Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T70101 | Target Info | |||
| Target Name | CTP synthase (CTPS1) | ||||
| Synonyms | Uridine triphosphate aminase; UTP:ammonia ligase (ADP-forming); UTP--ammonia ligase; Cytidine triphosphate synthetase; Cytidine 5'-triphosphate synthetase; CTPS1; CTP synthetase | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | CTPS1 | ||||
| Biochemical Class | Carbon-nitrogen ligase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: L-glutamine | Ligand Info | |||||
| Structure Description | Human CTPS1 bound to UTP, AMPPNP, and glutamine | PDB:7MGZ | ||||
| Method | Electron microscopy | Resolution | 2.80 Å | Mutation | No | [1] |
| PDB Sequence |
MKYILVTGGV
10 ISGIGKGIIA20 SSVGTILKSC30 GLHVTSIKID40 PYINIDAGTF50 SPYEHGEVFV 60 LDDGGEVDLD70 LGNYERFLDI80 RLTKDNNLTT90 GKIYQYVINK100 ERKGDYLGKT 110 VQVVPHITDA120 IQEWVMRQAL130 IPVDEDGLEP140 QVCVIELGGT150 VGDIESMPFI 160 EAFRQFQFKV170 KRENFCNIHV180 SLVPQPSSTG190 EQKTKPTQNS200 VRELRGLGLS 210 PDLVVCRCSN220 PLDTSVKEKI230 SMFCHVEPEQ240 VICVHDVSSI250 YRVPLLLEEQ 260 GVVDYFLRRL270 DLPKMLMKWK286 EMADRYDRLL296 ETCSIALVGK306 YTKFSDSYAS 316 VIKALEHSAL326 AINHKLEIKY336 IDSADLEPIT346 SQEEPVRYHE356 AWQKLCSAHG 366 VLVPGGFGVR376 GTEGKIQAIA386 WARNQKKPFL396 GVCLGMQLAV406 VEFSRNVLGW 416 QDANSTEFDP426 TTSHPVVVDM436 PEHNMRLGKR453 RTLFQTKNSV463 MRKLYGDADY 473 LEERHRHRFE483 VNPVWKKCLE493 EQGLKFVGQD503 VEGERMEIVE513 LEDHPFFVGV 523 QYHPEFLSRP533 IKPSPPYFGL543 LLASVGRLSH553 YL
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: AMP-PNP | Ligand Info | |||||
| Structure Description | Human CTPS1 bound to UTP, AMPPNP, and glutamine | PDB:7MGZ | ||||
| Method | Electron microscopy | Resolution | 2.80 Å | Mutation | No | [1] |
| PDB Sequence |
MKYILVTGGV
10 ISGIGKGIIA20 SSVGTILKSC30 GLHVTSIKID40 PYINIDAGTF50 SPYEHGEVFV 60 LDDGGEVDLD70 LGNYERFLDI80 RLTKDNNLTT90 GKIYQYVINK100 ERKGDYLGKT 110 VQVVPHITDA120 IQEWVMRQAL130 IPVDEDGLEP140 QVCVIELGGT150 VGDIESMPFI 160 EAFRQFQFKV170 KRENFCNIHV180 SLVPQPSSTG190 EQKTKPTQNS200 VRELRGLGLS 210 PDLVVCRCSN220 PLDTSVKEKI230 SMFCHVEPEQ240 VICVHDVSSI250 YRVPLLLEEQ 260 GVVDYFLRRL270 DLPKMLMKWK286 EMADRYDRLL296 ETCSIALVGK306 YTKFSDSYAS 316 VIKALEHSAL326 AINHKLEIKY336 IDSADLEPIT346 SQEEPVRYHE356 AWQKLCSAHG 366 VLVPGGFGVR376 GTEGKIQAIA386 WARNQKKPFL396 GVCLGMQLAV406 VEFSRNVLGW 416 QDANSTEFDP426 TTSHPVVVDM436 PEHNMRLGKR453 RTLFQTKNSV463 MRKLYGDADY 473 LEERHRHRFE483 VNPVWKKCLE493 EQGLKFVGQD503 VEGERMEIVE513 LEDHPFFVGV 523 QYHPEFLSRP533 IKPSPPYFGL543 LLASVGRLSH553 YL
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SER12
3.003
GLY13
2.105
ILE14
2.121
GLY15
2.272
LYS16
1.787
GLY17
1.601
ILE18
2.391
ILE19
