2009-08-05 | Release date: | 2010-08-11 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Identification of the binding modes of N-phenylphthalimides inhibiting bacterial thymidylate synthase through X-ray crystallography screening J.Med.Chem., 54, 2011
|
|
1Z71
| thrombin and P2 pyridine N-oxide inhibitor complex structure | Descriptor: | Hirudin IIIB', L17, thrombin | Authors: | Nantermet, P.G, Burgey, C.S, Robinson, K.A, Pellicore, J.M, Newton, C.L, Deng, J.Z, Lyle, T.A, Selnick, H.G, Lewis, S.D, Lucas, B.J, Krueger, J.A, Miller-Stein, C, White, R.B, Wong, B, McMasters, D.R, Wallace, A.A, Lynch Jr, J.J, Yan, Y, Chen, Z, Kuo, L, Gardell, S.J, Shafer, J.A, Vacca, J.P. | Deposit date: | 2005-03-23 | Release date: | 2005-05-17 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | P(2) pyridine N-oxide thrombin inhibitors: a novel peptidomimetic scaffold BIOORG.MED.CHEM.LETT., 15, 2005
|
|
3IK0
| Lactobacillus casei Thymidylate Synthase in Ternary Complex with dUMP and the Phtalimidic Derivative 7C1 | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzenecarboximidamide, Thymidylate synthase | Authors: | Pozzi, C, Cancian, L, Leone, R, Luciani, R, Ferrari, S, Mangani, S, Costi, M.P. | Deposit date: | 2009-08-05 | Release date: | 2010-08-11 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Identification of the binding modes of N-phenylphthalimides inhibiting bacterial thymidylate synthase through X-ray crystallography screening J.Med.Chem., 54, 2011
|
|
4J3D
| Pseudomonas aeruginosa LpxC in complex with a hydroxamate inhibitor | Descriptor: | N~1~-hydroxy-N~5~-(3-hydroxypropyl)-N~2~-[4-(phenylethynyl)benzoyl]-L-glutamamide, UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase, ZINC ION | Authors: | Lahiri, S. | Deposit date: | 2013-02-05 | Release date: | 2013-04-03 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Exploring the UDP pocket of LpxC through amino acid analogs. Bioorg.Med.Chem.Lett., 23, 2013
|
|
3ASX
| Human Squalene synthase in complex with 1-{4-[{4-chloro-2-[(2-chlorophenyl)(hydroxy)methyl]phenyl}(2,2-dimethylpropyl)amino]-4-oxobutanoyl}piperidine-3-carboxylic acid | Descriptor: | (3R)-1-{4-[{4-chloro-2-[(S)-(2-chlorophenyl)(hydroxy)methyl]phenyl}(2,2-dimethylpropyl)amino]-4-oxobutanoyl}piperidine-3-carboxylic acid, PHOSPHATE ION, Squalene synthase | Authors: | Shimizu, H, Suzuki, M, Katakura, S, Yamazaki, K, Higashihashi, N, Ichikawa, M, Yokomizo, A, Itoh, M, Sugita, K, Usui, H. | Deposit date: | 2010-12-22 | Release date: | 2011-12-21 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of a new 2-aminobenzhydrol template for highly potent squalene synthase inhibitors Bioorg.Med.Chem., 19, 2011
|
|
6QX2
| 3.4A structure of benzoisoxazole 3 with S.aureus DNA gyrase and DNA | Descriptor: | (2~{R})-2-[[5-(2-chlorophenyl)-1,2-benzoxazol-3-yl]oxy]-2-phenyl-ethanamine, DNA (5'-D(*GP*AP*GP*CP*GP*TP*AP*CP*GP*GP*CP*CP*GP*TP*AP*CP*GP*CP*TP*T)-3'), DNA gyrase subunit A, ... | Authors: | Bax, B.D. | Deposit date: | 2019-03-06 | Release date: | 2019-04-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Structure-guided design of antibacterials that allosterically inhibit DNA gyrase. Bioorg.Med.Chem.Lett., 29, 2019
|
|
6RA1
| Human Cyclophilin D in complex with norbornane fragment derivative | Descriptor: | 14-ethyl-4,6-dioxa-10,14-diazatricyclo[7.6.0.0^{3,7}]pentadeca-1(9),2,7-trien-13-one, 2-[(1~{R},2~{R},6~{S},7~{S})-3,5-bis(oxidanylidene)-4-azatricyclo[5.2.1.0^{2,6}]decan-4-yl]ethanoic acid, DI(HYDROXYETHYL)ETHER, ... | Authors: | Graedler, U. | Deposit date: | 2019-04-05 | Release date: | 2019-11-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of novel Cyclophilin D inhibitors starting from three dimensional fragments with millimolar potencies. Bioorg.Med.Chem.Lett., 29, 2019
