Binding Site Information of Target
Target General Information | Top | ||||
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Target ID | T82723 | Target Info | |||
Target Name | Bacterial Oxoacyl-[acyl-carrier-protein] synthase II (Bact fabF) | ||||
Synonyms | KASB; KAS II; KAS 2; FabF; Condensing enzyme FabF; Beta-ketoacyl-acyl carrier protein synthase B; Beta-ketoacyl-ACP synthase II; Beta-ketoacyl-ACP synthase 2; 3-oxoacyl-[acyl-carrier-protein] synthase 2 | ||||
Target Type | Literature-reported Target | ||||
Gene Name | Bact fabF | ||||
Biochemical Class | Acyltransferase | ||||
UniProt ID |
Drug Binding Sites of Target | Top | |||||
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Ligand Name: Platensimycin | Ligand Info | |||||
Structure Description | Structure of E. coli FabF(C163Q) in complex with Platensimycin | PDB:2GFX | ||||
Method | X-ray diffraction | Resolution | 2.59 Å | Mutation | Yes | [1] |
PDB Sequence |
KRRVVVTGLG
11 MLSPVGNTVE21 STWKALLAGQ31 SGISLIDHFD41 TSAYATKFAG51 LVKDFNCEDI 61 ISRKEQRKMD71 AFIQYGIVAG81 VQAMQDSGLE91 ITEENATRIG101 AAIGSGIGGL 111 GLIEENHTSL121 MNGGPRKISP131 FFVPSTIVNM141 VAGHLTIMYG151 LRGPSISIAT 161 AQTSGVHNIG171 HAARIIAYGD181 ADVMVAGGAE191 KASTPLGVGG201 FGAARALSTR 211 NDNPQAASRP221 WDKERDGFVL231 GDGAGMLVLE241 EYEHAKKRGA251 KIYAELVGFG 261 MSSDAYHMTS271 PPENGAGAAL281 AMANALRDAG291 IEASQIGYVN301 AHGTSTPAGD 311 KAEAQAVKTI321 FGEAASRVLV331 SSTKSMTGHL341 LGAAGAVESI351 YSILALRDQA 361 VPPTINLDNP371 DEGCDLDFVP381 HEARQVSGME391 YTLCNSFGFG401 GTNGSLIFKK 411 I
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Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
Ligand Name: Lauric acid | Ligand Info | |||||
Structure Description | Structure of E. coli FabF(K335A) mutant with covalently linked dodecanoic acid | PDB:2GFY | ||||
Method | X-ray diffraction | Resolution | 2.85 Å | Mutation | Yes | [1] |
PDB Sequence |
KRRVVVTGLG
11 MLSPVGNTVE21 STWKALLAGQ31 SGISLIDHFD41 TSAYATKFAG51 LVKDFNCEDI 61 ISRKEQRKMD71 AFIQYGIVAG81 VQAMQDSGLE91 ITEENATRIG101 AAIGSGIGGL 111 GLIEENHTSL121 MNGGPRKISP131 FFVPSTIVNM141 VAGHLTIMYG151 LRGPSISIAT 161 ACTSGVHNIG171 HAARIIAYGD181 ADVMVAGGAE191 KASTPLGVGG201 FGAARALSTR 211 NDNPQAASRP221 WDKERDGFVL231 GDGAGMLVLE241 EYEHAKKRGA251 KIYAELVGFG 261 MSSDAYHMTS271 PPENGAGAAL281 AMANALRDAG291 IEASQIGYVN301 AHGTSTPAGD 311 KAEAQAVKTI321 FGEAASRVLV331 SSTASMTGHL341 LGAAGAVESI351 YSILALRDQA 361 VPPTINLDNP371 DEGCDLDFVP381 HEARQVSGME391 YTLCNSFGFG401 GTNGSLIFKK 411 I
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Ligand Name: N-[2-(hexadecanoylamino)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide | Ligand Info | |||||
Structure Description | Crosslinked Crystal Structure of Type II Fatty Acid Synthase Ketosynthase, FabF, and C16:1-crypto Acyl Carrier Protein, AcpP | PDB:7L4E | ||||
Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [2] |
PDB Sequence |
KRRVVVTGLG
