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)-5-[(4E)-4-[(4-chlorophenyl)methoxyimino]-3-methyl-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid | Ligand Info | |||
| Canonical SMILES | CN1C(=NOCC2=CC=C(C=C2)Cl)C=CN(C1=O)C3C(C(C(O3)COP(=O)(CP(=O)(O)O)O)O)O | ||||
| InChI | 1S/C18H24ClN3O11P2/c1-21-14(20-31-8-11-2-4-12(19)5-3-11)6-7-22(18(21)25)17-16(24)15(23)13(33-17)9-32-35(29,30)10-34(26,27)28/h2-7,13,15-17,23-24H,8-10H2,1H3,(H,29,30)(H2,26,27,28)/b20-14+/t13-,15-,16-,17-/m1/s1 | ||||
| InChIKey | LIVNQTQAYASRSG-UEUWNTQGSA-N | ||||
| PubChem Compound ID | 162639258 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 7QGM Human CD73 (ecto 5'-nucleotidase) in complex with MRS4598 (a 3-methyl-CMPCP derivative, compound 16 in paper) in the open state | ||||||
| Method | X-ray diffraction | Resolution | 2.90 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 AMINNNLRHH383 VSMCILNGGG 393 IRSPIDERND403 GTITWENLAA413 VLPFGGTFDL423 VQLKGSTLKK433 AFEHSVHRYG 443 QSTGEFLQVG453 GIHVVYDLSR463 KPGDRVVKLD473 VLCTKCRVPS483 YDPLKMDEVY 493 KVILPNFLAN503 GGDGFQMIKD513 ELLRHDSGDQ523 DINVVSTYIS533 KMKVIYPAVE 543 GRIKFS
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HIS38
3.008
ASP85
1.925
GLN88
2.889
ASN117
2.476
HIS118
2.113
ASP121
2.198
ASN122
4.623
LEU184
2.404
SER185
2.484
ASN186
2.854
HIS220
3.817
HIS243
2.611
SER244
4.027
ASN245
2.988
ARG354
2.657
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| PDB ID: 7QGA Human CD73 (ecto 5'-nucleotidase) in complex with MRS4598 (a 3-methyl-CMPCP derivative, compound 16 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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| 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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