Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T53588 | Target Info | |||
| Target Name | Bacterial NADH-dependent enoyl-ACP reductase (Bact fabI) | ||||
| Synonyms | Enoyl[acylcarrierprotein] reductase [NADH] FabI; ENR of Mycobacterium tuberculosis | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | Bact fabI | ||||
| Biochemical Class | Short-chain dehydrogenases reductase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Triclosan | Ligand Info | |||
| Canonical SMILES | C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl | ||||
| InChI | 1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H | ||||
| InChIKey | XEFQLINVKFYRCS-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 5564 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 1C14 CRYSTAL STRUCTURE OF E COLI ENOYL REDUCTASE-NAD+-TRICLOSAN COMPLEX | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [1] |
| PDB Sequence |
GFLSGKRILV
11 TGVASKLSIA21 YGIAQAMHRE31 GAELAFTYQN41 DKLKGRVEEF51 AAQLGSDIVL 61 QCDVAEDASI71 DTMFAELGKV81 WPKFDGFVHS91 IGFAPGDQLD101 GDYVNAVTRE 111 GFKIAHDISS121 YSFVAMAKAC131 RSMLNPGSAL141 LTLSYLGAER151 AIPNYNVMGL 161 AKASLEANVR171 YMANAMGPEG181 VRVNAISAGP191 IRTLAASGIK201 DFRKMLAHCE 211 AVTPIRRTVT221 IEDVGNSAAF231 LCSDLSAGIS241 GEVVHVDGGF251 SIAAMN |
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| PDB ID: 1QG6 CRYSTAL STRUCTURE OF E. COLI ENOYL ACYL CARRIER PROTEIN REDUCTASE IN COMPLEX WITH NAD AND TRICLOSAN | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [2] |
| PDB Sequence |
GFLSGKRILV
11 TGVASKLSIA21 YGIAQAMHRE31 GAELAFTYQN41 DKLKGRVEEF51 AAQLGSDIVL 61 QCDVAEDASI71 DTMFAELGKV81 WPKFDGFVHS91 IGFAPGDQLD101 GDYVNAVTRE 111 GFKIAHDISS121 YSFVAMAKAC131 RSMLNPGSAL141 LTLSYLGAER151 AIPNYNVMGL 161 AKASLEANVR171 YMANAMGPEG181 VRVNAISAGP191 IRTLAASGIK201 DFRKMLAHCE 211 AVTPIRRTVT221 IEDVGNSAAF231 LCSDLSAGIS241 GEVVHVDGGF251 SIAAMNE |
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| PDB ID: 1D8A E. COLI ENOYL REDUCTASE/NAD+/TRICLOSAN COMPLEX | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [3] |
| PDB Sequence |
GFLSGKRILV
11 TGVASKLSIA21 YGIAQAMHRE31 GAELAFTYQN41 DKLKGRVEEF51 AAQLGSDIVL 61 QCDVAEDASI71 DTMFAELGKV81 WPKFDGFVHS91 IGFAPGDQLD101 GDYVNAVTRE 111 GFKIAHDISS121 YSFVAMAKAC131 RSMLNPGSAL141 LTLSYLGAER151 AIPNYNVMGL 161 AKASLEANVR171 YMANAMGPEG181 VRVNAISAGP191 IRTLAASGIK201 DFRKMLAHCE 211 AVTPIRRTVT221 IEDVGNSAAF231 LCSDLSAGIS241 GEVVHVDGGF251 SIAAMNE |
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| PDB ID: 1QSG CRYSTAL STRUCTURE OF ENOYL REDUCTASE INHIBITION BY TRICLOSAN | ||||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [4] |
| PDB Sequence |
GFLSGKRILV
11 TGVASKLSIA21 YGIAQAMHRE31 GAELAFTYQN41 DKLKGRVEEF51 AAQLGSDIVL 61 QCDVAEDASI71 DTMFAELGKV81 WPKFDGFVHS91 IGFAPGDQLD101 GDYVNAVTRE 111 GFKIAHDISS121 YSFVAMAKAC131 RSMLNPGSAL141 LTLSYLGAER151 AIPNYNVMGL 161 AKASLEANVR171 YMANAMGPEG181 VRVNAISAGP191 IRTLAASGIK201 DFRKMLAHCE 211 AVTPIRRTVT221 IEDVGNSAAF231 LCSDLSAGIS241 GEVVHVDGGF251 SIAAMNEL |
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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 .TCL or .TCL2 or .TCL3 or :3TCL;style chemicals stick;color identity;select .A:92 or .A:93 or .A:94 or .A:95 or .A:100 or .A:146 or .A:156 or .A:159 or .A:163 or .A:191 or .A:192 or .A:194 or .A:196 or .A:197 or .A:200 or .A:203 or .A:206; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 3PJF Structure of ENR G93V mutant-NAD+-triclosan complex | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [5] |