11 MLSPVGNTVE21 STWKALLAGQ31 SGISLIDHFD41 TSAYATKFAG51 LVKDFNCEDI 61 ISRKEQRKMD71 AFIQYGIVAG81 VQAMQDSGLE91 ITEENATRIG101 AAIGSGIGGL 111 GLIEENHTSL121 MNGGPRKISP131 FFVPSTIVNM141 VAGHLTIMYG151 LRGPSISIAT 161 ACTSGVHNIG171 HAARIIAYGD181 ADVMVAGGAE191 KASTPLGVGG201 FGAARALSTR 211 NDNPQAASRP221 WDKERDGFVL231 GDGAGMLVLE241 EYEHAKKRGA251 KIYAELVGFG 261 MSSDAYHMTS271 PPENGAGAAL281 AMANALRDAG291 IEASQIGYVN301 AHGTSTPAGD 311 KAEAQAVKTI321 FGEAASRVLV331 SSTKSMTGHL341 LGAAGAVESI351 YSILALRDQA 361 VPPTINLDNP371 DEGCDLDFVP381 HEARQVSGME391 YTLCNSFGFG401 GTNGSLIFKK 411 I
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MU4 or .MU42 or .MU43 or :3MU4;style chemicals stick;color identity;select .A:107 or .A:108 or .A:162 or .A:163 or .A:202 or .A:205 or .A:206 or .A:207 or .A:229 or .A:269 or .A:270 or .A:303 or .A:305 or .A:307 or .A:340 or .A:342 or .A:398 or .A:399 or .A:400; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
Ligand Name: [(3R)-4-[[3-[2-(dodecanoylamino)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen phosphate | Ligand Info | |||||
Structure Description | Crosslinked Crystal Structure of Type II Fatty Acid Synthase Ketosynthase, FabF, and C12-crypto Acyl Carrier Protein, AcpP | PDB:6OLT | ||||
Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | No | [3] |
PDB Sequence |
SKRRVVVTGL
10 GMLSPVGNTV20 ESTWKALLAG30 QSGISLIDHF40 DTSAYATKFA50 GLVKDFNCED 60 IISRKEQRKM70 DAFIQYGIVA80 GVQAMQDSGL90 EITEENATRI100 GAAIGSGIGG 110 LGLIEENHTS120 LMNGGPRKIS130 PFFVPSTIVN140 MVAGHLTIMY150 GLRGPSISIA 160 TACTSGVHNI170 GHAARIIAYG180 DADVMVAGGA190 EKASTPLGVG200 GFGAARALST 210 RNDNPQAASR220 PWDKERDGFV230 LGDGAGMLVL240 EEYEHAKKRG250 AKIYAELVGF 260 GMSSDAYHMT270 SPPENGAGAA280 LAMANALRDA290 GIEASQIGYV300 NAHGTSTPAG 310 DKAEAQAVKT320 IFGEAASRVL330 VSSTKSMTGH340 LLGAAGAVES350 IYSILALRDQ 360 AVPPTINLDN370 PDEGCDLDFV380 PHEARQVSGM390 EYTLCNSFGF400 GGTNGSLIFK 410 KI
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MRJ or .MRJ2 or .MRJ3 or :3MRJ;style chemicals stick;color identity;select .A:162 or .A:163 or .A:205 or .A:206 or .A:207 or .A:269 or .A:270 or .A:303 or .A:305 or .A:307 or .A:309 or .A:310 or .A:340 or .A:342 or .A:398 or .A:399 or .A:400; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: [(3~{R})-2,2-dimethyl-4-[[3-[2-[[(~{E})-oct-2-enoyl]amino]ethylamino]-3-oxidanylidene-propyl]amino]-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate | Ligand Info | |||||
Structure Description | Crosslinked Crystal Structure of Type II Fatty Acid Synthase Ketosynthase, FabF, and C8-crypto Acyl Carrier Protein, AcpP | PDB:7L4L | ||||
Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | No | [2] |
PDB Sequence |
SKRRVVVTGL
10 GMLSPVGNTV20 ESTWKALLAG30 QSGISLIDHF40 DTSAYATKFA50 GLVKDFNCED 60 IISRKEQRKM70 DAFIQYGIVA80 GVQAMQDSGL90 EITEENATRI100 GAAIGSGIGG 110 LGLIEENHTS120 LMNGGPRKIS130 PFFVPSTIVN140 MVAGHLTIMY150 GLRGPSISIA 160 TACTSGVHNI170 GHAARIIAYG180 DADVMVAGGA190 EKASTPLGVG200 GFGAARALST 210 RNDNPQAASR220 PWDKERDGFV230 LGDGAGMLVL240 EEYEHAKKRG250 AKIYAELVGF 260 GMSSDAYHMT270 SPPENGAGAA280 LAMANALRDA290 GIEASQIGYV300 NAHGTSTPAG 310 DKAEAQAVKT320 IFGEAASRVL330 VSSTKSMTGH340 LLGAAGAVES350 IYSILALRDQ 360 AVPPTINLDN370 PDEGCDLDFV380 PHEARQVSGM390 EYTLCNSFGF400 GGTNGSLIFK 410 KI
