4KCK
| Structure of neuronal nitric oxide synthase heme domain in complex with N-(3-(2-((3-(thiophene-2-carboximidamido)benzyl)amino)ethyl)phenyl)thiophene-2-carboximidamide | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, N-(3-{2-[(3-{[(Z)-imino(thiophen-2-yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2013-04-24 | Release date: | 2014-02-12 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Potent and Selective Double-Headed Thiophene-2-carboximidamide Inhibitors of Neuronal Nitric Oxide Synthase for the Treatment of Melanoma. J.Med.Chem., 57, 2014
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7Z0N
| Structure-Based Design of a Novel Class of Autotaxin Inhibitors Based on Endogenous Allosteric Modulators | Descriptor: | CALCIUM ION, GLYCEROL, IODIDE ION, ... | Authors: | Salgado-Polo, F, Clark, J.M, Macdonald, S.J.F, Barrett, T.N, Perrakis, A, Jamieson, A. | Deposit date: | 2022-02-23 | Release date: | 2022-05-04 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure-Based Design of a Novel Class of Autotaxin Inhibitors Based on Endogenous Allosteric Modulators. J.Med.Chem., 65, 2022
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5AOX
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6MZ1
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3ZZ8
| Crystal structure of 3C protease of coxsackievirus B3 complexed with alpha, beta-unsaturated ethyl ester inhibitor 82 | Descriptor: | 3C PROTEINASE, ETHYL (5S,8S,11R)-8-BENZYL-5-(3-TERT-BUTOXY-3-OXOPROPYL)-3,6,9-TRIOXO-11-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}-1-PHENYL-2-OXA-4,7,10-TRIAZATETRADECAN-14-OATE | Authors: | Tan, J, Anand, K, Mesters, J.R, Hilgenfeld, R. | Deposit date: | 2011-08-31 | Release date: | 2012-09-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Peptidic Alpha, Beta-Unsaturated Ethyl Esters as Inhibitors of the 3C Protease of Coxsackie Virus B3: Crystal Structures, Antiviral Activities, and Resistance Mutations To be Published
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6KAC
| Cryo-EM structure of the C2S2-type PSII-LHCII supercomplex from Chlamydomonas reihardtii | Descriptor: | (1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,6R)-4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-1-YL]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL, (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, (3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, ... | Authors: | Sheng, X, Li, A.J, Song, D.F, Liu, Z.F. | Deposit date: | 2019-06-21 | Release date: | 2019-10-23 | Last modified: | 2019-12-25 | Method: | ELECTRON MICROSCOPY (2.7 Å) | Cite: | Structural insight into light harvesting for photosystem II in green algae. Nat.Plants, 5, 2019
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7Z6Q
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3ZZ9
| Crystal structure of 3C protease of coxsackievirus B3 complexed with alpha, beta-unsaturated ethyl ester inhibitor 83 | Descriptor: | 3C PROTEINASE, ETHYL (5S,8S,11R)-8-BENZYL-5-(2-TERT-BUTOXY-2-OXOETHYL)-3,6,9-TRIOXO-11-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}-1-PHENYL-2-OXA-4,7,10-TRIAZATETRADECAN-14-OATE | Authors: | Tan, J, Anand, K, Mesters, J.R, Hilgenfeld, R. | Deposit date: | 2011-08-31 | Release date: | 2012-09-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Peptidic Alpha, Beta-Unsaturated Ethyl Esters as Inhibitors of the 3C Protease of Coxsackie Virus B3: Crystal Structures, Antiviral Activities, and Resistance Mutations To be Published
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4C28
| Crystal structure of Trypanosoma cruzi CYP51 bound to the inhibitor (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(4-chlorophenyl)piperazin-1-yl)-2-fluorobenzamide. | Descriptor: | (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(4-chlorophenyl)piperazin-1-yl)-2-fluorobenzamide, 1,2-ETHANEDIOL, CHLORIDE ION, ... | Authors: | Vieira, D.F, Calvet, C.M, Choi, J.Y, Cameron, M.D, Gut, J, Kellar, D, Siqueira-Neto, J.L, McKerrow, J.H, Roush, W.R, Podust, L.M. | Deposit date: | 2013-08-16 | Release date: | 2014-09-03 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Binding Mode and Potency of N-Indolyl-Oxopyridinyl-4-Amino-Propanyl-Based Inhibitors Targeting Trypanosoma Cruzi Cyp51 J.Med.Chem., 57, 2014
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4C0C
