Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Riboflavin | Ligand Info | |||||
| Structure Description | Crystal structure of CD73 in complex with riboflavin in the open form | PDB:7PD9 | ||||
| Method | X-ray diffraction | Resolution | 1.39 Å | Mutation | Yes | [1] |
| PDB Sequence |
PWELTILHTN
35 DVHSRLEQTS45 EDSSKCVDAS55 RCMGGVARLF65 TKVQQIRRAE75 PNVLLLDAGD 85 QYQGTIWFTV95 YKGAEVAHFM105 NALRYDAMAL115 GNHEFDNGVE125 GLIEPLLKEA 135 KFPILSANIS145 ASGPLASQIS155 GLYLPYKVLP165 VGDEVVGIVG175 YTSKETPFLS 185 NPGTNLVFED195 EITALQPEVD205 KLKTLNVNKI215 IALGHSGFEM225 DKLIAQKVRG 235 VDVVVGGHSN245 TFLYTGNPPS255 KEVPAGKYPF265 IVTSDDGRKV275 PVVQAYAFGK 285 YLGYLKIEFD295 ERGNVISSHG305 NPILLDSSIP315 EDPSIKADIN325 KWRIKLDDYS 335 TQELGKTIVY345 LDGSSQSCRF355 RECNMGNLIC365 DAMINNNLRH375 ADEMFWNHVS 385 MCILNGGGIR395 SPIDERNDGT405 ITWENLAAVL415 PFGGTFDLVQ425 LKGSTLKKAF 435 EHSVHRYGQS445 TGEFLQVGGI455 HVVYDLSRKP465 GDRVVKLDVL475 CTSCRVPSYD 485 PLKMDEVYKV495 ILPNFLANGG505 DGFQMIKDEL515 LRHDSGDQDI525 NVVSTYISKM 535 KVIYPAVEGR545 IKFS
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| Ligand Name: Caffeine | Ligand Info | |||||
| Structure Description | Crystal structure of CD73 in complex with caffeine in the open form | PDB:7PBB | ||||
| Method | X-ray diffraction | Resolution | 1.47 Å | Mutation | Yes | [1] |
| PDB Sequence |
PWELTILHTN
35 DVHSRLEQTS45 EDSSKCVDAS55 RCMGGVARLF65 TKVQQIRRAE75 PNVLLLDAGD 85 QYQGTIWFTV95 YKGAEVAHFM105 NALRYDAMAL115 GNHEFDNGVE125 GLIEPLLKEA 135 KFPILSANIS145 ASGPLASQIS155 GLYLPYKVLP165 VGDEVVGIVG175 YTSKETPFLS 185 NPGTNLVFED195 EITALQPEVD205 KLKTLNVNKI215 IALGHSGFEM225 DKLIAQKVRG 235 VDVVVGGHSN245 TFLYTGNPPS255 KEVPAGKYPF265 IVTSDDGRKV275 PVVQAYAFGK 285 YLGYLKIEFD295 ERGNVISSHG305 NPILLDSSIP315 EDPSIKADIN325 KWRIKLDDYS 335 TQELGKTIVY345 LDGSSQSCRF355 RECNMGNLIC365 DAMINNNLRH375 ADEMFWNHVS 385 MCILNGGGIR395 SPIDERNDGT405 ITWENLAAVL415 PFGGTFDLVQ425 LKGSTLKKAF 435 EHSVHRYGQS445 TGEFLQVGGI455 HVVYDLSRKP465 GDRVVKLDVL475 CTSCRVPSYD 485 PLKMDEVYKV495 ILPNFLANGG505 DGFQMIKDEL515 LRHDSGDQDI525 NVVSTYISKM 535 KVIYPAVEGR545 IKFS
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| Ligand Name: Adenosine | Ligand Info | |||||
| Structure Description | Human ecto-5'-nucleotidase (CD73): crystal form II (open) in complex with adenosine | PDB:4H2G | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | Yes | [2] |
| PDB Sequence |
PWELTILHTN
35 DVHSRLEQTS45 EDSSKCVDAS55 RCMGGVARLF65 TKVQQIRRAE75 PNVLLLDAGD 85 QYQGTIWFTV95 YKGAEVAHFM105 NALRYDAMAL115 GNHEFDNGVE125 GLIEPLLKEA 135 KFPILSANIK145 AKGPLASQIS155 GLYLPYKVLP165 VGDEVVGIVG175 YTSKETPFLS 185 NPGTNLVFED195 EITALQPEVD205 KLKTLNVNKI215 IALGHSGFEM225 DKLIAQKVRG 235 VDVVVGGHSN245 TFLYTGNPPS255 KEVPAGKYPF265 IVTSDDGRKV275 PVVQAYAFGK 285 YLGYLKIEFD295 ERGNVISSHG305 NPILLDSSIP315 EDPSIKADIN325 KWRIKLDDYS 335 TQELGKTIVY345 LDGSSQSCRF355 RECNMGNLIC365 DAMINNNLRH375 ADEMFWNHVS 385 MCILNGGGIR395 SPIDERNDGT405 ITWENLAAVL415 PFGGTFDLVQ425 LKGSTLKKAF 435 EHSVHRYGQS445 TGEFLQVGGI455 HVVYDLSRKP465 GDRVVKLDVL475 CTACAVPSYD 485 PLKMDEVYKV495 ILPNFLANGG505 DGFQMIKDEL515 LRHDSGDQDI525 NVVSTYISKM 535 KVIYPAVEGR545 IKFS
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ADN or .ADN2 or .ADN3 or :3ADN;style chemicals stick;color identity;select .A:354 or .A:390 or .A:392 or .A:393 or .A:395 or .A:417 or .A:447 or .A:448 or .A:500 or .A:506; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Adenosine monophosphate | Ligand Info | |||||
| Structure Description | Crystal structure of CD73 in complex with AMP in the open form | PDB:7P9N | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | Yes | [1] |
| PDB Sequence |
PWELTILHTN
35 DVHSRLEQTS45 EDSSKCVDAS55 RCMGGVARLF65 TKVQQIRRAE75 PNVLLLDAGD 85 QYQGTIWFTV95 YKGAEVAHFM105 NALRYDAMAL115 GNHEFDNGVE125 GLIEPLLKEA 135 KFPILSANIS145 ASGPLASQIS155 GLYLPYKVLP165 VGDEVVGIVG175 YTSKETPFLS 185 NPGTNLVFED195 EITALQPEVD205 KLKTLNVNKI215 IALGHSGFEM225 DKLIAQKVRG 235 VDVVVGGHSN245 TFLYTGNPPS255 KEVPAGKYPF265 IVTSDDGRKV275 PVVQAYAFGK 285 YLGYLKIEFD295 ERGNVISSHG305 NPILLDSSIP315 EDPSIKADIN325 KWRIKLDDYS 335 TQELGKTIVY345 LDGSSQSCRF355 RECNMGNLIC365 DAMINNNLRH375 ADEMFWNHVS 385 MCILNGGGIR395 SPIDERNDGT405 ITWENLAAVL415 PFGGTFDLVQ425 LKGSTLKKAF 435 EHSVHRYGQS445 TGEFLQVGGI455 HVVYDLSRKP465 GDRVVKLDVL475 CTSCRVPSYD 485 PLKMDEVYKV495 ILPNFLANGG505 DGFQMIKDEL515 LRHDSGDQDI525 NVVSTYISKM 535 KVIYPAVEGR545 IKFS
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AMP or .AMP2 or .AMP3 or :3AMP;style chemicals stick;color identity;select .A:354 or .A:390 or .A:392 or .A:393 or .A:395 or .A:417 or .A:445 or .A:446 or .A:447 or .A:448 or .A:500 or .A:506; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: AB680 | Ligand Info | |||||
| Structure Description | Human Ecto-5'-nucleotidase (CD73) in complex with AOPCP derivative AB680 (compound 55 in publication) in the closed form (crystal form III) | PDB:6Z9D | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [3] |
| 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 AMINNNLHVS385 MCILNGGGIR 395 SPIDERNDGT405 ITWENLAAVL415 PFGGTFDLVQ425 LKGSTLKKAF435 EHSVHRYGQS 445 TGEFLQVGGI455 HVVYDLSRKP465 GDRVVKLDVL475 CTKCRVPSYD485 PLKMDEVYKV 495 ILPNFLANGG505 DGFQMIKDEL515 LRHDSGDQDI525 NVVSTYISKM535 KVIYPAVEGR 545 IKFS
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QDH or .QDH2 or .QDH3 or :3QDH;style chemicals stick;color identity;select .A:36 or .A:38 or .A:85 or .A:88 or .A:117 or .A:118 or .A:121 or .A:184 or .A:185 or .A:186 or .A:220 or .A:243 or .A:245 or .A:354 or .A:390 or .A:392 or .A:393 or .A:395 or .A:417 or .A:419 or .A:445 or .A:446 or .A:447 or .A:448 or .A:498 or .A:499 or .A:500 or .A:506; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ASP36
4.115
HIS38
2.993
ASP85
2.834
GLN88
3.540
ASN117
2.855
HIS118
2.614
ASP121
3.247