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DYF or .DYF2 or .DYF3 or :3DYF;style chemicals stick;color identity;select .A:134 or .A:138; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: (2S, 3R)-3-Hydroxy-4-oxo-7,10-trans,trans-dodecadienamide | Ligand Info | |||||
Structure Description | BETA-KETOACYL CARRIER PROTEIN SYNTHASE AS A DRUG TARGET, IMPLICATIONS FROM THE CRYSTAL STRUCTURE OF A COMPLEX WITH THE INHIBITOR CERULENIN. | PDB:1B3N | ||||
Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | No | [4] |
PDB Sequence |
KRRVVVTGLG
11 MLSPVGNTVE21 STWKALLAGQ31 SGISLIDHFD41 TSAYATKFAG51 LVKDFNCEDI 61 ISRKEQRKMD71 AFIQYGIVAG81 VQAMQDSGLE91 ITEENATRIG101 AAIGSGIGGL 111 GLIEENHTSL121 MNGGPRKISP131 FFVPSTIVNM141 VAGHLTIMYG151 LRGPSISIAT 161 ACTSGVHNIG171 HAARIIAYGD181 ADVMVAGGAE191 KASTPLGVGG201 FGAARALSTR 211 NDNPQAASRP221 WDKERDGFVL231 GDGAGMLVLE241 EYEHAKKRGA251 KIYAELVGFG 261 MSSDAYHMTS271 PPENGAGAAL281 AMANALRDAG291 IEASQIGYVN301 AHGTSTPAGD 311 KAEAQAVKTI321 FGEAASRVLV331 SSTKSMTGHL341 LGAAGAVESI351 YSILALRDQA 361 VPPTINLDNP371 DEGCDLDFVP381 HEARQVSGME391 YTLCNSFGFG401 GTNGSLIFKK 411 I
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CER or .CER2 or .CER3 or :3CER;style chemicals stick;color identity;select .A:107 or .A:108 or .A:111 or .A:162 or .A:163 or .A:191 or .A:193 or .A:197 or .A:198 or .A:202 or .A:303 or .A:305 or .A:340 or .A:342 or .A:398 or .A:399 or .A:400; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: 2,4-dihydroxy-3-[3-[(1R,2S,3S,7S,9R,10R,13R)-13-hydroxy-3,10-dimethyl-4-oxo-11-oxapentacyclo[7.2.1.17,10.01,9.02,7]tridec-5-en-3-yl]propanoylamino]benzoic acid | Ligand Info | |||||
Structure Description | Crystal structure of E. coli FabF(C163A) in complex with Platensimycin A1 | PDB:3I8P | ||||
Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [5] |
PDB Sequence |
KRRVVVTGLG
11 MLSPVGNTVE21 STWKALLAGQ31 SGISLIDHFD41 TSAYATKFAG51 LVKDFNCEDI 61 ISRKEQRKMD71 AFIQYGIVAG81 VQAMQDSGLE91 ITEENATRIG101 AAIGSGIGGL 111 GLIEENHTSL121 MNGGPRKISP131 FFVPSTIVNM141 VAGHLTIMYG151 LRGPSISIAT 161 AATSGVHNIG171 HAARIIAYGD181 ADVMVAGGAE191 KASTPLGVGG201 FGAARALSTR 211 NDNPQAASRP221 WDKERDGFVL231 GDGAGMLVLE241 EYEHAKKRGA251 KIYAELVGFG 261 MSSDAYHMTS271 PPENGAGAAL281 AMANALRDAG291 IEASQIGYVN301 AHGTSTPAGD 311 KAEAQAVKTI321 FGEAASRVLV331 SSTKSMTGHL341 LGAAGAVESI351 YSILALRDQA 361 VPPTINLDNP371 DEGCDLDFVP381 HEARQVSGME391 YTLCNSFGFG401 GTNGSLIFKK 411 I
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .840 or .8402 or .8403 or :3840;style chemicals stick;color identity;select .A:163 or .A:205 or .A:206 or .A:207 or .A:229 or .A:268 or .A:270 or .A:271 or .A:272 or .A:303 or .A:305 or .A:307 or .A:308 or .A:309 or .A:310 or .A:340 or .A:398 or .A:399 or .A:400; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: Platencin A1 | Ligand Info | |||||