| PDB Sequence |
GFLSGKRILV
11 TGVASKLSIA21 YGIAQAMHRE31 GAELAFTYQN41 DKLKGRVEEF51 AAQLGSDIVL 61 QCDVAEDASI71 DTMFAELGKV81 WPKFDGFVHS91 IVFAPGDQLD101 GDYVNAVTRE 111 GFKIAHDISS121 YSFVAMAKAC131 RSMLNPGSAL141 LTLSYLGAER151 AIPNYNVMGL 161 AKASLEANVR171 YMANAMGPEG181 VRVNAISAGP191 IRTKMLAHCE211 AVTPIRRTVT 221 IEDVGNSAAF231 LCSDLSAGIS241 GEVVHVDGGF251 SIAAMNE
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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 .TCL or .TCL2 or .TCL3 or :3TCL;style chemicals stick;color identity;select .A:93 or .A:94 or .A:95 or .A:100 or .A:146 or .A:156 or .A:159 or .A:163 or .A:191 or .A:205; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 3PJD Structure of ENR G93A mutant-NAD+-Triclosan complex | ||||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [5] |
| PDB Sequence |
GFLSGKRILV
11 TGVASKLSIA21 YGIAQAMHRE31 GAELAFTYQN41 DKLKGRVEEF51 AAQLGSDIVL 61 QCDVAEDASI71 DTMFAELGKV81 WPKFDGFVHS91 IAFAPGDQLD101 GDYVNAVTRE 111 GFKIAHDISS121 YSFVAMAKAC131 RSMLNPGSAL141 LTLSYLGAER151 AIPNYNVMGL 161 AKASLEANVR171 YMANAMGPEG181 VRVNAISAGP191 IRTLAASGIK201 DFRKMLAHCE 211 AVTPIRRTVT221 IEDVGNSAAF231 LCSDLSAGIS241 GEVVHVDGGF251 SIAAMNE |
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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 .TCL or .TCL2 or .TCL3 or :3TCL;style chemicals stick;color identity;select .A:93 or .A:94 or .A:95 or .A:100 or .A:146 or .A:156 or .A:159 or .A:163 or .A:191 or .A:194 or .A:196 or .A:197 or .A:200 or .A:203 or .A:206; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 3PJE Structure of ENR G93S mutant-NAD+-triclosan complex | ||||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [5] |
| PDB Sequence |
GFLSGKRILV
11 TGVASKLSIA21 YGIAQAMHRE31 GAELAFTYQN41 DKLKGRVEEF51 AAQLGSDIVL 61 QCDVAEDASI71 DTMFAELGKV81 WPKFDGFVHS91 ISFAPGDQLD101 GDYVNAVTRE 111 GFKIAHDISS121 YSFVAMAKAC131 RSMLNPGSAL141 LTLSYLGAER151 AIPNYNVMGL 161 AKASLEANVR171 YMANAMGPEG181 VRVNAISAGP191 IRTLAASGIK201 DFRKMLAHCE 211 AVTPIRRTVT221 IEDVGNSAAF231 LCSDLSAGIS241 GEVVHVDGGF251 SIAAMNE |
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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 .TCL or .TCL2 or .TCL3 or :3TCL;style chemicals stick;color identity;select .A:93 or .A:94 or .A:95 or .A:100 or .A:146 or .A:156 or .A:159 or .A:163 or .A:191 or .A:194 or .A:196 or .A:197 or .A:200 or .A:203; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Molecular basis for triclosan activity involves a flipping loop in the active site. Protein Sci. 1999 Nov;8(11):2529-32. | ||||
| REF 2 | Kinetic and structural characteristics of the inhibition of enoyl (acyl carrier protein) reductase by triclosan. Biochemistry. 1999 Sep 21;38(38):12514-25. | ||||
| REF 3 | Molecular basis of triclosan activity. Nature. 1999 Apr 1;398(6726):383-4. | ||||
| REF 4 | Structural basis and mechanism of enoyl reductase inhibition by triclosan. J Mol Biol. 1999 Jul 23;290(4):859-65. | ||||
| REF 5 | Structural basis of triclosan resistance. J Struct Biol. 2011 Apr;174(1):173-9. | ||||
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