LEU184
3.206
SER185
4.784
ASN186
3.320
HIS220
3.964
HIS243
3.094
ASN245
3.131
ARG354
2.933
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| Ligand Name: Baicalin | Ligand Info | |||||
| Structure Description | Human ecto-5'-nucleotidase (CD73): crystal form II (open) in complex with Baicalin | PDB:4H2B | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [2] |
| PDB Sequence |
PWELTILHTN
35 DVHSRLEQTS45 EDSSKCVDAS55 RCMGGVARLF65 TKVQQIRRAE75 PNVLLLDAGD 85 QYQGTIWFTV95 YKGAEVAHFM105 NALRYDAMAL115 GNHEFDNGVE125 GLIEPLLKEA 135 KFPILSANIS145 ASGPLASQIS155 GLYLPYKVLP165 VGDEVVGIVG175 YTSKETPFLS 185 NPGTNLVFED195 EITALQPEVD205 KLKTLNVNKI215 IALGHSGFEM225 DKLIAQKVRG 235 VDVVVGGHSN245 TFLYTGNPPS255 KEVPAGKYPF265 IVTSDDGRKV275 PVVQAYAFGK 285 YLGYLKIEFD295 ERGNVISSHG305 NPILLDSSIP315 EDPSIKADIN325 KWRIKLDDYS 335 TQELGKTIVY345 LDGSSQSCRF355 RECNMGNLIC365 DAMINNNLRH375 ADEMFWNHVS 385 MCILNGGGIR395 SPIDERNDGT405 ITWENLAAVL415 PFGGTFDLVQ425 LKGSTLKKAF 435 EHSVHRYGQS445 TGEFLQVGGI455 HVVYDLSRKP465 GDRVVKLDVL475 CTSCRVPSYD 485 PLKMDEVYKV495 ILPNFLANGG505 DGFQMIKDEL515 LRHDSGDQDI525 NVVSTYISKM 535 KVIYPAVEGR545 IKFS
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0XE or .0XE2 or .0XE3 or :30XE;style chemicals stick;color identity;select .A:47 or .A:49 or .A:354 or .A:390 or .A:392 or .A:393 or .A:395 or .A:417 or .A:445 or .A:446 or .A:447 or .A:448 or .A:500 or .A:506; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Uridine-5'-Monophosphate | Ligand Info | |||||
| Structure Description | Crystal structure of CD73 in complex with UMP in the open form | PDB:7PB5 | ||||
| Method | X-ray diffraction | Resolution | 1.28 Å | Mutation | Yes | [1] |
| PDB Sequence |
PWELTILHTN
35 DVHSRLEQTS45 EDSSKCVDAS55 RCMGGVARLF65 TKVQQIRRAE75 PNVLLLDAGD 85 QYQGTIWFTV95 YKGAEVAHFM105 NALRYDAMAL115 GNHEFDNGVE125 GLIEPLLKEA 135 KFPILSANIS145 ASGPLASQIS155 GLYLPYKVLP165 VGDEVVGIVG175 YTSKETPFLS 185 NPGTNLVFED195 EITALQPEVD205 KLKTLNVNKI215 IALGHSGFEM225 DKLIAQKVRG 235 VDVVVGGHSN245 TFLYTGNPPS255 KEVPAGKYPF265 IVTSDDGRKV275 PVVQAYAFGK 285 YLGYLKIEFD295 ERGNVISSHG305 NPILLDSSIP315 EDPSIKADIN325 KWRIKLDDYS 335 TQELGKTIVY345 LDGSSQSCRF355 RECNMGNLIC365 DAMINNNLRH375 ADEMFWNHVS 385 MCILNGGGIR395 SPIDERNDGT405 ITWENLAAVL415 PFGGTFDLVQ425 LKGSTLKKAF 435 EHSVHRYGQS445 TGEFLQVGGI455 HVVYDLSRKP465 GDRVVKLDVL475 CTSCRVPSYD 485 PLKMDEVYKV495 ILPNFLANGG505 DGFQMIKDEL515 LRHDSGDQDI525 NVVSTYISKM 535 KVIYPAVEGR545 IKFS
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .U or .U2 or .U3 or :3U;style chemicals stick;color identity;select .A:354 or .A:390 or .A:392 or .A:393 or .A:395 or .A:417 or .A:447 or .A:448 or .A:500 or .A:506; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-Iodouracil | Ligand Info | |||||
| Structure Description | Crystal structure of CD73 in complex with 5-iodouracil in the open form | PDB:7PCP | ||||
| Method | X-ray diffraction | Resolution | 1.38 Å | Mutation | Yes | [1] |
| PDB Sequence |
PWELTILHTN
35 DVHSRLEQTS45 EDSSKCVDAS55 RCMGGVARLF65 TKVQQIRRAE75 PNVLLLDAGD 85 QYQGTIWFTV95 YKGAEVAHFM105 NALRYDAMAL115 GNHEFDNGVE125 GLIEPLLKEA 135 KFPILSANIS145 ASGPLASQIS155 GLYLPYKVLP165 VGDEVVGIVG175 YTSKETPFLS 185 NPGTNLVFED195 EITALQPEVD205 KLKTLNVNKI215 IALGHSGFEM225 DKLIAQKVRG 235 VDVVVGGHSN245 TFLYTGNPPS255 KEVPAGKYPF265 IVTSDDGRKV275 PVVQAYAFGK 285 YLGYLKIEFD295 ERGNVISSHG305 NPILLDSSIP315 EDPSIKADIN325 KWRIKLDDYS 335 TQELGKTIVY345 LDGSSQSCRF355 RECNMGNLIC365 DAMINNNLRH375 ADEMFWNHVS 385 MCILNGGGIR395 SPIDERNDGT405 ITWENLAAVL415 PFGGTFDLVQ425 LKGSTLKKAF 435 EHSVHRYGQS445 TGEFLQVGGI455 HVVYDLSRKP465 GDRVVKLDVL475 CTSCRVPSYD 485 PLKMDEVYKV495 ILPNFLANGG505 DGFQMIKDEL515 LRHDSGDQDI525 NVVSTYISKM 535 KVIYPAVEGR545 IKFS
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IUR or .IUR2 or .IUR3 or :3IUR;style chemicals stick;color identity;select .A:390 or .A:392 or .A:393 or .A:395 or .A:417 or .A:500 or .A:506; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Guanosine-5'-Monophosphate | Ligand Info | |||||
| Structure Description | Crystal structure of CD73 in complex with GMP in the open form | PDB:7P9R | ||||
| Method | X-ray diffraction | Resolution | 1.41 Å | Mutation | Yes | [1] |
| PDB Sequence |
PWELTILHTN
35 DVHSRLEQTS45 EDSSKCVDAS55 RCMGGVARLF65 TKVQQIRRAE75 PNVLLLDAGD 85 QYQGTIWFTV95 YKGAEVAHFM105 NALRYDAMAL115 GNHEFDNGVE125 GLIEPLLKEA 135 KFPILSANIS145 ASGPLASQIS155 GLYLPYKVLP165 VGDEVVGIVG175 YTSKETPFLS 185 NPGTNLVFED195 EITALQPEVD205 KLKTLNVNKI215 IALGHSGFEM225 DKLIAQKVRG 235 VDVVVGGHSN245 TFLYTGNPPS255 KEVPAGKYPF265 IVTSDDGRKV275 PVVQAYAFGK 285 YLGYLKIEFD295 ERGNVISSHG305 NPILLDSSIP315 EDPSIKADIN325 KWRIKLDDYS 335 TQELGKTIVY345 LDGSSQSCRF355 RECNMGNLIC365 DAMINNNLRH375 ADEMFWNHVS 385 MCILNGGGIR395 SPIDERNDGT405 ITWENLAAVL415 PFGGTFDLVQ425 LKGSTLKKAF 435 EHSVHRYGQS445 TGEFLQVGGI455 HVVYDLSRKP465 GDRVVKLDVL475 CTSCRVPSYD 485 PLKMDEVYKV495 ILPNFLANGG505 DGFQMIKDEL515 LRHDSGDQDI525 NVVSTYISKM 535 KVIYPAVEGR545 IKFS
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .G or .G2 or .G3 or :3G;style chemicals stick;color identity;select .A:354 or .A:390 or .A:392 or .A:393 or .A:395 or .A:417 or .A:445 or .A:447 or .A:448 or .A:498 or .A:500 or .A:506; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Inosinic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of CD73 in complex with IMP in the open form | PDB:7PBA | ||||
| Method | X-ray diffraction | Resolution | 1.42 Å | Mutation | Yes | [1] |
| PDB Sequence |
PWELTILHTN
