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 | (-)-Hydroxycitrate | Ligand Info | |||
| Canonical SMILES | C(C(=O)O)C(C(C(=O)O)O)(C(=O)O)O | ||||
| InChI | 1S/C6H8O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13)/t3-,6+/m1/s1 | ||||
| InChIKey | ZMJBYMUCKBYSCP-CVYQJGLWSA-N | ||||
| PubChem Compound ID | 185620 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5TDF TEV Cleaved Human ATP Citrate Lyase Bound to 4S hydroxycitrate | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [1] |
| PDB Sequence |
> Chain A
SAKAISEQTG 11 KELLYKFICT21 TSAIQNRFKY31 ARVTPDTDWA41 RLLQDHPWLL51 SQNLVVKPDQ 61 LIKRRGKLGL71 VGVNLTLDGV81 KSWLKPRLGQ91 EATVGKATGF101 LKNFLIEPFV 111 PHSQAEEFYV121 CIYATREGDY131 VLFHHEGGAQ150 KLLVGVDEKL160 NPEDIKKHLL 170 VHAPEDKKEI180 LASFISGLFN190 FYEDLYFTYL200 EINPLVVTKD210 GVYVLDLAAK 220 VDATADYICK230 VKWGDIEFPP240 PFGREAYPEE250 AYIADLDAKS260 GASLKLTLLN 270 PKGRIWTMVA280 GGGASVVYSD290 TICDLGGVNE300 LANYGEYSGA310 PSEQQTYDYA 320 KTILSLMTRE330 KHPDGKILII340 GGSIANFTNV350 AATFKGIVRA360 IRDYQGPLKE 370 HEVTIFVRRG380 GPNYQEGLRV390 MGEVGKTTGI400 PIHVFGTETH410 MTAIVGMALG 420 HRPIPENLYF430 Q> Chain B SKSTTLFSRH 496 TKAIVWGMQT506 RAVQGMLDFD516 YVCSRDEPSV526 AAMVYPFTGD536 HKQKFYWGHK 546 EILIPVFKNM556 ADAMRKHPEV566 DVLINFASLR576 SAYDSTMETM586 NYAQIRTIAI 596 IAEGIPEALT606 RKLIKKADQK616 GVTIIGPATV626 GGIKPGCFKI636 GNTGGMLDNI 646 LASKLYRPGS656 VAYVSRSGGM666 SNELNNIISR676 TTDGVYEGVA686 IGGDRYPGST 696 FMDHVLRYQD706 TPGVKMIVVL716 GEIGGTEEYK726 ICRGIKEGRL736 TKPIVCWCIG 746 TCATMFSSEV756 QFGAGACANQ767 ASETAVAKNQ777 ALKEAGVFVP787 RSFDELGEII 797 QSVYEDLVAN807 GVI
|
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|
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ALA280[A]
3.017
GLY281[A]
2.879
GLY282[A]
3.686
TYR307[A]
4.677
SER308[A]
2.369
GLY309[A]
2.123
ALA310[A]
3.338
GLY342[A]
4.945
SER343[A]
3.635
|
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| PDB ID: 5TET TEV Cleaved Human ATP Citrate Lyase Bound to 4S Hydroxycitrate | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [1] |
| PDB Sequence |
> Chain A
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> Chain B SKSTTLFSRH 496 TKAIVWGMQT506 RAVQGMLDFD516 YVCSRDEPSV526 AAMVYPFTGD536 HKQKFYWGHK 546 EILIPVFKNM556 ADAMRKHPEV566 DVLINFASLR576 SAYDSTMETM586 NYAQIRTIAI 596 IAEGIPEALT606 RKLIKKADQK616 GVTIIGPATV626 GGIKPGCFKI636 GNTGGMLDNI 646 LASKLYRPGS656 VAYVSRSGGM666 SNELNNIISR676 TTDGVYEGVA686 IGGDRYPGST 696 FMDHVLRYQD706 TPGVKMIVVL716 GEIGGTEEYK726 ICRGIKEGRL736 TKPIVCWCIG 746 TCATMFSSEV756 QFGHAGACAN766 QASETAVAKN776 QALKEAGVFV786 PRSFDELGEI 796 IQSVYEDLVA806 NGVI
|
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ALA280[A]
3.080
GLY281[A]
2.887
GLY282[A]
4.581
TYR307[A]
4.551
SER308[A]
2.384
GLY309[A]
2.018
ALA310[A]
3.130
GLY342[A]
4.866
SER343[A]
3.640
|
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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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