Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T65116 | Target Info | |||
| Target Name | Ecto-5'-nucleotidase (CD73) | ||||
| Synonyms | NT5; CD73 antigen; 5'-nucleotidase; 5'-NT | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | NT5E | ||||
| Biochemical Class | Phosphoric monoester hydrolase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(4E)-4-[(4-methoxycarbonylphenyl)methoxyimino]-3-methyl-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid | Ligand Info | |||
| Canonical SMILES | CN1C(=NOCC2=CC=C(C=C2)C(=O)OC)C=CN(C1=O)C3C(C(C(O3)COP(=O)(CP(=O)(O)O)O)O)O | ||||
| InChI | 1S/C20H27N3O13P2/c1-22-15(21-34-9-12-3-5-13(6-4-12)19(26)33-2)7-8-23(20(22)27)18-17(25)16(24)14(36-18)10-35-38(31,32)11-37(28,29)30/h3-8,14,16-18,24-25H,9-11H2,1-2H3,(H,31,32)(H2,28,29,30)/b21-15+/t14-,16-,17-,18-/m1/s1 | ||||
| InChIKey | DUDOUSZQLIRFAY-WOXOIZPKSA-N | ||||
| PubChem Compound ID | 162639259 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 7QGL Human CD73 (ecto 5'-nucleotidase) in complex with MRS4602 (a 3-methyl-CMPCP derivative, compound 21 in paper) in the open state | ||||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | Yes | [1] |
| PDB Sequence |
WELTILHTND
36 VHSRLEQTSE46 DSSKCVDASR56 CMGGVARLFT66 KVQQIRRAEP76 NVLLLDAGDQ 86 YQGTIWFTVY96 KGAEVAHFMN106 ALRYDAMALG116 NHEFDNGVEG126 LIEPLLKEAK 136 FPILSANIKA146 KGPLASQISG156 LYLPYKVLPV166 GDEVVGIVGY176 TSKETPFLSN 186 PGTNLVFEDE196 ITALQPEVDK206 LKTLNVNKII216 ALGHSGFEMD226 KLIAQKVRGV 236 DVVVGGHSNT246 FLYTGNPPSK256 EVPAGKYPFI266 VTSDDGRKVP276 VVQAYAFGKY 286 LGYLKIEFDE296 RGNVISSHGN306 PILLDSSIPE316 DPSIKADINK326 WRIKLDDYST 336 QELGKTIVYL346 DGSSQSCRFR356 ECNMGNLICD366 AMINNNLRHT376 DEMFWNHVSM 386 CILNGGGIRS396 PIDERNDGTI406 TWENLAAVLP416 FGGTFDLVQL426 KGSTLKKAFE 436 HSVHRYGQST446 GEFLQVGGIH456 VVYDLSRKPG466 DRVVKLDVLC476 TSCRVPSYDP 486 LKMDEVYKVI496 LPNFLANGGD506 GFQMIKDELL516 RHDSGDQDIN526 VVSTYISKMK 536 VIYPAVEGRI546 KFS
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| PDB ID: 7QGO Human CD73 (ecto 5'-nucleotidase) in complex with MRS4602 (a 3-methyl-CMPCP derivative, compound 21 in paper) in the open state | ||||||
| Method | X-ray diffraction | Resolution | 2.21 Å | Mutation | Yes | [1] |
| PDB Sequence |
WELTILHTND
36 VHSRLEQTSE46 DSSKCVDASR56 CMGGVARLFT66 KVQQIRRAEP76 NVLLLDAGDQ 86 YQGTIWFTVY96 KGAEVAHFMN106 ALRYDAMALG116 NHEFDNGVEG126 LIEPLLKEAK 136 FPILSANIKA146 KGPLASQISG156 LYLPYKVLPV166 GDEVVGIVGY176 TSKETPFLSN 186 PGTNLVFEDE196 ITALQPEVDK206 LKTLNVNKII216 ALGHSGFEMD226 KLIAQKVRGV 236 DVVVGGHSNT246 FLYTGNPPSK256 EVPAGKYPFI266 VTSDDGRKVP276 VVQAYAFGKY 286 LGYLKIEFDE296 RGNVISSHGN306 PILLDSSIPE316 DPSIKADINK326 WRIKLDDYST 336 QELGKTIVYL346 DGSSQSCRFR356 ECNMGNLICD366 AMINNNLRHT376 DEMFWNHVSM 386 CILNGGGIRS396 PIDERNDGTI406 TWENLAAVLP416 FGGTFDLVQL426 KGSTLKKAFE 436 HSVHRYGQST446 GEFLQVGGIH456 VVYDLSRKPG466 DRVVKLDVLC476 TKCRVPSYDP 486 LKMDEVYKVI496 LPNFLANGGD506 GFQMIKDELL516 RHDSGDQDIN526 VVSTYISKMK 536 VIYPAVEGRI546 KFS
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ASP36
3.782
HIS38
3.323
ASP85
3.051
GLN88
3.030
PHE93
4.792
ASN117
2.714
HIS118
2.280
ASP121
2.511
ASN122
3.142
PHE183
4.328
LEU184
2.431
SER185
3.443
ASN186
3.539
HIS220
4.263
HIS243
2.330
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structure-Activity Relationship of 3-Methylcytidine-5'-Alpha,beta-methylenediphosphates as CD73 Inhibitors. J Med Chem. 2022 Feb 10;65(3):2409-2433. | ||||
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