35 DVHSRLEQTS45 EDSSKCVDAS55 RCMGGVARLF65 TKVQQIRRAE75 PNVLLLDAGD 85 QYQGTIWFTV95 YKGAEVAHFM105 NALRYDAMAL115 GNHEFDNGVE125 GLIEPLLKEA 135 KFPILSANIS145 ASGPLASQIS155 GLYLPYKVLP165 VGDEVVGIVG175 YTSKETPFLS 185 NPGTNLVFED195 EITALQPEVD205 KLKTLNVNKI215 IALGHSGFEM225 DKLIAQKVRG 235 VDVVVGGHSN245 TFLYTGNPPS255 KEVPAGKYPF265 IVTSDDGRKV275 PVVQAYAFGK 285 YLGYLKIEFD295 ERGNVISSHG305 NPILLDSSIP315 EDPSIKADIN325 KWRIKLDDYS 335 TQELGKTIVY345 LDGSSQSCRF355 RECNMGNLIC365 DAMINNNLRH375 ADEMFWNHVS 385 MCILNGGGIR395 SPIDERNDGT405 ITWENLAAVL415 PFGGTFDLVQ425 LKGSTLKKAF 435 EHSVHRYGQS445 TGEFLQVGGI455 HVVYDLSRKP465 GDRVVKLDVL475 CTSCRVPSYD 485 PLKMDEVYKV495 ILPNFLANGG505 DGFQMIKDEL515 LRHDSGDQDI525 NVVSTYISKM 535 KVIYPAVEGR545 IKFS
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IMP or .IMP2 or .IMP3 or :3IMP;style chemicals stick;color identity;select .A:354 or .A:390 or .A:392 or .A:393 or .A:395 or .A:417 or .A:445 or .A:446 or .A:447 or .A:448 or .A:500 or .A:506; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Cytidine-5'-Monophosphate | Ligand Info | |||||
| Structure Description | Crystal structure of CD73 in complex with CMP in the open form | PDB:7PA4 | ||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | Yes | [1] |
| PDB Sequence |
PWELTILHTN
35 DVHSRLEQTS45 EDSSKCVDAS55 RCMGGVARLF65 TKVQQIRRAE75 PNVLLLDAGD 85 QYQGTIWFTV95 YKGAEVAHFM105 NALRYDAMAL115 GNHEFDNGVE125 GLIEPLLKEA 135 KFPILSANIS145 ASGPLASQIS155 GLYLPYKVLP165 VGDEVVGIVG175 YTSKETPFLS 185 NPGTNLVFED195 EITALQPEVD205 KLKTLNVNKI215 IALGHSGFEM225 DKLIAQKVRG 235 VDVVVGGHSN245 TFLYTGNPPS255 KEVPAGKYPF265 IVTSDDGRKV275 PVVQAYAFGK 285 YLGYLKIEFD295 ERGNVISSHG305 NPILLDSSIP315 EDPSIKADIN325 KWRIKLDDYS 335 TQELGKTIVY345 LDGSSQSCRF355 RECNMGNLIC365 DAMINNNLRH375 ADEMFWNHVS 385 MCILNGGGIR395 SPIDERNDGT405 ITWENLAAVL415 PFGGTFDLVQ425 LKGSTLKKAF 435 EHSVHRYGQS445 TGEFLQVGGI455 HVVYDLSRKP465 GDRVVKLDVL475 CTSCRVPSYD 485 PLKMDEVYKV495 ILPNFLANGG505 DGFQMIKDEL515 LRHDSGDQDI525 NVVSTYISKM 535 KVIYPAVEGR545 IKFS
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C or .C2 or .C3 or :3C;style chemicals stick;color identity;select .A:354 or .A:390 or .A:392 or .A:393 or .A:395 or .A:417 or .A:445 or .A:447 or .A:448 or .A:500 or .A:506; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: alphabeta-methyleneADP | Ligand Info | |||||
| Structure Description | Human CD73 (ecto 5'-nucleotidase) in complex with AMPCP in the open state | PDB:6TVG | ||||
| Method | X-ray diffraction | Resolution | 1.48 Å | Mutation | No | [4] |
| PDB Sequence |
PWELTILHTN
35 DVHSRLEQTS45 EDSSKCVDAS55 RCMGGVARLF65 TKVQQIRRAE75 PNVLLLDAGD 85 QYQGTIWFTV95 YKGAEVAHFM105 NALRYDAMAL115 GNHEFDNGVE125 GLIEPLLKEA 135 KFPILSANIS145 ASGPLASQIS155 GLYLPYKVLP165 VGDEVVGIVG175 YTSKETPFLS 185 NPGTNLVFED195 EITALQPEVD205 KLKTLNVNKI215 IALGHSGFEM225 DKLIAQKVRG 235 VDVVVGGHSN245 TFLYTGNPPS255 KEVPAGKYPF265 IVTSDDGRKV275 PVVQAYAFGK 285 YLGYLKIEFD295 ERGNVISSHG305 NPILLDSSIP315 EDPSIKADIN325 KWRIKLDDYS 335 TQELGKTIVY345 LDGSSQSCRF355 RECNMGNLIC365 DAMINNNLRH375 ADEMFWNHVS 385 MCILNGGGIR395 SPIDERNDGT405 ITWENLAAVL415 PFGGTFDLVQ425 LKGSTLKKAF 435 EHSVHRYGQS445 TGEFLQVGGI455 HVVYDLSRKP465 GDRVVKLDVL475 CTSCRVPSYD 485 PLKMDEVYKV495 ILPNFLANGG505 DGFQMIKDEL515 LRHDSGDQDI525 NVVSTYISKM 535 KVIYPAVEGR545 IKFS
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AP2 or .AP22 or .AP23 or :3AP2;style chemicals stick;color identity;select .A:47 or .A:354 or .A:390 or .A:392 or .A:393 or .A:395 or .A:417 or .A:445 or .A:447 or .A:448 or .A:498 or .A:500 or .A:506; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2'-Deoxycytidine-5'-Monophosphate | Ligand Info | |||||
| Structure Description | Crystal structure of CD73 in complex with dCMP in the open form | PDB:7P9T | ||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | Yes | [1] |
| PDB Sequence |
PWELTILHTN
35 DVHSRLEQTS45 EDSSKCVDAS55 RCMGGVARLF65 TKVQQIRRAE75 PNVLLLDAGD 85 QYQGTIWFTV95 YKGAEVAHFM105 NALRYDAMAL115 GNHEFDNGVE125 GLIEPLLKEA 135 KFPILSANIS145 ASGPLASQIS155 GLYLPYKVLP165 VGDEVVGIVG175 YTSKETPFLS 185 NPGTNLVFED195 EITALQPEVD205 KLKTLNVNKI215 IALGHSGFEM225 DKLIAQKVRG 235 VDVVVGGHSN245 TFLYTGNPPS255 KEVPAGKYPF265 IVTSDDGRKV275 PVVQAYAFGK 285 YLGYLKIEFD295 ERGNVISSHG305 NPILLDSSIP315 EDPSIKADIN325 KWRIKLDDYS 335 TQELGKTIVY345 LDGSSQSCRF355 RECNMGNLIC365 DAMINNNLRH375 ADEMFWNHVS 385 MCILNGGGIR395 SPIDERNDGT405 ITWENLAAVL415 PFGGTFDLVQ425 LKGSTLKKAF 435 EHSVHRYGQS445 TGEFLQVGGI455 HVVYDLSRKP465 GDRVVKLDVL475 CTSCRVPSYD 485 PLKMDEVYKV495 ILPNFLANGG505 DGFQMIKDEL515 LRHDSGDQDI525 NVVSTYISKM 535 KVIYPAVEGR545 IKFS
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DCM or .DCM2 or .DCM3 or :3DCM;style chemicals stick;color identity;select .A:354 or .A:390 or .A:392 or .A:393 or .A:395 or .A:417 or .A:447 or .A:448 or .A:500 or .A:506; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: alphabeta-methyleneADP | Ligand Info | |||||
| Structure Description | Human ecto-5'-nucleotidase (CD73): crystal form III (closed) in complex with AMPCP | PDB:4H2I | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [2] |
| PDB Sequence |
MWELTILHTN
35 DVHSRLEQTS45 EDSSKCVDAS55 RCMGGVARLF65 TKVQQIRRAE75 PNVLLLDAGD 85 QYQGTIWFTV95 YKGAEVAHFM105 NALRYDAMAL115 GNHEFDNGVE125 GLIEPLLKEA 135 KFPILSANIK145 AKGPLASQIS155 GLYLPYKVLP165 VGDEVVGIVG175 YTSKETPFLS 185 NPGTNLVFED195 EITALQPEVD205 KLKTLNVNKI215 IALGHSGFEM225 DKLIAQKVRG 235 VDVVVGGHSN245 TFLYTGNPPS255 KEVPAGKYPF265 IVTSDDGRKV275 PVVQAYAFGK 285 YLGYLKIEFD295 ERGNVISSHG305 NPILLDSSIP315 EDPSIKADIN325 KWRIKLDDYS 335 TQELGKTIVY345 LDGSSQSCRF355 RECNMGNLIC365 DAMINNNLRH375 ADEMFWNHVS 385 MCILNGGGIR395 SPIDERNDGT405 ITWENLAAVL415 PFGGTFDLVQ425 LKGSTLKKAF 435 EHSVHRYGQS445 TGEFLQVGGI455 HVVYDLSRKP465 GDRVVKLDVL475 CTKCRVPSYD 485 PLKMDEVYKV495 ILPNFLANGG505 DGFQMIKDEL515 LRHDSGDQDI525 NVVSTYISKM 535 KVIYPAVEGR545 IKFS
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A12 or .A122 or .A123 or :3A12;style chemicals stick;color identity;select .A:36 or .A:38 or .A:85 or .A:117 or .A:118 or .A:184 or .A:220 or .A:243 or .A:244 or .A:245 or .A:354 or .A:390 or .A:392 or .A:393 or .A:395 or .A:417 or .A:445 or .A:446 or .A:447 or .A:448 or .A:500 or .A:506; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP36