|
|
3TPX
| |
6R9X
| Human Cyclophilin D in complex with N-cyclopentyl-N'-pyridin-2-ylmethyl-oxalamide | Descriptor: | Peptidyl-prolyl cis-trans isomerase F, mitochondrial, ~{N}'-cyclopentyl-~{N}-(pyridin-2-ylmethyl)ethanediamide | Authors: | Graedler, U. | Deposit date: | 2019-04-04 | Release date: | 2019-11-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Discovery of novel Cyclophilin D inhibitors starting from three dimensional fragments with millimolar potencies. Bioorg.Med.Chem.Lett., 29, 2019
|
|
6R8L
| Human Cyclophilin D in complex with 1-((1S,9S,10S)-10-Hydroxy-12-oxa-8-aza-tricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ylmethyl)-3- {2-[(R)-2-(2-methylsulfanyl-phenyl)-pyrrolidin-1-yl]-2-oxo-ethyl}-urea | Descriptor: | 1-[2-[(2~{R})-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxidanylidene-ethyl]-3-[[(1~{S},9~{S},10~{S})-10-oxidanyl-12-oxa-8-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-yl]methyl]urea, Peptidyl-prolyl cis-trans isomerase F, mitochondrial | Authors: | Graedler, U. | Deposit date: | 2019-04-02 | Release date: | 2019-11-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Discovery of novel Cyclophilin D inhibitors starting from three dimensional fragments with millimolar potencies. Bioorg.Med.Chem.Lett., 29, 2019
|
|
6R8O
| Human Cyclophilin D in complex with 1-(((2R,3S,6R)-3-hydroxy-2,3,4,6-tetrahydro-1H-2,6-methanobenzo[c][1,5]oxazocin-8-yl)methyl)-3-(2-((R)-2-(2-(methylthio)phenyl)pyrrolidin-1-yl)-2-oxoethyl)urea | Descriptor: | 1-(((2R,3S,6R)-3-hydroxy-2,3,4,6-tetrahydro-1H-2,6-methanobenzo[c][1,5]oxazocin-8-yl)methyl)-3-(2-((R)-2-(2-(methylthio)phenyl)pyrrolidin-1-yl)-2-oxoethyl)urea, PHOSPHATE ION, Peptidyl-prolyl cis-trans isomerase F, ... | Authors: | Graedler, U. | Deposit date: | 2019-04-02 | Release date: | 2019-11-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.36 Å) | Cite: | Discovery of novel Cyclophilin D inhibitors starting from three dimensional fragments with millimolar potencies. Bioorg.Med.Chem.Lett., 29, 2019
|
|
6R8W
| Human Cyclophilin D in complex with 2-(exo-3,5-Dioxo-4-aza-tricyclo[5.2.1.02,6]dec-4-yl)-N-((1R,9R,10S)-10-hydroxy-12-oxa-8-aza-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ylmethyl)-acetamide | Descriptor: | 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, 2-(exo-3,5-Dioxo-4-aza-tricyclo[5.2.1.02,6]dec-4-yl)-N-((1R,9R,10S)-10-hydroxy-12-oxa-8-aza-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ylmethyl)-acetamide, HEXAETHYLENE GLYCOL, ... | Authors: | Graedler, U. | Deposit date: | 2019-04-02 | Release date: | 2019-11-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Discovery of novel Cyclophilin D inhibitors starting from three dimensional fragments with millimolar potencies. Bioorg.Med.Chem.Lett., 29, 2019
|
|
6R9S
| Human Cyclophilin D in complex with bicyclic fragment | Descriptor: | (1~{R},9~{R},10~{S})-4-fluoranyl-12-oxa-8-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-10-ol, PENTAETHYLENE GLYCOL, Peptidyl-prolyl cis-trans isomerase F, ... | Authors: | Graedler, U. | Deposit date: | 2019-04-04 | Release date: | 2019-11-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of novel Cyclophilin D inhibitors starting from three dimensional fragments with millimolar potencies. Bioorg.Med.Chem.Lett., 29, 2019
|
|
6R9U