Structure Description | Structure of E.coli FabF(C163A) in complex with Platencin A1 | PDB:3HO9 | ||||
Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [5] |
PDB Sequence |
KRRVVVTGLG
11 MLSPVGNTVE21 STWKALLAGQ31 SGISLIDHFD41 TSAYATKFAG51 LVKDFNCEDI 61 ISRKEQRKMD71 AFIQYGIVAG81 VQAMQDSGLE91 ITEENATRIG101 AAIGSGIGGL 111 GLIEENHTSL121 MNGGPRKISP131 FFVPSTIVNM141 VAGHLTIMYG151 LRGPSISIAT 161 AATSGVHNIG171 HAARIIAYGD181 ADVMVAGGAE191 KASTPLGVGG201 FGAARALSTR 211 NDNPQAASRP221 WDKERDGFVL231 GDGAGMLVLE241 EYEHAKKRGA251 KIYAELVGFG 261 MSSDAYHMTS271 PPENGAGAAL281 AMANALRDAG291 IEASQIGYVN301 AHGTSTPAGD 311 KAEAQAVKTI321 FGEAASRVLV331 SSTKSMTGHL341 LGAAGAVESI351 YSILALRDQA 361 VPPTINLDNP371 DEGCDLDFVP381 HEARQVSGME391 YTLCNSFGFG401 GTNGSLIFKK 411 I
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N3A or .N3A2 or .N3A3 or :3N3A;style chemicals stick;color identity;select .A:163 or .A:205 or .A:206 or .A:207 or .A:229 or .A:268 or .A:270 or .A:271 or .A:272 or .A:303 or .A:305 or .A:307 or .A:308 or .A:309 or .A:310 or .A:340 or .A:398 or .A:399 or .A:400; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: 3-({3-[(1S,4S,4aS,6S,7S,9S,9aR)-1,6-dimethyl-2-oxo-4-phenyldecahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoyl}amino)-2,4-dihydroxybenzoic acid | Ligand Info | |||||
Structure Description | Structure of E. coli FabF(C163Q) in complex with dihydrophenyl platensimycin | PDB:3G11 | ||||
Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [6] |
PDB Sequence |
KRRVVVTGLG
11 MLSPVGNTVE21 STWKALLAGQ31 SGISLIDHFD41 TSAYATKFAG51 LVKDFNCEDI 61 ISRKEQRKMD71 AFIQYGIVAG81 VQAMQDSGLE91 ITEENATRIG101 AAIGSGIGGL 111 GLIEENHTSL121 MNGGPRKISP131 FFVPSTIVNM141 VAGHLTIMYG151 LRGPSISIAT 161 AQTSGVHNIG171 HAARIIAYGD181 ADVMVAGGAE191 KASTPLGVGG201 FGAARALSTR 211 NDNPQAASRP221 WDKERDGFVL231 GDGAGMLVLE241 EYEHAKKRGA251 KIYAELVGFG 261 MSSDAYHMTS271 PPENGAGAAL281 AMANALRDAG291 IEASQIGYVN301 AHGTSTPAGD 311 KAEAQAVKTI321 FGEAASRVLV331 SSTKSMTGHL341 LGAAGAVESI351 YSILALRDQA 361 VPPTINLDNP371 DEGCDLDFVP381 HEARQVSGME391 YTLCNSFGFG401 GTNGSLIFKK 411 I
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P9C or .P9C2 or .P9C3 or :3P9C;style chemicals stick;color identity;select .A:163 or .A:205 or .A:206 or .A:207 or .A:229 or .A:268 or .A:270 or .A:271 or .A:272 or .A:303 or .A:305 or .A:307 or .A:308 or .A:309 or .A:310 or .A:340 or .A:398 or .A:399 or .A:400; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: Platencin | Ligand Info | |||||
Structure Description | Structure of E.coli FabF(C163A) in complex with Platencin | PDB:3HO2 | ||||
Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [5] |
PDB Sequence |
KRRVVVTGLG