3.786
HIS38
3.052
ASP85
2.836
ASN117
2.580
HIS118
2.602
LEU184
3.902
HIS220
4.211
HIS243
3.030
SER244
4.918
ASN245
3.048
ARG354
2.857
|
|||||
| Ligand Name: [[(2~{R},3~{S},4~{R},5~{R})-5-[6-chloranyl-4-[[(1~{S})-1-(4-fluorophenyl)ethyl]amino]pyrazolo[3,4-b]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid | Ligand Info | |||||
| Structure Description | Human Ecto-5'-nucleotidase (CD73) in complex with A1618 (compound 1b in publication) in the closed state in crystal form III | PDB:6XUQ | ||||
| Method | X-ray diffraction | Resolution | 1.97 Å | Mutation | No | [5] |
| 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 AMINNNLHVS385 MCILNGGGIR 395 SPIDERNDGT405 ITWENLAAVL415 PFGGTFDLVQ425 LKGSTLKKAF435 EHSVHRYGQS 445 TGEFLQVGGI455 HVVYDLSRKP465 GDRVVKLDVL475 CTKCRVPSYD485 PLKMDEVYKV 495 ILPNFLANGG505 DGFQMIKDEL515 LRHDSGDQDI525 NVVSTYISKM535 KVIYPAVEGR 545 IKFS
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .O1T or .O1T2 or .O1T3 or :3O1T;style chemicals stick;color identity;select .A:36 or .A:38 or .A:85 or .A:88 or .A:117 or .A:118 or .A:121 or .A:122 or .A:184 or .A:185 or .A:186 or .A:220 or .A:243 or .A:245 or .A:354 or .A:390 or .A:392 or .A:393 or .A:395 or .A:416 or .A:417 or .A:418 or .A:445 or .A:446 or .A:447 or .A:448 or .A:498 or .A:500 or .A:506; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP36
4.116
HIS38
3.034
ASP85
2.784
GLN88
3.386
ASN117
2.996
HIS118
2.694
ASP121
3.261
ASN122
4.798
LEU184
3.025
SER185
3.860
ASN186
3.455
HIS220
4.145
HIS243
3.190
ASN245
3.271
ARG354
2.936
|
|||||
| 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 | |||||
| Structure Description | Human CD73 (ecto 5'-nucleotidase) in complex with MRS4602 (a 3-methyl-CMPCP derivative, compound 21 in paper) in the open state | PDB:7QGL | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | Yes | [6] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BW0 or .BW02 or .BW03 or :3BW0;style chemicals stick;color identity;select .A:47 or .A:49 or .A:50 or .A:52 or .A:354 or .A:390 or .A:392 or .A:393 or .A:395 or .A:416 or .A:417 or .A:418 or .A:445 or .A:447 or .A:448 or .A:500 or .A:506; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| 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 | |||||
| Structure Description | Human CD73 (ecto 5'-nucleotidase) in complex with MRS4598 (a 3-methyl-CMPCP derivative, compound 16 in paper) in the open state | PDB:7QGA | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | Yes | [6] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BOI or .BOI2 or .BOI3 or :3BOI;style chemicals stick;color identity;select .A:47 or .A:49 or .A:50 or .A:354 or .A:390 or .A:392 or .A:393 or .A:395 or .A:416 or .A:417 or .A:418 or .A:445 or .A:447 or .A:448 or .A:500 or .A:506; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 4-Nitrocatechol | Ligand Info | |||||
| Structure Description | Crystal structure of CD73 in complex with 4-nitrocatechol in the open form | PDB:7PBY | ||||
| Method | X-ray diffraction | Resolution | 1.13 Å | Mutation | Yes | [1] |
| PDB Sequence |
PWELTILHTN
35 DVHSRLEQTS45 EDSSKCVDAS55 RCMGGVARLF65 TKVQQIRRAE75 PNVLLLDAGD 85 QYQGTIWFTV95 YKGAEVAHFM105 NALRYDAMAL115 GNHEFDNGVE125 GLIEPLLKEA 135 KFPILSANIS145 ASGPLASQIS155 GLYLPYKVLP165 VGDEVVGIVG175 YTSKETPFLS 185 NPGTNLVFED195 EITALQPEVD205 KLKTLNVNKI215 IALGHSGFEM225 DKLIAQKVRG 235 VDVVVGGHSN245 TFLYTGNPPS255 KEVPAGKYPF265 IVTSDDGRKV275 PVVQAYAFGK 285 YLGYLKIEFD295 ERGNVISSHG305 NPILLDSSIP315 EDPSIKADIN325 KWRIKLDDYS 335 TQELGKTIVY345 LDGSSQSCRF355 RECNMGNLIC365 DAMINNNLRH375 ADEMFWNHVS 385 MCILNGGGIR395 SPIDERNDGT405 ITWENLAAVL415 PFGGTFDLVQ425 LKGSTLKKAF 435 EHSVHRYGQS445 TGEFLQVGGI455 HVVYDLSRKP465 GDRVVKLDVL475 CTSCRVPSYD 485 PLKMDEVYKV495 ILPNFLANGG505 DGFQMIKDEL515 LRHDSGDQDI525 NVVSTYISKM 535 KVIYPAVEGR545 IKFS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4NC or .4NC2 or .4NC3 or :34NC;style chemicals stick;color identity;select .A:42 or .A:91 or .A:92 or .A:328 or .A:331 or .A:332 or .A:335 or .A:354 or .A:390 or .A:392 or .A:393 or .A:395 or .A:408 or .A:417 or .A:447 or .A:500 or .A:506; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2,2'-[(2-{[2-({[(2s,3s,4r,5r)-5-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2h)-Yl)-3,4-Dihydroxytetrahydrofuran-2-Yl]carbonyl}amino)ethyl]amino}-2-Oxoethyl)imino]diacetic Acid (Non-Preferred Name) | Ligand Info | |||||
| Structure Description | Human ecto-5'-nucleotidase (CD73): crystal form II (open) in complex with PSB11552 | PDB:4H1Y | ||||
| Method | X-ray diffraction | Resolution | 1.58 Å | Mutation | Yes | [2] |
| PDB Sequence |
PWELTILHTN
35 DVHSRLEQTS45 EDSSKCVDAS55 RCMGGVARLF65 TKVQQIRRAE75 PNVLLLDAGD 85 QYQGTIWFTV95 YKGAEVAHFM105 NALRYDAMAL115 GNHEFDNGVE125 GLIEPLLKEA 135 KFPILSANIS145 ASGPLASQIS155 GLYLPYKVLP165 VGDEVVGIVG175 YTSKETPFLS 185 NPGTNLVFED195 EITALQPEVD205 KLKTLNVNKI215 IALGHSGFEM225 DKLIAQKVRG 235 VDVVVGGHSN245 TFLYTGNPPS255 KEVPAGKYPF265 IVTSDDGRKV275 PVVQAYAFGK 285 YLGYLKIEFD295 ERGNVISSHG305 NPILLDSSIP315 EDPSIKADIN325 KWRIKLDDYS 335 TQELGKTIVY345 LDGSSQSCRF355 RECNMGNLIC365 DAMINNNLRH375 ADEMFWNHVS 385 MCILNGGGIR395 SPIDERNDGT405 ITWENLAAVL415 PFGGTFDLVQ425 LKGSTLKKAF 435 EHSVHRYGQS445 TGEFLQVGGI455 HVVYDLSRKP465 GDRVVKLDVL475 CTSCRVPSYD 485 PLKMDEVYKV495 ILPNFLANGG505 DGFQMIKDEL515 LRHDSGDQDI525 NVVSTYISKM 535 KVIYPAVEGR545 IKFS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0YQ or .0YQ2 or .0YQ3 or :30YQ;style chemicals stick;color identity;select .P:354 or .P:390 or .P:392 or .P:393 or .P:395 or .P:417 or .P:445 or .P:447 or .P:500 or .P:506; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-[[5-[7-chloranyl-3-(1~{H}-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzenecarbonitrile | Ligand Info | |||||
