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 | 3-C-Carboxy-2-Deoxy-L-Threo-Pentaric Acid | 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-/m0/s1 | ||||
| InChIKey | ZMJBYMUCKBYSCP-DZSWIPIPSA-N | ||||
| PubChem Compound ID | 51381142 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5TE1 C20S, C293G Mutant N-terminal Human ATP Citrate Lyase Bound to 4R-Hydroxycitrate | ||||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | Yes | [1] |
| PDB Sequence |
SAKAISEQTG
11 KELLYKFIST21 TSAIQNRFKY31 ARVTPDTDWA41 RLLQDHPWLL51 SQNLVVKPDQ 61 LIKRRGKLGL71 VGVNLTLDGV81 KSWLKPRLGQ91 EATVGKATGF101 LKNFLIEPFV 111 PHSQAEEFYV121 CIYATREGDY131 VLFHHEAQKL152 LVGVDEKLNP162 EDIKKHLLVH 172 APEDKKEILA182 SFISGLFNFY192 EDLYFTYLEI202 NPLVVTKDGV212 YVLDLAAKVD 222 ATADYICKVK232 WGDIEFPPPF242 GREAYPEEAY252 IADLDAKSGA262 SLKLTLLNPK 272 GRIWTMVAGG282 GASVVYSDTI292 GDLGGVNELA302 NYGEYSGAPS312 EQQTYDYAKT 322 ILSLMTREKH332 PDGKILIIGG342 SIANFTNVAA352 TFKGIVRAIR362 DYQGPLKEHE 372 VTIFVRRGGP382 NYQEGLRVMG392 EVGKTTGIPI402 HVFGTETHMT412 AIVGMALGHR 422 PIPLQGKSTT491 LFSRHTKAIV501 WGMQTRAVQG511 MLDFDYVCSR521 DEPSVAAMVY 531 PFTGDHKQKF541 YWGHKEILIP551 VFKNMADAMR561 KHPEVDVLIN571 FASLRSAYDS 581 TMETMNYAQI591 RTIAIIAEGI601 PEALTRKLIK611 KADQKGVTII621 GPATVGGIKP 631 GCFKIGNTGG641 MLDNILASKL651 YRPGSVAYVS661 RSGGMSNELN671 NIISRTTDGV 681 YEGVAIGGDR691 YPGSTFMDHV701 LRYQDTPGVK711 MIVVLGEIGG721 TEEYKICRGI 731 KEGRLTKPIV741 CWCIGTCATM751 FSSEVQFGHA761 GACANQASET771 AVAKNQALKE 781 AGVFVPRSFD791 ELGEIIQSVY801 EDLVANGVIV811 PA
|
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|
ALA280
3.296
GLY281
2.844
GLY282
4.798
TYR307
4.183
SER308
2.496
GLY309
1.985
ALA310
3.220
PRO311
4.997
GLY342
4.973
SER343
3.612
ILE344
4.646
|
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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 |
> Chain A
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> Chain B KSTTLFSRHT 497 KAIVWGMQTR507 AVQGMLDFDY517 VCSRDEPSVA527 AMVYPFTGDH537 KQKFYWGHKE 547 ILIPVFKNMA557 DAMRKHPEVD567 VLINFASLRS577 AYDSTMETMN587 YAQIRTIAII 597 AEGIPEALTR607 KLIKKADQKG617 VTIIGPATVG627 GIKPGCFKIG637 NTGGMLDNIL 647 ASKLYRPGSV657 AYVSRSGGMS667 NELNNIISRT677 TDGVYEGVAI687 GGDRYPGSTF 697 MDHVLRYQDT707 PGVKMIVVLG717 EIGGTEEYKI727 CRGIKEGRLT737 KPIVCWCIGT 747 CATMFSSEVQ757 FGAGACANQA768 SETAVAKNQA778 LKEAGVFVPR788 SFDELGEIIQ 798 SVYEDLVANG808 VI
|
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|
ALA280[A]
2.998
GLY281[A]
2.793
GLY282[A]
3.802
TYR307[A]
4.410
SER308[A]
2.516
GLY309[A]
1.967
ALA310[A]
2.675
PRO311[A]
4.979
GLY342[A]
4.936
SER343[A]
3.866
|
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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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