11 MLSPVGNTVE21 STWKALLAGQ31 SGISLIDHFD41 TSAYATKFAG51 LVKDFNCEDI 61 ISRKEQRKMD71 AFIQYGIVAG81 VQAMQDSGLE91 ITEENATRIG101 AAIGSGIGGL 111 GLIEENHTSL121 MNGGPRKISP131 FFVPSTIVNM141 VAGHLTIMYG151 LRGPSISIAT 161 AATSGVHNIG171 HAARIIAYGD181 ADVMVAGGAE191 KASTPLGVGG201 FGAARALSTR 211 NDNPQAASRP221 WDKERDGFVL231 GDGAGMLVLE241 EYEHAKKRGA251 KIYAELVGFG 261 MSSDAYHMTS271 PPENGAGAAL281 AMANALRDAG291 IEASQIGYVN301 AHGTSTPAGD 311 KAEAQAVKTI321 FGEAASRVLV331 SSTKSMTGHL341 LGAAGAVESI351 YSILALRDQA 361 VPPTINLDNP371 DEGCDLDFVP381 HEARQVSGME391 YTLCNSFGFG401 GTNGSLIFKK 411 I
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N32 or .N322 or .N323 or :3N32;style chemicals stick;color identity;select .A:163 or .A:205 or .A:206 or .A:207 or .A:229 or .A:268 or .A:270 or .A:271 or .A:272 or .A:303 or .A:305 or .A:307 or .A:308 or .A:309 or .A:310 or .A:340 or .A:398 or .A:399 or .A:400; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: 3-({3-[(1S,4aS,6S,7S,9S,9aR)-1,6-dimethyl-2-oxodecahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoyl}amino)-2,4-dihydroxybenzoic acid | Ligand Info | |||||
Structure Description | Structure of E. coli FabF(C163Q) in complex with dihydroplatensimycin | PDB:3G0Y | ||||
Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [6] |
PDB Sequence |
KRRVVVTGLG
11 MLSPVGNTVE21 STWKALLAGQ31 SGISLIDHFD41 TSAYATKFAG51 LVKDFNCEDI 61 ISRKEQRKMD71 AFIQYGIVAG81 VQAMQDSGLE91 ITEENATRIG101 AAIGSGIGGL 111 GLIEENHTSL121 MNGGPRKISP131 FFVPSTIVNM141 VAGHLTIMYG151 LRGPSISIAT 161 AQTSGVHNIG171 HAARIIAYGD181 ADVMVAGGAE191 KASTPLGVGG201 FGAARALSTR 211 NDNPQAASRP221 WDKERDGFVL231 GDGAGMLVLE241 EYEHAKKRGA251 KIYAELVGFG 261 MSSDAYHMTS271 PPENGAGAAL281 AMANALRDAG291 IEASQIGYVN301 AHGTSTPAGD 311 KAEAQAVKTI321 FGEAASRVLV331 SSTKSMTGHL341 LGAAGAVESI351 YSILALRDQA 361 VPPTINLDNP371 DEGCDLDFVP381 HEARQVSGME391 YTLCNSFGFG401 GTNGSLIFKK 411 I
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P9A or .P9A2 or .P9A3 or :3P9A;style chemicals stick;color identity;select .A:163 or .A:205 or .A:206 or .A:207 or .A:229 or .A:268 or .A:270 or .A:271 or .A:272 or .A:303 or .A:305 or .A:307 or .A:308 or .A:309 or .A:310 or .A:340 or .A:398 or .A:399 or .A:400; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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References | Top | ||||
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REF 1 | Platensimycin is a selective FabF inhibitor with potent antibiotic properties. Nature. 2006 May 18;441(7091):358-61. | ||||
REF 2 | Structure and Mechanistic Analyses of the Gating Mechanism of Elongating Ketosynthases. doi:10.1021/acscatal.1c00745. | ||||
REF 3 | Gating mechanism of elongating Beta-ketoacyl-ACP synthases. Nat Commun. 2020 Apr 7;11(1):1727. | ||||
REF 4 | Structure of the complex between the antibiotic cerulenin and its target, beta-ketoacyl-acyl carrier protein synthase. J Biol Chem. 1999 Mar 5;274(10):6031-4. | ||||
REF 5 | Isolation, enzyme-bound structure and antibacterial activity of platencin A1 from Streptomyces platensis. Bioorg Med Chem Lett. 2009 Aug 15;19(16):4756-9. | ||||
REF 6 | Synthesis and biological evaluation of platensimycin analogs. Bioorg Med Chem Lett. 2009 Mar 15;19(6):1623-7. |
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