Target Binding Site Detail
| 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 | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | INS 316 | Ligand Info | |||
| Canonical SMILES | C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O | ||||
| InChI | 1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 | ||||
| InChIKey | PGAVKCOVUIYSFO-XVFCMESISA-N | ||||
| PubChem Compound ID | 6133 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 7MGZ Human CTPS1 bound to UTP, AMPPNP, and glutamine | ||||||
| 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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| PDB ID: 7MIG Human CTPS1 bound to inhibitor T35 | ||||||
| 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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| PDB ID: 7MIF Human CTPS1 bound to inhibitor R80 | ||||||
| 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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| 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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