| Crystal structure of Trypanosoma cruzi CYP51 bound to the inhibitor (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(2,4-difluorophenyl)piperazin-1-yl)-2-fluorobenzamide. | Descriptor: | 4-[4-[2,4-bis(fluoranyl)phenyl]piperazin-1-yl]-2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]benzamide, GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Calvet, C.M, Vieira, D.F, Choi, J.Y, Cameron, M.D, Gut, J, Kellar, D, Siqueira-Neto, J.L, McKerrow, J.H, Roush, W.R, Podust, L.M. | Deposit date: | 2013-08-01 | Release date: | 2014-08-20 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | 4-Aminopyridyl-Based Cyp51 Inhibitors as Anti-Trypanosoma Cruzi Drug Leads with Improved Pharmacokinetic Profile and in Vivo Potency. J.Med.Chem., 57, 2014
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5W3D
| The structure of kinesin-14 wild-type Ncd-ADP dimer | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Protein claret segregational | Authors: | Park, H.W, Ma, Z, Chacko, J, Jiang, S.M, Robinson, R.C, Endow, S.A. | Deposit date: | 2017-06-07 | Release date: | 2017-12-20 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.79 Å) | Cite: | Structural basis of small molecule ATPase inhibition of a human mitotic kinesin motor protein. Sci Rep, 7, 2017
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6KAD
| Cryo-EM structure of the C2S2M2L2-type PSII-LHCII supercomplex from Chlamydomonas reihardtii | Descriptor: | (1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,6R)-4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-1-YL]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL, (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, (3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, ... | Authors: | Sheng, X, Watanabe, A, Li, A.J, Kim, E, Song, C, Murata, K, Song, D.F, Minagawa, J, Liu, Z.F. | Deposit date: | 2019-06-21 | Release date: | 2019-10-23 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Structural insight into light harvesting for photosystem II in green algae. Nat.Plants, 5, 2019
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6KHJ
| Supercomplex for electron transfer | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | Authors: | Pan, X, Cao, D, Xie, F, Zhang, X, Li, M. | Deposit date: | 2019-07-15 | Release date: | 2020-02-12 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Structural basis for electron transport mechanism of complex I-like photosynthetic NAD(P)H dehydrogenase. Nat Commun, 11, 2020
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6KLS
| Hyperthermophilic respiratory Complex III | Descriptor: | (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, 2-[(2~{E},6~{E},10~{Z},14~{Z},18~{Z},23~{R})-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18-pentaenyl]naphthalene-1,4-dione, Cytochrome c, ... | Authors: | Fei, S, Hartmut, M, Yun, Z, Guohong, P, Guoliang, Z, Hui, Z, Shuangbo, Z, Xiaoyun, P, Yan, Z. | Deposit date: | 2019-07-30 | Release date: | 2020-05-13 | Last modified: | 2021-04-07 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | A 3.3 angstrom -Resolution Structure of Hyperthermophilic Respiratory Complex III Reveals the Mechanism of Its Thermal Stability. Angew.Chem.Int.Ed.Engl., 59, 2020
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4KCH
| Structure of neuronal nitric oxide synthase heme domain in complex with N,N'-([1,1'-biphenyl]-3,3'-diyl)bis(thiophene-2-carboximidamide) | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, N,N'-biphenyl-3,3'-diyldithiophene-2-carboximidamide, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2013-04-24 | Release date: | 2014-02-12 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Potent and Selective Double-Headed Thiophene-2-carboximidamide Inhibitors of Neuronal Nitric Oxide Synthase for the Treatment of Melanoma. J.Med.Chem., 57, 2014
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2HG3
| Reaction centre from Rhodobacter sphaeroides strain R-26.1 complexed with brominated phosphatidylcholine | Descriptor: | (7R,14S)-14,15-DIBROMO-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-OXIDE, BACTERIOCHLOROPHYLL A, BACTERIOPHEOPHYTIN A, ... | Authors: | Roszak, A.W, Gardiner, A.T, Isaacs, N.W, Cogdell, R.J. | Deposit date: | 2006-06-26 | Release date: | 2007-03-27 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Brominated Lipids Identify Lipid Binding Sites on the Surface of the Reaction Center from Rhodobacter sphaeroides. Biochemistry, 46, 2007
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2HH1