| Human Cyclophilin D in complex with fragment | Descriptor: | 14-ethyl-4,6-dioxa-10,14-diazatricyclo[7.6.0.0^{3,7}]pentadeca-1(9),2,7-trien-13-one, Peptidyl-prolyl cis-trans isomerase F, mitochondrial, ... | Authors: | Graedler, U. | Deposit date: | 2019-04-04 | Release date: | 2019-11-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.26 Å) | Cite: | Discovery of novel Cyclophilin D inhibitors starting from three dimensional fragments with millimolar potencies. Bioorg.Med.Chem.Lett., 29, 2019
|
|
3TYQ
| |
3U17
| Structure of BasE N-terminal domain from Acinetobacter baumannii bound to 6-(p-benzoyl)phenyl-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 6-(4-benzoylphenyl)-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid, ... | Authors: | Gulick, A.M, Drake, E.J, Aldrich, C.C, Neres, J. | Deposit date: | 2011-09-29 | Release date: | 2012-10-03 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Non-nucleoside inhibitors of BasE, an adenylating enzyme in the siderophore biosynthetic pathway of the opportunistic pathogen Acinetobacter baumannii. J.Med.Chem., 56, 2013
|
|
1ZGV
| Thrombin in complex with an oxazolopyridine inhibitor 2 | Descriptor: | Hirudin, N7-BUTYL-N2-(5-CHLORO-2-METHYLPHENYL)-5-METHYL[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-2,7-DIAMINE, Thrombin | Authors: | Deng, J.Z, McMasters, D.R, Rabbat, P.M, Williams, P.D, Coburn, C.A, Yan, Y, Kuo, L.C, Lewis, S.D, Lucas, B.J, Krueger, J.A, Strulovici, B, Vacca, J.P, Lyle, T.A, Burgey, C.S. | Deposit date: | 2005-04-22 | Release date: | 2005-09-27 | Last modified: | 2013-03-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Development of an oxazolopyridine series of dual thrombin/factor Xa inhibitors via structure-guided lead optimization. Bioorg.Med.Chem.Lett., 15, 2005
|
|
3Q2Z
| Human Squalene synthase in complex with N-[(3R,5S)-7-Chloro-5-(2,3-dimethoxyphenyl)-1-neopentyl-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepine-3-acetyl]-L-aspartic acid | Descriptor: | N-{[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetyl}-L-aspartic acid, PHOSPHATE ION, Squalene synthase | Authors: | Suzuki, M, Shimizu, H, Katakura, S, Yamazaki, K, Higashihashi, N, Ichikawa, M, Yokomizo, A, Itoh, M, Sugita, K, Usui, H. | Deposit date: | 2010-12-21 | Release date: | 2011-12-21 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of a new 2-aminobenzhydrol template for highly potent squalene synthase inhibitors Bioorg.Med.Chem., 19, 2011
|
|
7KZU
| Quasi-intermediate state (Q) of a truncated Hsp70 DnaK fused with a substrate peptide | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Chaperone protein DnaK fused with substrate peptide,Chaperone protein DnaK fused with substrate peptide, GLYCEROL, ... | Authors: | Wang, W, Hendrickson, W.A. | Deposit date: | 2020-12-10 | Release date: | 2021-05-12 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Intermediates in allosteric equilibria of DnaK-ATP interactions with substrate peptides Acta Crystallogr.,Sect.D, 77, 2021
|
|
4I7F
| |
3Q30
| Human Squalene synthase in complex with (2R,3R)-2-Carboxymethoxy-3-[5-(2-naphthalenyl)pentyl]aminocarbonyl-3-[5-(2-naphthalenyl)pentyloxy]propionic acid | Descriptor: | (2R,3R)-2-(carboxymethoxy)-4-{[5-(naphthalen-2-yl)pentyl]amino}-3-{[5-(naphthalen-2-yl)pentyl]oxy}-4-oxobutanoic acid, MAGNESIUM ION, PHOSPHATE ION, ... | Authors: | Suzuki, M, Shimizu, H, Katakura, S, Yamazaki, K, Higashihashi, N, Ichikawa, M, Yokomizo, A, Itoh, M, Sugita, K, Usui, H. | Deposit date: | 2010-12-21 | Release date: | 2011-12-21 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of a new 2-aminobenzhydrol template for highly potent squalene synthase inhibitors Bioorg.Med.Chem., 19, 2011
|
|