| Structure Description | Human Ecto-5'-nucleotidase (CD73) in complex with A2396 (compound 74 in publication) in the closed form in crystal form IV | PDB:6XUE | ||||
| Method | X-ray diffraction | Resolution | 1.94 Å | Mutation | No | [5] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .O1H or .O1H2 or .O1H3 or :3O1H;style chemicals stick;color identity;select .A:88 or .A:117 or .A:118 or .A:120 or .A:121 or .A:122 or .A:181 or .A:182 or .A:183 or .A:184 or .A:185 or .A:186 or .A:243 or .A:354 or .A:390 or .A:392 or .A:393 or .A:395 or .A:417 or .A:419 or .A:446 or .A:447 or .A:448 or .A:499 or .A:500 or .A:503 or .A:504 or .A:505 or .A:506 or .A:524; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN88
4.903
ASN117
3.041
HIS118
2.692
PHE120
3.923
ASP121
2.677
ASN122
4.479
THR181
4.568
PRO182
2.934
PHE183
3.321
LEU184
2.455
SER185
2.708
ASN186
3.370
HIS243
3.499
ARG354
4.001
ASN390
2.768
|
|||||
| Ligand Name: 4-chloranyl-1-(1~{H}-indazol-6-yl)-6-[2-(3-methylphenyl)pyrazol-3-yl]benzotriazole | Ligand Info | |||||
| Structure Description | Human Ecto-5'-nucleotidase (CD73) in complex with A2410 (compound 53 in publication) in the closed form in crystal form IV | PDB:6XUG | ||||
| Method | X-ray diffraction | Resolution | 2.09 Å | Mutation | No | [5] |
| 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 AMINNNLRHV384 SMCILNGGGI 394 RSPIDERNDG404 TITWENLAAV414 LPFGGTFDLV424 QLKGSTLKKA434 FEHSVHRYGQ 444 STGEFLQVGG454 IHVVYDLSRK464 PGDRVVKLDV474 LCTKCRVPSY484 DPLKMDEVYK 494 VILPNFLANG504 GDGFQMIKDE514 LLRHDSGDQD524 INVVSTYISK534 MKVIYPAVEG 544 RIKFS
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .O1Q or .O1Q2 or .O1Q3 or :3O1Q;style chemicals stick;color identity;select .A:88 or .A:117 or .A:118 or .A:120 or .A:121 or .A:122 or .A:182 or .A:183 or .A:184 or .A:185 or .A:186 or .A:243 or .A:354 or .A:390 or .A:392 or .A:393 or .A:395 or .A:417 or .A:419 or .A:446 or .A:447 or .A:448 or .A:499 or .A:500 or .A:503 or .A:504 or .A:505 or .A:506 or .A:524; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN88
4.493
ASN117
2.779
HIS118
2.769
PHE120
4.034
ASP121
2.272
ASN122
4.247
PRO182
3.070
PHE183
3.142
LEU184
2.267
SER185
2.564
ASN186
3.289
HIS243
3.385
ARG354
4.122
ASN390
2.824
GLY392
3.575
|
|||||
| Ligand Name: (N6,N6)-methyl,benzyl-C2-chloro-(alpha,beta)-methylene-ADP | Ligand Info | |||||
| Structure Description | Human CD73 (5'-nucleotidase) in complex with PSB12489 (an AOPCP derivative) in the closed state | PDB:6S7H | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [7] |
| PDB Sequence |
MWELTILHTN
35 DVHSRLEQTS45 EDSSKCVDAS55 RCMGGVARLF65 TKVQQIRRAE75 PNVLLLDAGD 85 QYQGTIWFTV95 YKGAEVAHFM105 NALRYDAMAL115 GNHEFDNGVE125 GLIEPLLKEA 135 KFPILSANIK145 AKGPLASQIS155 GLYLPYKVLP165 VGDEVVGIVG175 YTSKETPFLS 185 NPGTNLVFED195 EITALQPEVD205 KLKTLNVNKI215 IALGHSGFEM225 DKLIAQKVRG 235 VDVVVGGHSN245 TFLYTGNPPS255 KEVPAGKYPF265 IVTSDDGRKV275 PVVQAYAFGK 285 YLGYLKIEFD295 ERGNVISSHG305 NPILLDSSIP315 EDPSIKADIN325 KWRIKLDDYS 335 TQELGKTIVY345 LDGSSQSCRF355 RECNMGNLIC365 DAMINNNLRN382 HVSMCILNGG 392 GIRSPIDERN402 DGTITWENLA412 AVLPFGGTFD422 LVQLKGSTLK432 KAFEHSVHRY 442 GQSTGEFLQV452 GGIHVVYDLS462 RKPGDRVVKL472 DVLCTKCRVP482 SYDPLKMDEV 492 YKVILPNFLA502 NGGDGFQMIK512 DELLRHDSGD522 QDINVVSTYI532 SKMKVIYPAV 542 EGRIKFSLE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KYW or .KYW2 or .KYW3 or :3KYW;style chemicals stick;color identity;select .A:36 or .A:38 or .A:85 or .A:88 or .A:117 or .A:118 or .A:121 or .A:183 or .A:184 or .A:185 or .A:186 or .A:220 or .A:243 or .A:244 or .A:245 or .A:354 or .A:390 or .A:391 or .A:392 or .A:393 or .A:395 or .A:417 or .A:419 or .A:445 or .A:446 or .A:447 or .A:448 or .A:498 or .A:500 or .A:506; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP36
3.888
HIS38
3.084
ASP85
2.886
GLN88
4.338
ASN117
1.783
HIS118
2.610
ASP121
3.231
PHE183
3.924
LEU184
3.140
SER185
2.863
ASN186
2.300
HIS220
4.071
HIS243
2.173
SER244
4.085
ASN245
1.923
|
|||||
| Ligand Name: [[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-diazanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid | Ligand Info | |||||
| Structure Description | Human CD73 (ecto 5'-nucleotidase) in complex with PSB12646 (an AOPCP derivative, compound 20 in publication) in the closed state | PDB:6TWA | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [4] |
| PDB Sequence |
MWELTILHTN
35 DVHSRLEQTS45 EDSSKCVDAS55 RCMGGVARLF65 TKVQQIRRAE75 PNVLLLDAGD 85 QYQGTIWFTV95 YKGAEVAHFM105 NALRYDAMAL115 GNHEFDNGVE125 GLIEPLLKEA 135 KFPILSANIK145 AKGPLASQIS155 GLYLPYKVLP165 VGDEVVGIVG175 YTSKETPFLS 185 NPGTNLVFED195 EITALQPEVD205 KLKTLNVNKI215 IALGHSGFEM225 DKLIAQKVRG 235 VDVVVGGHSN245 TFLYTGNPPS255 KEVPAGKYPF265 IVTSDDGRKV275 PVVQAYAFGK 285 YLGYLKIEFD295 ERGNVISSHG305 NPILLDSSIP315 EDPSIKADIN325 KWRIKLDDYS 335 TQELGKTIVY345 LDGSSQSCRF355 RECNMGNLIC365 DAMINNNLRW381 NHVSMCILNG 391 GGIRSPIDER401 NDGTITWENL411 AAVLPFGGTF421 DLVQLKGSTL431 KKAFEHSVHR 441 YGQSTGEFLQ451 VGGIHVVYDL461 SRKPGDRVVK471 LDVLCTKCRV481 PSYDPLKMDE 491 VYKVILPNFL501 ANGGDGFQMI511 KDELLRHDSG521 DQDINVVSTY531 ISKMKVIYPA 541 VEGRIKFSL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .O02 or .O022 or .O023 or :3O02;style chemicals stick;color identity;select .A:36 or .A:38 or .A:85 or .A:117 or .A:118 or .A:121 or .A:184 or .A:185 or .A:220 or .A:243 or .A:244 or .A:245 or .A:354 or .A:389 or .A:390 or .A:392 or .A:393 or .A:395 or .A:417 or .A:419 or .A:421 or .A:445 or .A:446 or .A:447 or .A:448 or .A:498 or .A:499 or .A:500 or .A:501 or .A:506; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP36
3.439
HIS38
3.005
ASP85
2.959
ASN117
1.788
HIS118
2.571
ASP121
4.536
LEU184
2.622
SER185
3.684
HIS220
4.200
HIS243
2.187
SER244
4.011
ASN245
3.356
ARG354