| Reaction centre from Rhodobacter sphaeroides strain R-26.1 complexed with dibrominated phosphatidylcholine | Descriptor: | (7R,14S)-14,15-DIBROMO-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-OXIDE, (7S)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-OXIDE, BACTERIOCHLOROPHYLL A, ... | Authors: | Roszak, A.W, Gardiner, A.T, Isaacs, N.W, Cogdell, R.J. | Deposit date: | 2006-06-27 | Release date: | 2007-03-27 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Brominated Lipids Identify Lipid Binding Sites on the Surface of the Reaction Center from Rhodobacter sphaeroides. Biochemistry, 46, 2007
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3EMR
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5WGU
| Crystal Structure of MalA' E494D, premalbrancheamide complex | Descriptor: | (5aS,12aS,13aS)-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one, CADMIUM ION, CHLORIDE ION, ... | Authors: | Fraley, A.E, Smith, J.L. | Deposit date: | 2017-07-14 | Release date: | 2017-08-16 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.052 Å) | Cite: | Function and Structure of MalA/MalA', Iterative Halogenases for Late-Stage C-H Functionalization of Indole Alkaloids. J. Am. Chem. Soc., 139, 2017
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5WGV
| Crystal Structure of MalA' C112S/C128S, premalbrancheamide complex | Descriptor: | (5aS,12aS,13aS)-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one, CADMIUM ION, CHLORIDE ION, ... | Authors: | Fraley, A.E, Smith, J.L. | Deposit date: | 2017-07-14 | Release date: | 2017-08-16 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Function and Structure of MalA/MalA', Iterative Halogenases for Late-Stage C-H Functionalization of Indole Alkaloids. J. Am. Chem. Soc., 139, 2017
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5WGS
| Crystal Structure of MalA' H253F, premalbrancheamide complex | Descriptor: | (5aS,12aS,13aS)-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one, CADMIUM ION, CHLORIDE ION, ... | Authors: | Fraley, A.E, Smith, J.L. | Deposit date: | 2017-07-14 | Release date: | 2017-08-16 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Function and Structure of MalA/MalA', Iterative Halogenases for Late-Stage C-H Functionalization of Indole Alkaloids. J. Am. Chem. Soc., 139, 2017
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5WGX
| Crystal Structure of MalA' H253A, malbrancheamide B complex | Descriptor: | (5aS,12aS,13aS)-9-chloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one, CADMIUM ION, CHLORIDE ION, ... | Authors: | Fraley, A.E, Smith, J.L. | Deposit date: | 2017-07-14 | Release date: | 2017-08-16 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.973 Å) | Cite: | Function and Structure of MalA/MalA', Iterative Halogenases for Late-Stage C-H Functionalization of Indole Alkaloids. J. Am. Chem. Soc., 139, 2017
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5WGR
| Crystal Structure of Wild-type MalA', premalbrancheamide complex | Descriptor: | (5aS,12aS,13aS)-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one, CADMIUM ION, CHLORIDE ION, ... | Authors: | Fraley, A.E, Smith, J.L. | Deposit date: | 2017-07-14 | Release date: | 2017-08-16 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.362 Å) | Cite: | Function and Structure of MalA/MalA', Iterative Halogenases for Late-Stage C-H Functionalization of Indole Alkaloids. J. Am. Chem. Soc., 139, 2017
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5WGZ
| Crystal Structure of Wild-type MalA', isomalbrancheamide B complex | Descriptor: | (5aS,12aS,13aS)-8-chloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one, CADMIUM ION, CHLORIDE ION, ... | Authors: | Fraley, A.E, Smith, J.L. | Deposit date: | 2017-07-14 | Release date: | 2017-08-16 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.041 Å) | Cite: | Function and Structure of MalA/MalA', Iterative Halogenases for Late-Stage C-H Functionalization of Indole Alkaloids. J. Am. Chem. Soc., 139, 2017
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5WGY
| Crystal Structure of MalA' C112S/C128S, malbrancheamide B complex | Descriptor: | (5aS,12aS,13aS)-9-chloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one, CADMIUM ION, CHLORIDE ION, ... | Authors: | Fraley, A.E, Smith, J.L. | Deposit date: | 2017-07-14 | Release date: | 2017-08-16 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Function and Structure of MalA/MalA', Iterative Halogenases for Late-Stage C-H Functionalization of Indole Alkaloids. J. Am. Chem. Soc., 139, 2017
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