Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T52189 | Target Info | |||
| Target Name | ATP-citrate synthase (ACLY) | ||||
| Synonyms | Citrate cleavage enzyme; ATP-citrate (pro-S-)-lyase; ACL | ||||
| Target Type | Successful Target | ||||
| Gene Name | ACLY | ||||
| Biochemical Class | Acyltransferase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Adenosine | Ligand Info | |||
| Canonical SMILES | C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N | ||||
| InChI | 1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 | ||||
| InChIKey | OIRDTQYFTABQOQ-KQYNXXCUSA-N | ||||
| PubChem Compound ID | 60961 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5TDZ TEV Cleaved Human ATP Citrate Lyase Bound to Tartrate and ADP | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [1] |
| PDB Sequence |
SAKAISEQTG
11 KELLYKFICT21 TSAIQNRFKY31 ARVTPDTDWA41 RLLQDHPWLL51 SQNLVVKPDQ 61 LIKRRGKLGL71 VGVNLTLDGV81 KSWLKPRLGQ91 EATVGKATGF101 LKNFLIEPFV 111 PHSQAEEFYV121 CIYATREGDY131 VLFHHAQKLL153 VGVDEKLNPE163 DIKKHLLVHA 173 PEDKKEILAS183 FISGLFNFYE193 DLYFTYLEIN203 PLVVTKDGVY213 VLDLAAKVDA 223 TADYICKVKW233 GDIEFPPPFG243 REAYPEEAYI253 ADLDAKSGAS263 LKLTLLNPKG 273 RIWTMVAGGG283 ASVVYSDTIC293 DLGGVNELAN303 YGEYSGAPSE313 QQTYDYAKTI 323 LSLMTREKHP333 DGKILIIGGS343 IANFTNVAAT353 FKGIVRAIRD363 YQGPLKEHEV 373 TIFVRRGGPN383 YQEGLRVMGE393 VGKTTGIPIH403 VFGTETHMTA413 IVGMALGHRP 423 IPENLYFQ
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| PDB ID: 5TDM TEV Cleaved Human ATP Citrate Lyase Bound to 4R-Hydroxycitrate and ADP | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [1] |
| PDB Sequence |
SAKAISEQTG
11 KELLYKFICT21 TSAIQNRFKY31 ARVTPDTDWA41 RLLQDHPWLL51 SQNLVVKPDQ 61 LIKRRGKLGL71 VGVNLTLDGV81 KSWLKPRLGQ91 EATVGKATGF101 LKNFLIEPFV 111 PHSQAEEFYV121 CIYATREGDY131 VLFHHEGGVD141 VGAKAQKLLV154 GVDEKLNPED 164 IKKHLLVHAP174 EDKKEILASF184 ISGLFNFYED194 LYFTYLEINP204 LVVTKDGVYV 214 LDLAAKVDAT224 ADYICKVKWG234 DIEFPPPFGR244 EAYPEEAYIA254 DLDAKSGASL 264 KLTLLNPKGR274 IWTMVAGGGA284 SVVYSDTICD294 LGGVNELANY304 GEYSGAPSEQ 314 QTYDYAKTIL324 SLMTREKHPD334 GKILIIGGSI344 ANFTNVAATF354 KGIVRAIRDY 364 QGPLKEHEVT374 IFVRRGGPNY384 QEGLRVMGEV394 GKTTGIPIHV404 FGTETHMTAI 414 VGMALGHRPI424 PENLYFQ
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Binding of hydroxycitrate to human ATP-citrate lyase. Acta Crystallogr D Struct Biol. 2017 Aug 1;73(Pt 8):660-671. | ||||
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