1.932
LEU389
4.155
ASN390
1.834
|
|||||
| Ligand Name: PSB-12379 disodium | Ligand Info | |||||
| Structure Description | Human CD73 (5'-nucleotidase) in complex with PSB12379 (an AOPCP derivative) in the closed state | PDB:6S7F | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | Yes | [7] |
| PDB Sequence |
MWELTILHTN
35 DVHSRLEQTS45 EDSSKCVDAS55 RCMGGVARLF65 TKVQQIRRAE75 PNVLLLDAGD 85 QYQGTIWFTV95 YKGAEVAHFM105 NALRYDAMAL115 GNHEFDNGVE125 GLIEPLLKEA 135 KFPILSANIK145 AKGPLASQIS155 GLYLPYKVLP165 VGDEVVGIVG175 YTSKETPFLS 185 NPGTNLVFED195 EITALQPEVD205 KLKTLNVNKI215 IALGHSGFEM225 DKLIAQKVRG 235 VDVVVGGHSN245 TFLYTGNPPS255 KEVPAGKYPF265 IVTSDDGRKV275 PVVQAYAFGK 285 YLGYLKIEFD295 ERGNVISSHG305 NPILLDSSIP315 EDPSIKADIN325 KWRIKLDDYS 335 TQELGKTIVY345 LDGSSQSCRF355 RECNMGNLIC365 DAMINNNLRN382 HVSMCILNGG 392 GIRSPIDERN402 DGTITWENLA412 AVLPFGGTFD422 LVQLKGSTLK432 KAFEHSVHRY 442 GQSTGEFLQV452 GGIHVVYDLS462 RKPGDRVVKL472 DVLCTKCRVP482 SYDPLKMDEV 492 YKVILPNFLA502 NGGDGFQMIK512 DELLRHDSGD522 QDINVVSTYI532 SKMKVIYPAV 542 EGRIKFSLE
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KYK or .KYK2 or .KYK3 or :3KYK;style chemicals stick;color identity;select .A:36 or .A:38 or .A:85 or .A:88 or .A:117 or .A:118 or .A:121 or .A:122 or .A:184 or .A:185 or .A:186 or .A:220 or .A:243 or .A:244 or .A:245 or .A:354 or .A:390 or .A:392 or .A:393 or .A:395 or .A:417 or .A:445 or .A:446 or .A:447 or .A:448 or .A:498 or .A:500 or .A:506; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP36
3.943
HIS38
3.043
ASP85
2.802
GLN88
3.094
ASN117
1.898
HIS118
2.563
ASP121
2.578
ASN122
4.633
LEU184
2.508
SER185
2.792
ASN186
2.262
HIS220
4.025
HIS243
2.135
SER244
3.990
|
|||||
| Ligand Name: [[(2~{R},3~{R},4~{S},5~{R})-5-[2-chloranyl-6-[(phenylmethyl)amino]purin-9-yl]-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid | Ligand Info | |||||
| Structure Description | Human Ecto-5'-nucleotidase (CD73) in complex with AOPCP derivative A830 (compound 16 in publication) in the closed form (crystal form III) | PDB:6Z9B | ||||
| Method | X-ray diffraction | Resolution | 2.17 Å | Mutation | Yes | [3] |
| PDB Sequence |
MWELTILHTN
35 DVHSRLEQTS45 EDSSKCVDAS55 RCMGGVARLF65 TKVQQIRRAE75 PNVLLLDAGD 85 QYQGTIWFTV95 YKGAEVAHFM105 NALRYDAMAL115 GNHEFDNGVE125 GLIEPLLKEA 135 KFPILSANIK145 AKGPLASQIS155 GLYLPYKVLP165 VGDEVVGIVG175 YTSKETPFLS 185 NPGTNLVFED195 EITALQPEVD205 KLKTLNVNKI215 IALGHSGFEM225 DKLIAQKVRG 235 VDVVVGGHSN245 TFLYTGNPPS255 KEVPAGKYPF265 IVTSDDGRKV275 PVVQAYAFGK 285 YLGYLKIEFD295 ERGNVISSHG305 NPILLDSSIP315 EDPSIKADIN325 KWRIKLDDYS 335 TQELGKTIVY345 LDGSSQSCRF355 RECNMGNLIC365 DAMINNNLRH375 AFWNHVSMCI 388 LNGGGIRSPI398 DERNDGTITW408 ENLAAVLPFG418 GTFDLVQLKG428 STLKKAFEHS 438 VHRYGQSTGE448 FLQVGGIHVV458 YDLSRKPGDR468 VVKLDVLCTK478 CRVPSYDPLK 488 MDEVYKVILP498 NFLANGGDGF508 QMIKDELLRH518 DSGDQDINVV528 STYISKMKVI 538 YPAVEGRIKF548 S
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QCQ or .QCQ2 or .QCQ3 or :3QCQ;style chemicals stick;color identity;select .A:36 or .A:38 or .A:85 or .A:117 or .A:118 or .A:121 or .A:184 or .A:185 or .A:186 or .A:220 or .A:243 or .A:245 or .A:354 or .A:390 or .A:392 or .A:393 or .A:395 or .A:417 or .A:447 or .A:448 or .A:498 or .A:500 or .A:506; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP36
3.910
HIS38
3.208
ASP85
2.730
ASN117
2.990
HIS118
2.725
ASP121
3.501
LEU184
3.149
SER185
3.439
ASN186
3.760
HIS220
4.035
HIS243
2.870
ASN245
3.096
|
|||||
| Ligand Name: [(2~{R},3~{S},4~{R},5~{R})-5-[6-chloranyl-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxymethylphosphonic acid | Ligand Info | |||||
| Structure Description | Human Ecto-5'-nucleotidase (CD73) in complex with the AMPCP derivative A1202 (compound 4a in publication) in the closed form (crystal form IV) | PDB:6YE2 | ||||
| Method | X-ray diffraction | Resolution | 2.44 Å | Mutation | Yes | [8] |
| PDB Sequence |
MWELTILHTN
35 DVHSRLEQTS45 EDSSKCVDAS55 RCMGGVARLF65 TKVQQIRRAE75 PNVLLLDAGD 85 QYQGTIWFTV95 YKGAEVAHFM105 NALRYDAMAL115 GNHEFDNGVE125 GLIEPLLKEA 135 KFPILSANIK145 AKGPLASQIS155 GLYLPYKVLP165 VGDEVVGIVG175 YTSKETPFLS 185 NPGTNLVFED195 EITALQPEVD205 KLKTLNVNKI215 IALGHSGFEM225 DKLIAQKVRG 235 VDVVVGGHSN245 TFLYTGNPPS255 KEVPAGKYPF265 IVTSDDGRKV275 PVVQAYAFGK 285 YLGYLKIEFD295 ERGNVISSHG305 NPILLDSSIP315 EDPSIKADIN325 KWRIKLDDYS 335 TQELGKTIVY345 LDGSSQSCRF355 RECNMGNLIC365 DAMINNNLRH375 AWNHVSMCIL 389 NGGGIRSPID399 ERNDGTITWE409 NLAAVLPFGG419 TFDLVQLKGS429 TLKKAFEHSV 439 HRYGQSTGEF449 LQVGGIHVVY459 DLSRKPGDRV469 VKLDVLCTKC479 RVPSYDPLKM 489 DEVYKVILPN499 FLANGGDGFQ509 MIKDELLRHD519 SGDQDINVVS529 TYISKMKVIY 539 PAVEGRIKFS549
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OO5 or .OO52 or .OO53 or :3OO5;style chemicals stick;color identity;select .A:36 or .A:38 or .A:85 or .A:88 or .A:117 or .A:118 or .A:121 or .A:184 or .A:185 or .A:186 or .A:220 or .A:243 or .A:245 or .A:354 or .A:390 or .A:392 or .A:393 or .A:395 or .A:417 or .A:446 or .A:447 or .A:448 or .A:498 or .A:500 or .A:506; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP36
2.929
HIS38
3.624
ASP85
2.612
GLN88
4.948
ASN117
2.838
HIS118
2.754
ASP121
3.266
LEU184
3.143
SER185
3.622
ASN186
3.866
HIS220
4.026
HIS243
3.037
ASN245
4.400
|
|||||
| Ligand Name: [[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid | Ligand Info | |||||
| Structure Description | Human CD73 (ecto 5'-nucleotidase) in complex with PSB12690 (an AOPCP derivative, compound 10 in publication) in the closed state | PDB:6TW0 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [4] |
| PDB Sequence |
MWELTILHTN