4.129
LYS38
2.185
HIS55
4.016
ASP68
3.868
LEU69
3.850
ASP70
3.271
ASN73
3.936
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| Ligand Name: INS 316 | Ligand Info | |||||
| Structure Description | Human CTPS1 bound to UTP, AMPPNP, and glutamine | PDB:7MGZ | ||||
| Method | Electron microscopy | Resolution | 2.80 Å | Mutation | No | [1] |
| PDB Sequence |
MKYILVTGGV
10 ISGIGKGIIA20 SSVGTILKSC30 GLHVTSIKID40 PYINIDAGTF50 SPYEHGEVFV 60 LDDGGEVDLD70 LGNYERFLDI80 RLTKDNNLTT90 GKIYQYVINK100 ERKGDYLGKT 110 VQVVPHITDA120 IQEWVMRQAL130 IPVDEDGLEP140 QVCVIELGGT150 VGDIESMPFI 160 EAFRQFQFKV170 KRENFCNIHV180 SLVPQPSSTG190 EQKTKPTQNS200 VRELRGLGLS 210 PDLVVCRCSN220 PLDTSVKEKI230 SMFCHVEPEQ240 VICVHDVSSI250 YRVPLLLEEQ 260 GVVDYFLRRL270 DLPKMLMKWK286 EMADRYDRLL296 ETCSIALVGK306 YTKFSDSYAS 316 VIKALEHSAL326 AINHKLEIKY336 IDSADLEPIT346 SQEEPVRYHE356 AWQKLCSAHG 366 VLVPGGFGVR376 GTEGKIQAIA386 WARNQKKPFL396 GVCLGMQLAV406 VEFSRNVLGW 416 QDANSTEFDP426 TTSHPVVVDM436 PEHNMRLGKR453 RTLFQTKNSV463 MRKLYGDADY 473 LEERHRHRFE483 VNPVWKKCLE493 EQGLKFVGQD503 VEGERMEIVE513 LEDHPFFVGV 523 QYHPEFLSRP533 IKPSPPYFGL543 LLASVGRLSH553 YL
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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 .UTP or .UTP2 or .UTP3 or :3UTP;style chemicals stick;color identity;select .F:11 or .F:12 or .F:13 or .F:16 or .F:38 or .F:39 or .F:40 or .F:41 or .F:42 or .F:55 or .F:68 or .F:70 or .F:146 or .F:148 or .F:149 or .F:150 or .F:153 or .F:155; 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: 2-{2-[(cyclopropanesulfonyl)amino]-1,3-thiazol-4-yl}-2-methyl-N-{5-[6-(trifluoromethyl)pyrazin-2-yl]pyridin-2-yl}propanamide | Ligand Info | |||||
| Structure Description | Human CTPS1 bound to inhibitor T35 | PDB:7MIG | ||||
| Method | Electron microscopy | Resolution | 2.90 Å | Mutation | No | [1] |
| PDB Sequence |
MKYILVTGGV
10 ISGIGKGIIA20 SSVGTILKSC30 GLHVTSIKID40 PYINIDAGTF50 SPYEHGEVFV 60 LDDGGEVDLD70 LGNYERFLDI80 RLTKDNNLTT90 GKIYQYVINK100 ERKGDYLGKT 110 VQVVPHITDA120 IQEWVMRQAL130 IPVDEDGLEP140 QVCVIELGGT150 VGDIESMPFI 160 EAFRQFQFKV170 KRENFCNIHV180 SLVPQPSSTG190 EQKTKPTQNS200 VRELRGLGLS 210 PDLVVCRCSN220 PLDTSVKEKI230 SMFCHVEPEQ240 VICVHDVSSI250 YRVPLLLEEQ 260 GVVDYFLRRL270 DLPLMKWKEM288 ADRYDRLLET298 CSIALVGKYD312 SYASVIKALE 322 HSALAINHKL332 EIKYIDSADL342 EPITSQEEPV352 RYHEAWQKLC362 SAHGVLVPGG 372 FGVRGTEGKI382 QAIAWARNQK392 KPFLGVCLGM402 QLAVVEFSRN412 VLGWQDANST 422 EFDPTTSHPV432 VVDMPEHTMR449 LGKRRTLFQT459 KNSVMRKLYG469 DADYLEERHR 479 HRFEVNPVWK489 KCLLKFVGQD503 VEGERMEIVE513 LEDHPFFVGV523 QYHPEFLSRP 533 IKPSPPYFGL543 LLASVGRLSH553 YLQ
