Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T81443 | Target Info | |||
| Target Name | Toll-like receptor 4 (TLR4) | ||||
| Synonyms | TLR-4; HToll; CD284 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | TLR4 | ||||
| Biochemical Class | Toll-like receptor | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: ERITORAN | Ligand Info | |||||
| Structure Description | Crystal structure of the TV3 mutant F63W-MD-2-Eritoran complex | PDB:3ULA | ||||
| Method | X-ray diffraction | Resolution | 3.60 Å | Mutation | Yes | [1] |
| PDB Sequence |
EPCVEVVPNI
36 TYQCMELNFY46 KIPDNLPFST56 KNLDLSWNPL66 RHLGSYSFFS76 FPELQVLDLS 86 RCEIQTIEDG96 AYQSLSHLST106 LILTGNPIQS116 LALGAFSGLS126 SLQKLVAVET 136 NLASLENFPI146 GHLKTLKELN156 VAHNLIQSFK166 LPEYFSNLTN176 LEHLDLSSNK 186 IQSIYCTDLR196 VLHQMPLLNL206 SLDLSLNPMN216 FIQPGAFKEI226 RLKELALDTN 236 QLKSVPDGIF246 DRLTSLQKIW256 LHTNPWDCSC266 PRIDYLSRWL276 NKNSQKEQGS 286 AKCSGSGKPV296 RSIICP
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| Ligand Name: Myristic acid | Ligand Info | |||||
| Structure Description | Crystal structure of human TLR4 polymorphic variant D299G and T399I in complex with MD-2 and LPS | PDB:4G8A | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [2] |
| PDB Sequence |
EPCVEVVPNI
36 TYQCMELNFY46 KIPDNLPFST56 KNLDLSFNPL66 RHLGSYSFFS76 FPELQVLDLS 86 RCEIQTIEDG96 AYQSLSHLST106 LILTGNPIQS116 LALGAFSGLS126 SLQKLVAVET 136 NLASLENFPI146 GHLKTLKELN156 VAHNLIQSFK166 LPEYFSNLTN176 LEHLDLSSNK 186 IQSIYCTDLR196 VLHQMPLLNL206 SLDLSLNPMN216 FIQPGAFKEI226 RLHKLTLRNN 236 FDSLNVMKTC246 IQGLAGLEVH256 RLVLGEFRNE266 GNLEKFDKSA276 LEGLCNLTIE 286 EFRLAYLDYY296 LDGIIDLFNC306 LTNVSSFSLV316 SVTIERVKDF326 SYNFGWQHLE 336 LVNCKFGQFP346 TLKLKSLKRL356 TFTSNKGGNA366 FSEVDLPSLE376 FLDLSRNGLS 386 FKGCCSQSDF396 GTISLKYLDL406 SFNGVITMSS416 NFLGLEQLEH426 LDFQHSNLKQ 436 MSEFSVFLSL446 RNLIYLDISH456 THTRVAFNGI466 FNGLSSLEVL476 KMAGNSFQEN 486 FLPDIFTELR496 NLTFLDLSQC506 QLEQLSPTAF516 NSLSSLQVLN526 MSHNNFFSLD 536 TFPYKCLNSL546 QVLDYSLNHI556 MTSKKQELQH566 FPSSLAFLNL576 TQNDFACTCE 586 HQSFLQWIKD596 QRQLLVEVER606 MECATPSDKQ616 GMPVLSLNIT626 C |
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Beta-L-fucose | Ligand Info | |||||
| Structure Description | Crystal structure of the TV3 mutant V134L | PDB:3UL8 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [1] |
| PDB Sequence |
EPCVEVVPNI
36 TYQCMELNFY46 KIPDNLPFST56 KNLDLSFNPL66 RHLGSYSFFS76 FPELQVLDLS 86 RCEIQTIEDG96 AYQSLSHLST106 LILTGNPIQS116 LALGAFSGLS126 SLQKLVALET 136 NLASLENFPI146 GHLKTLKELN156 VAHNLIQSFK166 LPEYFSNLTN176 LEHLDLSSNK 186 IQSIYCTDLR196 VLHQMPLLNL206 SLDLSLNPMN216 FIQPGAFKEI226 RLKELALDTN 236 QLKSVPDGIF246 DRLTSLQKIW256 LHTNPWDCSC266 PRIDYLSRWL276 NKNSQKEQGS 286 AKCSGSGKPV296 RSIICPT