35 DVHSRLEQTS45 EDSSKCVDAS55 RCMGGVARLF65 TKVQQIRRAE75 PNVLLLDAGD 85 QYQGTIWFTV95 YKGAEVAHFM105 NALRYDAMAL115 GNHEFDNGVE125 GLIEPLLKEA 135 KFPILSANIK145 AKSQISGLYL159 PYKVLPVGDE169 VVGIVGYTSK179 ETPFLSNPGT 189 NLVFEDEITA199 LQPEVDKLKT209 LNVNKIIALG219 HSGFEMDKLI229 AQKVRGVDVV 239 VGGHSNTFLY249 TGNPPSKEVP259 AGKYPFIVTS269 DDGRKVPVVQ279 AYAFGKYLGY 289 LKIEFDERGN299 VISSHGNPIL309 LDSSIPEDPS319 IKADINKWRI329 KLDDYSTQEL 339 GKTIVYLDGS349 SQSCRFRECN359 MGNLICDAMI369 NNNLRHADNH383 VSMCILNGGG 393 IRSPIDERND403 GTITWENLAA413 VLPFGGTFDL423 VQLKGSTLKK433 AFEHSVHRYG 443 QSTGEFLQVG453 GIHVVYDLSR463 KPGDRVVKLD473 VLCTKCRVPS483 YDPLKMDEVY 493 KVILPNFLAN503 GGDGFQMIKD513 ELLRHDSGDQ523 DINVVSTYIS533 KMKVIYPAVE 543 GRIKFSLE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NYZ or .NYZ2 or .NYZ3 or :3NYZ;style chemicals stick;color identity;select .A:36 or .A:38 or .A:85 or .A:117 or .A:118 or .A:184 or .A:185 or .A:220 or .A:243 or .A:244 or .A:245 or .A:354 or .A:390 or .A:392 or .A:393 or .A:395 or .A:417 or .A:419 or .A:445 or .A:446 or .A:447 or .A:448 or .A:498 or .A:500 or .A:506; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP36
3.456
HIS38
3.491
ASP85
2.519
ASN117
1.899
HIS118
2.780
LEU184
3.817
SER185
4.962
HIS220
3.600
HIS243
2.256
SER244
4.058
ASN245
2.175
ARG354
1.796
ASN390
1.795
|
|||||
| Ligand Name: [[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-piperazin-4-ium-1-yl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid | Ligand Info | |||||
| Structure Description | Human CD73 (ecto 5'-nucleotidase) in complex with PSB12604 (an AOPCP derivative, compound 21 in publication) in the closed state | PDB:6TWF | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [4] |
| PDB Sequence |
MWELTILHTN
35 DVHSRLEQTS45 EDSSKCVDAS55 RCMGGVARLF65 TKVQQIRRAE75 PNVLLLDAGD 85 QYQGTIWFTV95 YKGAEVAHFM105 NALRYDAMAL115 GNHEFDNGVE125 GLIEPLLKEA 135 KFPILSANIK145 AKGPLASQIS155 GLYLPYKVLP165 VGDEVVGIVG175 YTSKETPFLS 185 NPGTNLVFED195 EITALQPEVD205 KLKTLNVNKI215 IALGHSGFEM225 DKLIAQKVRG 235 VDVVVGGHSN245 TFLYTGNPPS255 KEVPAGKYPF265 IVTSDDGRKV275 PVVQAYAFGK 285 YLGYLKIEFD295 ERGNVISSHG305 NPILLDSSIP315 EDPSIKADIN325 KWRIKLDDYS 335 TQELGKTIVY345 LDGSSQSCRF355 RECNMGNLIC365 DAMINNNLRH375 ADHVSMCILN 390 GGGIRSPIDE400 RNDGTITWEN410 LAAVLPFGGT420 FDLVQLKGST430 LKKAFEHSVH 440 RYGQSTGEFL450 QVGGIHVVYD460 LSRKPGDRVV470 KLDVLCTKCR480 VPSYDPLKMD 490 EVYKVILPNF500 LANGGDGFQM510 IKDELLRHDS520 GDQDINVVST530 YISKMKVIYP 540 AVEGRIKFSL550 E
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .O05 or .O052 or .O053 or :3O05;style chemicals stick;color identity;select .A:36 or .A:38 or .A:85 or .A:88 or .A:117 or .A:118 or .A:121 or .A:184 or .A:185 or .A:186 or .A:220 or .A:243 or .A:244 or .A:245 or .A:354 or .A:389 or .A:390 or .A:392 or .A:393 or .A:395 or .A:417 or .A:418 or .A:419 or .A:420 or .A:421 or .A:445 or .A:446 or .A:447 or .A:498 or .A:499 or .A:500 or .A:503 or .A:506 or .A:524; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP36
3.049
HIS38
4.029
ASP85
2.824
GLN88
4.970
ASN117
1.895
HIS118
2.347
ASP121
4.398
LEU184
2.558
SER185
4.203
ASN186
2.660
HIS220
3.954
HIS243
2.765
SER244
4.544
ASN245
3.827
ARG354
2.460
LEU389
4.659
ASN390
1.904
|
|||||
| Ligand Name: [[(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(azanyl)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid | Ligand Info | |||||
| Structure Description | Human CD73 (ecto 5'-nucleotidase) in complex with PSB12676 (an AOPCP derivative, compound 9 in paper) in the closed state | PDB:6TVX | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [4] |
| PDB Sequence |
MWELTILHTN
35 DVHSRLEQTS45 EDSSKCVDAS55 RCMGGVARLF65 TKVQQIRRAE75 PNVLLLDAGD 85 QYQGTIWFTV95 YKGAEVAHFM105 NALRYDAMAL115 GNHEFDNGVE125 GLIEPLLKEA 135 KFPILSANIK145 AKGPLASQIS155 GLYLPYKVLP165 VGDEVVGIVG175 YTSKETPFLS 185 NPGTNLVFED195 EITALQPEVD205 KLKTLNVNKI215 IALGHSGFEM225 DKLIAQKVRG 235 VDVVVGGHSN245 TFLYTGNPPS255 KEVPAGKYPF265 IVTSDDGRKV275 PVVQAYAFGK 285 YLGYLKIEFD295 ERGNVISSHG305 NPILLDSSIP315 EDPSIKADIN325 KWRIKLDDYS 335 TQELGKTIVY345 LDGSSQSCRF355 RECNMGNLIC365 DAMINNNLHV384 SMCILNGGGI 394 RSPIDERNDG404 TITWENLAAV414 LPFGGTFDLV424 QLKGSTLKKA434 FEHSVHRYGQ 444 STGEFLQVGG454 IHVVYDLSRK464 PGDRVVKLDV474 LCTKCRVPSY484 DPLKMDEVYK 494 VILPNFLANG504 GDGFQMIKDE514 LLRHDSGDQD524 INVVSTYISK534 MKVIYPAVEG 544 RIKFSLE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NYW or .NYW2 or .NYW3 or :3NYW;style chemicals stick;color identity;select .A:36 or .A:38 or .A:85 or .A:117 or .A:118 or .A:184 or .A:185 or .A:220 or .A:243 or .A:244 or .A:245 or .A:354 or .A:389 or .A:390 or .A:392 or .A:393 or .A:395 or .A:417 or .A:419 or .A:445 or .A:446 or .A:447 or .A:448 or .A:498 or .A:500 or .A:501 or .A:506; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP36
4.665
HIS38
3.151
ASP85
2.692
ASN117
2.194
HIS118
2.621
LEU184
3.505
SER185
4.564
HIS220
3.786
HIS243
2.340
SER244
4.381
ASN245
2.055
ARG354
2.219
LEU389
4.599
ASN390
2.106
|
|||||
| Ligand Name: [(2~{R},3~{S},4~{R},5~{R})-5-[2-chloranyl-6-(cyclopentylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxymethylphosphonic acid | Ligand Info | |||||
| Structure Description | Human Ecto-5'-nucleotidase (CD73) in complex with the AMPCP derivative A894 (compound 2n in publication) in the closed form (crystal form IV) | PDB:6YE1 | ||||
| Method | X-ray diffraction | Resolution | 2.66 Å | Mutation | Yes | [8] |
| PDB Sequence |
MWELTILHTN
35 DVHSRLEQTS45 EDSSKCVDAS55 RCMGGVARLF65 TKVQQIRRAE75 PNVLLLDAGD 85 QYQGTIWFTV95 YKGAEVAHFM105 NALRYDAMAL115 GNHEFDNGVE125 GLIEPLLKEA 135 KFPILSANIK145 AKGPLASQIS155 GLYLPYKVLP165 VGDEVVGIVG175 YTSKETPFLS 185 NPGTNLVFED195 EITALQPEVD205 KLKTLNVNKI215 IALGHSGFEM225 DKLIAQKVRG 235 VDVVVGGHSN245 TFLYTGNPPS255 KEVPAGKYPF265 IVTSDDGRKV275 PVVQAYAFGK 285 YLGYLKIEFD295 ERGNVISSHG305 NPILLDSSIP315 EDPSIKADIN325 KWRIKLDDYS 335 TQELGKTIVY345 LDGSSQSCRF355 RECNMGNLIC365 DAMINNNLRH375 ADEMFWNHVS 385 MCILNGGGIR395 SPIDERNDGT405 ITWENLAAVL415 PFGGTFDLVQ425 LKGSTLKKAF 435 EHSVHRYGQS445 TGEFLQVGGI455 HVVYDLSRKP465 GDRVVKLDVL475 CTKCRVPSYD 485 PLKMDEVYKV495 ILPNFLANGG505 DGFQMIKDEL515 LRHDSGDQDI525 NVVSTYISKM 535 KVIYPAVEGR545 IKFS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OO2 or .OO22 or .OO23 or :3OO2;style chemicals stick;color identity;select .A:36 or .A:38 or .A:85 or .A:88 or .A:117 or .A:118 or .A:121 or .A:184 or .A:185 or .A:186 or .A:220 or .A:243 or .A:245 or .A:354 or .A:390 or .A:391 or .A:392 or .A:393 or .A:395 or .A:417 or .A:446 or .A:447 or .A:448 or .A:498 or .A:500 or .A:506; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP36
