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 | B-Octylglucoside | Ligand Info | |||
| Canonical SMILES | CCCCCCCCOC1C(C(C(C(O1)CO)O)O)O | ||||
| InChI | 1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14-/m1/s1 | ||||
| InChIKey | HEGSGKPQLMEBJL-RKQHYHRCSA-N | ||||
| PubChem Compound ID | 62852 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5IKR The Structure of Mefenamic Acid Bound to Human Cyclooxygenase-2 | ||||||
| Method | X-ray diffraction | Resolution | 2.34 Å | Mutation | No | [1] |
| 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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LEU82
2.603
LYS83
4.352
PRO84
2.353
THR85
2.116
ASN87
2.147
THR88
2.150
TYR91
2.552
ILE92
2.607
PHE96
2.323
TRP305
4.699
GLU308
2.257
ARG311
2.485
VAL312
4.856
GLU339
2.372
ILE343
3.950
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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 | [1] |
| 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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| PDB ID: 5IKV The Structure of Flufenamic Acid Bound to Human Cyclooxygenase-2 | ||||||
| Method | X-ray diffraction | Resolution | 2.51 Å | Mutation | No | [1] |
| 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 | 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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