Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T02562 | Target Info | |||
| Target Name | Prostaglandin E synthase (PTGES) | ||||
| Synonyms | p53-induced gene 12 protein; PIG12; PGES; PGE synthase; P53-induced apoptosis protein 12; Microsomal prostaglandin E synthase 1; Microsomal glutathione S-transferase 1-like 1; MPGES1; MPGES-1; MGST1L1; MGST1-L1 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | PTGES | ||||
| Biochemical Class | Intramolecular oxidoreductase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Cysteine Sulfenic Acid | Ligand Info | |||
| Canonical SMILES | C(C(C(=O)O)N)SO | ||||
| InChI | 1S/C3H7NO3S/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 | ||||
| InChIKey | FXIRVRPOOYSARH-REOHCLBHSA-N | ||||
| PubChem Compound ID | 165339 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5TL9 crystal structure of mPGES-1 bound to inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 1.20 Å | Mutation | No | [1] |
| PDB Sequence |
SLVMSSPALP
14 AFLLCSTLLV24 IKMYVVAIIT34 GQVRLRKKAF44 ANPEDALRHG54 GPQYRSDPDV 65 ERCLRAHRND75 METIYPFLFL85 GFVYSFLGPN95 PFVAWMHFLV105 FLVGRVAHTV 115 AYLGKLRAPI125 RSVTYTLAQL135 PCASMALQIL145 WEAARHL
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| PDB ID: 5K0I mpges1 bound to an inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | No | [2] |
| PDB Sequence |
SLVMSSPALP
14 AFLLCSTLLV24 IKMYVVAIIT34 GQVRLRKKAF44 ANPEDALRHG54 GPQYRSDPDV 65 ERCLRAHRND75 METIYPFLFL85 GFVYSFLGPN95 PFVAWMHFLV105 FLVGRVAHTV 115 AYLGKLRAPI125 RSVTYTLAQL135 PCASMALQIL145 WEAARHL
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| PDB ID: 6VL4 Crystal Structure of mPGES-1 bound to DG-031 | ||||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [3] |
| PDB Sequence |
SPALPAFLLC
19 STLLVIKMYV29 VAIITGQVRL39 RKKAFANPED49 ALRHGGPQYR60 SDPDVERCLR 70 AHRNDMETIY80 PFLFLGFVYS90 FLGPNPFVAW100 MHFLVFLVGR110 VAHTVAYLGK 120 LRAPIRSVTY130 TLAQLPCASM140 ALQILWEAAR150 HL
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| PDB ID: 4YL0 Crystal Structures of mPGES-1 Inhibitor Complexes | ||||||
| Method | X-ray diffraction | Resolution | 1.52 Å | Mutation | No | [4] |
| PDB Sequence |
SLVMSSPALP
14 AFLLCSTLLV24 IKMYVVAIIT34 GQVRLRKKAF44 ANPEDALRHG54 GPQYRSDPDV 65 ERCLRAHRND75 METIYPFLFL85 GFVYSFLGPN95 PFVAWMHFLV105 FLVGRVAHTV 115 AYLGKLRAPI125 RSVTYTLAQL135 PCASMALQIL145 WEAARHL
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Discovery and characterization of [(cyclopentyl)ethyl]benzoic acid inhibitors of microsomal prostaglandin E synthase-1. Bioorg Med Chem Lett. 2017 Mar 15;27(6):1478-1483. | ||||
| REF 2 | Characterization of 3,3-dimethyl substituted N-aryl piperidines as potent microsomal prostaglandin E synthase-1 inhibitors. Bioorg Med Chem Lett. 2016 Oct 1;26(19):4824-4828. | ||||
| REF 3 | Structure-based, multi-targeted drug discovery approach to eicosanoid inhibition: Dual inhibitors of mPGES-1 and 5-lipoxygenase activating protein (FLAP). Biochim Biophys Acta Gen Subj. 2021 Feb;1865(2):129800. | ||||
| REF 4 | Crystal Structures of mPGES-1 Inhibitor Complexes Form a Basis for the Rational Design of Potent Analgesic and Anti-Inflammatory Therapeutics. J Med Chem. 2015 Jun 11;58(11):4727-37. | ||||
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