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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 .ZFY or .ZFY2 or .ZFY3 or :3ZFY;style chemicals stick;color identity;select .C:14 or .C:15 or .C:18 or .C:19 or .C:22 or .C:73 or .C:76 or .C:77 or .C:217 or .C:244 or .C:245 or .C:246 or .C:247 or .C:248 or .C:249 or .C:250 or .C:251 or .C:253 or .C:256 or .C:285 or .C:292 or .C:318 or .C:319 or .C:322 or .C:323 or .C:326 or .C:533; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE14
4.227
GLY15
2.332
ILE18
2.703
ILE19
3.590
SER22
4.983
ASN73
3.683
ARG76
2.313
PHE77
2.560
ARG217
2.819
VAL244
2.319
HIS245
2.912
ASP246
2.536
VAL247
2.247
SER248
3.119
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| Ligand Name: N-(1-{2-[(cyclopropanesulfonyl)amino]-1,3-thiazol-4-yl}cyclopropyl)-5-(6-ethoxypyrazin-2-yl)pyridine-2-carboxamide | Ligand Info | |||||
| Structure Description | Human CTPS1 bound to inhibitor R80 | PDB:7MIF | ||||
| Method | Electron microscopy | Resolution | 3.10 Å | Mutation | No | [1] |
| PDB Sequence |
MKYILVTGGV
10 ISGIGKGIIA20 SSVGTILKSC30 GLHVTSIKID40 PYINIDAGTF50 SPYEHGEVFV 60 LDDGGEVDLD70 LGNYERFLDI80 RLTKDNNLTT90 GKIYQYVINK100 ERKGDYLGKT 110 VQVVPHITDA120 IQEWVMRQAL130 IPVDEDGLEP140 QVCVIELGGT150 VGDIESMPFI 160 EAFRQFQFKV170 KRENFCNIHV180 SLVPQPSSTG190 EQKTKPTQNS200 VRELRGLGLS 210 PDLVVCRCSN220 PLDTSVKEKI230 SMFCHVEPEQ240 VICVHDVSSI250 YRVPLLLEEQ 260 GVVDYFLRRL270 DLPLMKWKEM288 ADRYDRLLET298 CSIALVGKYD312 SYASVIKALE 322 HSALAINHKL332 EIKYIDSADL342 EPITSQEEPV352 RYHEAWQKLC362 SAHGVLVPGG 372 FGVRGTEGKI382 QAIAWARNQK392 KPFLGVCLGM402 QLAVVEFSRN412 VLGWQDANST 422 EFDPTTSHPV432 VVDMPEHTMR449 LGKRRTLFQT459 KNSVMRKLYG469 DADYLEERHR 479 HRFEVNPVWK489 KCLLKFVGQD503 VEGERMEIVE513 LEDHPFFVGV523 QYHPEFLSRP 533 IKPSPPYFGL543 LLASVGRLSH553 YLQ
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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 .ZG4 or .ZG42 or .ZG43 or :3ZG4;style chemicals stick;color identity;select .C:14 or .C:15 or .C:16 or .C:18 or .C:19 or .C:73 or .C:76 or .C:77 or .C:180 or .C:217 or .C:244 or .C:245 or .C:246 or .C:247 or .C:248 or .C:249 or .C:250 or .C:251 or .C:253 or .C:285 or .C:288 or .C:292 or .C:318 or .C:319 or .C:322 or .C:323 or .C:533; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE14
2.752
GLY15
2.431
LYS16
4.273
ILE18
2.370
ILE19
2.237
ASN73
3.367
ARG76
2.366
PHE77
2.627
VAL180
4.902
ARG217
2.327
VAL244
2.181
HIS245
2.457
ASP246
2.563
VAL247
2.361
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural basis for isoform-specific inhibition of human CTPS1. Proc Natl Acad Sci U S A. 2021 Oct 5;118(40):e2107968118. | ||||
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