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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 .FUL or .FUL2 or .FUL3 or :3FUL;style chemicals stick;color identity;select .A:35 or .A:54; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-Deoxy-3-O-[(3r)-3-Hydroxytetradecanoyl]-2-{[(3r)-3-Hydroxytetradecanoyl]amino}-4-O-Phosphono-Beta-D-Glucopyranose | Ligand Info | |||||
| Structure Description | Crystal structure of human TLR4 polymorphic variant D299G and T399I in complex with MD-2 and LPS | PDB:4G8A | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [2] |
| PDB Sequence |
EPCVEVVPNI
36 TYQCMELNFY46 KIPDNLPFST56 KNLDLSFNPL66 RHLGSYSFFS76 FPELQVLDLS 86 RCEIQTIEDG96 AYQSLSHLST106 LILTGNPIQS116 LALGAFSGLS126 SLQKLVAVET 136 NLASLENFPI146 GHLKTLKELN156 VAHNLIQSFK166 LPEYFSNLTN176 LEHLDLSSNK 186 IQSIYCTDLR196 VLHQMPLLNL206 SLDLSLNPMN216 FIQPGAFKEI226 RLHKLTLRNN 236 FDSLNVMKTC246 IQGLAGLEVH256 RLVLGEFRNE266 GNLEKFDKSA276 LEGLCNLTIE 286 EFRLAYLDYY296 LDGIIDLFNC306 LTNVSSFSLV316 SVTIERVKDF326 SYNFGWQHLE 336 LVNCKFGQFP346 TLKLKSLKRL356 TFTSNKGGNA366 FSEVDLPSLE376 FLDLSRNGLS 386 FKGCCSQSDF396 GTISLKYLDL406 SFNGVITMSS416 NFLGLEQLEH426 LDFQHSNLKQ 436 MSEFSVFLSL446 RNLIYLDISH456 THTRVAFNGI466 FNGLSSLEVL476 KMAGNSFQEN 486 FLPDIFTELR496 NLTFLDLSQC506 QLEQLSPTAF516 NSLSSLQVLN526 MSHNNFFSLD 536 TFPYKCLNSL546 QVLDYSLNHI556 MTSKKQELQH566 FPSSLAFLNL576 TQNDFACTCE 586 HQSFLQWIKD596 QRQLLVEVER606 MECATPSDKQ616 GMPVLSLNIT626 C |
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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 .LP4 or .LP42 or .LP43 or :3LP4;style chemicals stick;color identity;select .A:264 or .A:296; 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-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid | Ligand Info | |||||
| Structure Description | Crystal structure of human TLR4 polymorphic variant D299G and T399I in complex with MD-2 and LPS | PDB:4G8A | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [2] |
| PDB Sequence |
EPCVEVVPNI