3.154
HIS38
3.339
ASP85
2.712
GLN88
4.883
ASN117
2.541
HIS118
2.860
ASP121
4.109
LEU184
2.882
SER185
3.872
ASN186
3.371
HIS220
4.061
HIS243
3.102
ASN245
4.314
|
|||||
| Ligand Name: 6-chloro-N-cyclopentyl-1-{5-O-[(2R)-1-hydroxy-3-methoxy-2-phosphonopropan-2-yl]-beta-D-ribofuranosyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine | Ligand Info | |||||
| Structure Description | Human CD73 (ecto 5'-nucleotidase) in complex with compound 35 | PDB:7JV8 | ||||
| Method | X-ray diffraction | Resolution | 2.46 Å | Mutation | Yes | [9] |
| PDB Sequence |
SMWELTILHT
34 NDVHSRLEQT44 SEDSSKCVDA54 SRCMGGVARL64 FTKVQQIRRA74 EPNVLLLDAG 84 DQYQGTIWFT94 VYKGAEVAHF104 MNALRYDAMA114 LGNHEFDNGV124 EGLIEPLLKE 134 AKFPILSANI144 KAKGPLASQI154 SGLYLPYKVL164 PVGDEVVGIV174 GYTSKETPFL 184 SNPGTNLVFE194 DEITALQPEV204 DKLKTLNVNK214 IIALGHSGFE224 MDKLIAQKVR 234 GVDVVVGGHS244 NTFLYTGNPP254 SKEVPAGKYP264 FIVTSDDGRK274 VPVVQAYAFG 284 KYLGYLKIEF294 DERGNVISSH304 GNPILLNSSI314 PEDPSIKADI324 NKWRIKLDDY 334 STQELGKTIV344 YLDGSSQSCR354 FRECNMGNLI364 CDAMINNNLR374 HTDEMFWNHV 384 SMCILNGGGI394 RSPIDERNDG404 TITWENLAAV414 LPFGGTFDLV424 QLKGSTLKKA 434 FEHSVHRYGQ444 STGEFLQVGG454 IHVVYDLSRK464 PGDRVVKLDV474 LCTKCRVPSY 484 DPLKMDEVYK494 VILPNFLANG504 GDGFQMIKDE514 LLRHDSGDQD524 INVVSTYISK 534 MKVIYPAVEG544 RIKFS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VPD or .VPD2 or .VPD3 or :3VPD;style chemicals stick;color identity;select .A:36 or .A:38 or .A:85 or .A:88 or .A:117 or .A:118 or .A:121 or .A:184 or .A:185 or .A:186 or .A:220 or .A:243 or .A:244 or .A:245 or .A:354 or .A:390 or .A:392 or .A:393 or .A:395 or .A:417 or .A:445 or .A:446 or .A:447 or .A:448 or .A:498 or .A:500 or .A:506; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP36
3.188
HIS38
3.474
ASP85
2.454
GLN88
4.307
ASN117
2.694
HIS118
2.768
ASP121
3.303
LEU184
3.262
SER185
4.729
ASN186
3.579
HIS220
3.817
HIS243
3.170
SER244
4.896
ASN245
3.863
|
|||||
| Ligand Name: 6-chloro-N-[(2-chlorophenyl)methyl]-1-[5-O-(phosphonomethyl)-beta-D-ribofuranosyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine | Ligand Info | |||||
| Structure Description | Human CD73 (ecto 5'-nucleotidase) in complex with compound 12 | PDB:7JV9 | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [9] |
| PDB Sequence |
SMWELTILHT
34 NDVHSRLEQT44 SEDSSKCVDA54 SRCMGGVARL64 FTKVQQIRRA74 EPNVLLLDAG 84 DQYQGTIWFT94 VYKGAEVAHF104 MNALRYDAMA114 LGNHEFDNGV124 EGLIEPLLKE 134 AKFPILSANI144 KAKGPLASQI154 SGLYLPYKVL164 PVGDEVVGIV174 GYTSKETPFL 184 SNPGTNLVFE194 DEITALQPEV204 DKLKTLNVNK214 IIALGHSGFE224 MDKLIAQKVR 234 GVDVVVGGHS244 NTFLYTGNPP254 SKEVPAGKYP264 FIVTSDDGRK274 VPVVQAYAFG 284 KYLGYLKIEF294 DERGNVISSH304 GNPILLNSSI314 PEDPSIKADI324 NKWRIKLDDY 334 STQELGKTIV344 YLDGSSQSCR354 FRECNMGNLI364 CDAMINNNLR374 HTDEMFWNHV 384 SMCILNGGGI394 RSPIDERNDG404 TITWENLAAV414 LPFGGTFDLV424 QLKGSTLKKA 434 FEHSVHRYGQ444 STGEFLQVGG454 IHVVYDLSRK464 PGDRVVKLDV474 LCTKCRVPSY 484 DPLKMDEVYK494 VILPNFLANG504 GDGFQMIKDE514 LLRHDSGDQD524 INVVSTYISK 534 MKVIYPAVEG544 RIKFS
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VPG or .VPG2 or .VPG3 or :3VPG;style chemicals stick;color identity;select .A:36 or .A:38 or .A:85 or .A:88 or .A:117 or .A:118 or .A:121 or .A:184 or .A:185 or .A:186 or .A:220 or .A:243 or .A:245 or .A:354 or .A:390 or .A:392 or .A:393 or .A:395 or .A:417 or .A:446 or .A:447 or .A:448 or .A:498 or .A:500 or .A:506; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ASP36
4.223
HIS38
4.450
ASP85
2.680
GLN88
4.998
ASN117
2.710
HIS118
2.759
ASP121
3.194
LEU184
3.255
SER185
3.984
ASN186
3.830
HIS220
4.069
HIS243
3.123
ASN245
4.249
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Substrate binding modes of purine and pyrimidine nucleotides to human ecto-5'-nucleotidase (CD73) and inhibition by their bisphosphonic acid derivatives. Purinergic Signal. 2021 Dec;17(4):693-704. | ||||
| REF 2 | Crystal structure of the human ecto-5'-nucleotidase (CD73): insights into the regulation of purinergic signaling. Structure. 2012 Dec 5;20(12):2161-73. | ||||
| REF 3 | Discovery of AB680: A Potent and Selective Inhibitor of CD73. J Med Chem. 2020 Oct 22;63(20):11448-11468. | ||||
| REF 4 | 2-Substituted Alpha,beta-Methylene-ADP Derivatives: Potent Competitive Ecto-5'-nucleotidase (CD73) Inhibitors with Variable Binding Modes. J Med Chem. 2020 Mar 26;63(6):2941-2957. | ||||
| REF 5 | Discovery of Potent and Selective Non-Nucleotide Small Molecule Inhibitors of CD73. J Med Chem. 2020 Apr 23;63(8):3935-3955. | ||||
| REF 6 | Structure-Activity Relationship of 3-Methylcytidine-5'-Alpha,beta-methylenediphosphates as CD73 Inhibitors. J Med Chem. 2022 Feb 10;65(3):2409-2433. | ||||
| REF 7 | X-Ray Co-Crystal Structure Guides the Way to Subnanomolar Competitive Ecto-5'-Nucleotidase (CD73) Inhibitors for Cancer Immunotherapy. doi:10.1002/adtp.201900075. | ||||
| REF 8 | Discovery of Potent and Selective Methylenephosphonic Acid CD73 Inhibitors. J Med Chem. 2021 Jan 14;64(1):845-860. | ||||
| REF 9 | Orally Bioavailable Small-Molecule CD73 Inhibitor (OP-5244) Reverses Immunosuppression through Blockade of Adenosine Production. J Med Chem. 2020 Sep 24;63(18):10433-10459. | ||||
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