Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T66665 | Target Info | |||
| Target Name | Prostaglandin G/H synthase 2 (COX-2) | ||||
| Synonyms | Prostaglandin-endoperoxide synthase 2; Prostaglandin H2 synthase 2; PHS II; PGHS-2; PGH synthase 2; Cyclooxygenase-2; COX2; COX-2 | ||||
| Target Type | Successful Target | ||||
| Gene Name | PTGS2 | ||||
| Biochemical Class | Paired donor oxygen oxidoreductase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Polyacrylic acid | Ligand Info | |||
| Canonical SMILES | C=CC(=O)O | ||||
| InChI | 1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5) | ||||
| InChIKey | NIXOWILDQLNWCW-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 6581 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5F1A The Crystal Structure of Salicylate Bound to Human Cyclooxygenase-2 | ||||||
| Method | X-ray diffraction | Resolution | 2.38 Å | Mutation | No | [1] |
| PDB Sequence |
KNPCCSHPCQ
42 NRGVCMSVGF52 DQYKCDCTRT62 GFYGENCSTP72 EFLTRIKLFL82 KPTPNTVHYI 92 LTHFKGFWNV102 VNNIPFLRNA111 IMSYVLTSRS121 HLIDSPPTYN131 ADYGYKSWEA 141 FSNLSYYTRA151 LPPVPDDCPT161 PLGVKGKKQL171 PDSNEIVEKL181 LLRRKFIPDP 191 QGSNMMFAFF201 AQHFTHQFFK211 TDHKRGPAFT221 NGLGHGVDLN231 HIYGETLARQ 241 RKLRLFKDGK251 MKYQIIDGEM261 YPPTVKDTQA271 EMIYPPQVPE281 HLRFAVGQEV 291 FGLVPGLMMY301 ATIWLREHNR311 VCDVLKQEHP321 EWGDEQLFQT331 SRLILIGETI 341 KIVIEDYVQH351 LSGYHFKLKF361 DPELLFNKQF371 QYQNRIAAEF381 NTLYHWHPLL 391 PDTFQIHDQK401 YNYQQFIYNN411 SILLEHGITQ421 FVESFTRQIA431 GRVAGGRNVP 441 PAVQKVSQAS451 IDQSRQMKYQ461 SFNEYRKRFM471 LKPYESFEEL481 TGEKEMSAEL 491 EALYGDIDAV501 ELYPALLVEK511 PRPDAIFGET521 MVEVGAPFSL531 KGLMGNVICS 541 PAYWKPSTFG551 GEVGFQIINT561 ASIQSLICNN571 VKGCPFTSFS581 VPD |
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| PDB ID: 5F19 The Crystal Structure of Aspirin Acetylated Human Cyclooxygenase-2 | ||||||
| Method | X-ray diffraction | Resolution | 2.04 Å | Mutation | No | [1] |
| PDB Sequence |
KNPCCSHPCQ
42 NRGVCMSVGF52 DQYKCDCTRT62 GFYGENCSTP72 EFLTRIKLFL82 KPTPNTVHYI 92 LTHFKGFWNV102 VNNIPFLRNA111 IMSYVLTSRS121 HLIDSPPTYN131 ADYGYKSWEA 141 FSNLSYYTRA151 LPPVPDDCPT161 PLGVKGKKQL171 PDSNEIVEKL181 LLRRKFIPDP 191 QGSNMMFAFF201 AQHFTHQFFK211 TDHKRGPAFT221 NGLGHGVDLN231 HIYGETLARQ 241 RKLRLFKDGK251 MKYQIIDGEM261 YPPTVKDTQA271 EMIYPPQVPE281 HLRFAVGQEV 291 FGLVPGLMMY301 ATIWLREHNR311 VCDVLKQEHP321 EWGDEQLFQT331 SRLILIGETI 341 KIVIEDYVQH351 LSGYHFKLKF361 DPELLFNKQF371 QYQNRIAAEF381 NTLYHWHPLL 391 PDTFQIHDQK401 YNYQQFIYNN411 SILLEHGITQ421 FVESFTRQIA431 GRVAGGRNVP 441 PAVQKVSQAS451 IDQSRQMKYQ461 SFNEYRKRFM471 LKPYESFEEL481 TGEKEMSAEL 491 EALYGDIDAV501 ELYPALLVEK511 PRPDAIFGET521 MVEVGAPFLK532 GLMGNVICSP 542 AYWKPSTFGG552 EVGFQIINTA562 SIQSLICNNV572 KGCPFTSFSV582 P |
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| PDB ID: 5IKQ The Structure of Meclofenamic Acid Bound to Human Cyclooxygenase-2 | ||||||
| Method | X-ray diffraction | Resolution | 2.41 Å | Mutation | No | [2] |
| PDB Sequence |
NPCCSHPCQN
43 RGVCMSVGFD53 QYKCDCTRTG63 FYGENCSTPE73 FLTRIKLFLK83 PTPNTVHYIL 93 THFKGFWNVV103 NNIPFLRNAI112 MSYVLTSRSH122 LIDSPPTYNA132 DYGYKSWEAF 142 SNLSYYTRAL152 PPVPDDCPTP162 LGVKGKKQLP172 DSNEIVEKLL182 LRRKFIPDPQ 192 GSNMMFAFFA202 QHFTHQFFKT212 DHKRGPAFTN222 GLGHGVDLNH232 IYGETLARQR 242 KLRLFKDGKM252 KYQIIDGEMY262 PPTVKDTQAE272 MIYPPQVPEH282 LRFAVGQEVF 292 GLVPGLMMYA302 TIWLREHNRV312 CDVLKQEHPE322 WGDEQLFQTS332 RLILIGETIK 342 IVIEDYVQHL352 SGYHFKLKFD362 PELLFNKQFQ372 YQNRIAAEFN382 TLYHWHPLLP 392 DTFQIHDQKY402 NYQQFIYNNS412 ILLEHGITQF422 VESFTRQIAG432 RVAGGRNVPP 442 AVQKVSQASI452 DQSRQMKYQS462 FNEYRKRFML472 KPYESFEELT482 GEKEMSAELE 492 ALYGDIDAVE502 LYPALLVEKP512 RPDAIFGETM522 VEVGAPFSLK532 GLMGNVICSP 542 AYWKPSTFGG552 EVGFQIINTA562 SIQSLICNNV572 KGCPFTSFSV582 P |
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Crystal Structure of Aspirin-Acetylated Human Cyclooxygenase-2: Insight into the Formation of Products with Reversed Stereochemistry. Biochemistry. 2016 Mar 1;55(8):1226-38. | ||||
| REF 2 | Substrate-selective Inhibition of Cyclooxygeanse-2 by Fenamic Acid Derivatives Is Dependent on Peroxide Tone. J Biol Chem. 2016 Jul 15;291(29):15069-81. | ||||
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