36 TYQCMELNFY46 KIPDNLPFST56 KNLDLSFNPL66 RHLGSYSFFS76 FPELQVLDLS 86 RCEIQTIEDG96 AYQSLSHLST106 LILTGNPIQS116 LALGAFSGLS126 SLQKLVAVET 136 NLASLENFPI146 GHLKTLKELN156 VAHNLIQSFK166 LPEYFSNLTN176 LEHLDLSSNK 186 IQSIYCTDLR196 VLHQMPLLNL206 SLDLSLNPMN216 FIQPGAFKEI226 RLHKLTLRNN 236 FDSLNVMKTC246 IQGLAGLEVH256 RLVLGEFRNE266 GNLEKFDKSA276 LEGLCNLTIE 286 EFRLAYLDYY296 LDGIIDLFNC306 LTNVSSFSLV316 SVTIERVKDF326 SYNFGWQHLE 336 LVNCKFGQFP346 TLKLKSLKRL356 TFTSNKGGNA366 FSEVDLPSLE376 FLDLSRNGLS 386 FKGCCSQSDF396 GTISLKYLDL406 SFNGVITMSS416 NFLGLEQLEH426 LDFQHSNLKQ 436 MSEFSVFLSL446 RNLIYLDISH456 THTRVAFNGI466 FNGLSSLEVL476 KMAGNSFQEN 486 FLPDIFTELR496 NLTFLDLSQC506 QLEQLSPTAF516 NSLSSLQVLN526 MSHNNFFSLD 536 TFPYKCLNSL546 QVLDYSLNHI556 MTSKKQELQH566 FPSSLAFLNL576 TQNDFACTCE 586 HQSFLQWIKD596 QRQLLVEVER606 MECATPSDKQ616 GMPVLSLNIT626 C |
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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 .KDO or .KDO2 or .KDO3 or :3KDO;style chemicals stick;color identity;select .A:296 or .A:341; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-Hydroxytetradecanoic acid | Ligand Info | |||||
| Structure Description | Crystal structure of the human TLR4-human MD-2-E.coli LPS Ra complex | PDB:3FXI | ||||
| Method | X-ray diffraction | Resolution | 3.10 Å | Mutation | No | [3] |
| PDB Sequence |
EPCVEVVPNI
36 TYQCMELNFY46 KIPDNLPFST56 KNLDLSFNPL66 RHLGSYSFFS76 FPELQVLDLS 86 RCEIQTIEDG96 AYQSLSHLST106 LILTGNPIQS116 LALGAFSGLS126 SLQKLVAVET 136 NLASLENFPI146 GHLKTLKELN156 VAHNLIQSFK166 LPEYFSNLTN176 LEHLDLSSNK 186 IQSIYCTDLR196 VLHQMPLLNL206 SLDLSLNPMN216 FIQPGAFKEI226 RLHKLTLRNN 236 FDSLNVMKTC246 IQGLAGLEVH256 RLVLGEFRNE266 GNLEKFDKSA276 LEGLCNLTIE 286 EFRLAYLDYY296 LDDIIDLFNC306 LTNVSSFSLV316 SVTIERVKDF326 SYNFGWQHLE 336 LVNCKFGQFP346 TLKLKSLKRL356 TFTSNKGGNA366 FSEVDLPSLE376 FLDLSRNGLS 386 FKGCCSQSDF396 GTTSLKYLDL406 SFNGVITMSS416 NFLGLEQLEH426 LDFQHSNLKQ 436 MSEFSVFLSL446 RNLIYLDISH456 THTRVAFNGI466 FNGLSSLEVL476 KMAGNSFQEN 486 FLPDIFTELR496 NLTFLDLSQC506 QLEQLSPTAF516 NSLSSLQVLN526 MSHNNFFSLD 536 TFPYKCLNSL546 QVLDYSLNHI556 MTSKKQELQH566 FPSSLAFLNL576 TQNDFACTCE 586 HQSFLQWIKD596 QRQLLVEVER606 MECATPSDKQ616 GMPVLSLNIT626 C |
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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 .FTT or .FTT2 or .FTT3 or :3FTT;style chemicals stick;color identity;select .A:264; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structure-based rational design of a Toll-like receptor 4 (TLR4) decoy receptor with high binding affinity for a target protein. PLoS One. 2012;7(2):e30929. | ||||
| REF 2 | Structural analyses of human Toll-like receptor 4 polymorphisms D299G and T399I. J Biol Chem. 2012 Nov 23;287(48):40611-7. | ||||
| REF 3 | The structural basis of lipopolysaccharide recognition by the TLR4-MD-2 complex. Nature. 2009 Apr 30;458(7242):1191-5. | ||||
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