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 diphosphate | Ligand Info | |||
| Canonical SMILES | C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N | ||||
| InChI | 1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 | ||||
| InChIKey | XTWYTFMLZFPYCI-KQYNXXCUSA-N | ||||
| PubChem Compound ID | 6022 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6UUW Structure of human ATP citrate lyase E599Q mutant in complex with Mg2+, citrate, ATP and CoA | ||||||
| Method | Electron microscopy | Resolution | 2.85 Å | Mutation | Yes | [1] |
| PDB Sequence |
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 HRPIPNQPPT430 AGKSTTLFSR495 HTKAIVWGMQ505 TRAVQGMLDF515 DYVCSRDEPS 525 VAAMVYPFTG535 DHKQKFYWGH545 KEILIPVFKN555 MADAMRKHPE565 VDVLINFASL 575 RSAYDSTMET585 MNYAQIRTIA595 IIAQGIPEAL605 TRKLIKKADQ615 KGVTIIGPAT 625 VGGIKPGCFK635 IGNTGGMLDN645 ILASKLYRPG655 SVAYVSRSGG665 MSNELNNIIS 675 RTTDGVYEGV685 AIGGDRYPGS695 TFMDHVLRYQ705 DTPGVKMIVV715 LGEIGGTEEY 725 KICRGIKEGR735 LTKPIVCWCI745 GTCATMFSSE755 VQFGHAGACA765 NQASETAVAK 775 NQALKEAGVF785 VPRSFDELGE795 IIQSVYEDLV805 ANGVIVPAQE815 VPPPTVPMDY 825 SWARELGLIR835 KPASFMTSIC845 DERGQELIYA855 GMPITEVFKE865 EMGIGGVLGL 875 LWFQKRLPKY885 SCQFIEMCLM895 VTADHGPAVS905 GAHNTIICAR915 AGKDLVSSLT 925 SGLLTIGDRF935 GGALDAAAKM945 FSKAFDSGII955 PMEFVNKMKK965 EGKLIMGIGH 975 RVKSINNPDM985 RVQILKDYVR995 QHFPATPLLD1005 YALEVEKITT1015 SKKPNLILNV 1025 DGLIGVAFVD1035 MLRNCGSFTR1045 EEADEYIDIG1055 ALNGIFVLGR1065 SMGFIGHYLD 1075 QKRLKQGLYR1085 HPWDDISYVL1095 PEHM
|
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|
||||||
| PDB ID: 6O0H Cryo-EM structure of human ATP-citrate lyase in complex with inhibitor NDI-091143 | ||||||
| Method | Electron microscopy | Resolution | 3.67 Å | Mutation | No | [2] |
| PDB Sequence |
SAKAISEQTG
11 KELLYKFICT21 TSAIQNRFKY31 ARVTPDTDWA41 RLLQDHPWLL51 SQNLVVKPDQ 61 LIKRRGKLGL71 VGVNLTLDGV81 KSWLKPRLGQ91 EATVGKATGF101 LKNFLIEPFV 111 PHSQAEEFYV121 CIYATREGDY131 VLFHHEGGVD141 VGDVDAKAQK151 LLVGVDEKLN 161 PEDIKKHLLV171 HAPEDKKEIL181 ASFISGLFNF191 YEDLYFTYLE201 INPLVVTKDG 211 VYVLDLAAKV221 DATADYICKV231 KWGDIEFPPP241 FGREAYPEEA251 YIADLDAKSG 261 ASLKLTLLNP271 KGRIWTMVAG281 GGASVVYSDT291 ICDLGGVNEL301 ANYGEYSGAP 311 SEQQTYDYAK321 TILSLMTREK331 HPDGKILIIG341 GSIANFTNVA351 ATFKGIVRAI 361 RDYQGPLKEH371 EVTIFVRRGG381 PNYQEGLRVM391 GEVGKTTGIP401 IHVFGTETHM 411 TAIVGMALGH421 RPIPGKSTTL492 FSRHTKAIVW502 GMQTRAVQGM512 LDFDYVCSRD 522 EPSVAAMVYP532 FTGDHKQKFY542 WGHKEILIPV552 FKNMADAMRK562 HPEVDVLINF 572 ASLRSAYDST582 METMNYAQIR592 TIAIIAEGIP602 EALTRKLIKK612 ADQKGVTIIG 622 PATVGGIKPG632 CFKIGNTGGM642 LDNILASKLY652 RPGSVAYVSR662 SGGMSNELNN 672 IISRTTDGVY682 EGVAIGGDRY692 PGSTFMDHVL702 RYQDTPGVKM712 IVVLGEIGGT 722 EEYKICRGIK732 EGRLTKPIVC742 WCIGTCATMF752 QASETAVAKN776 QALKEAGVFV 786 PRSFDELGEI796 IQSVYEDLVA806 NGVIVPAQEV816 PPPTVPMDYS826 WARELGLIRK 836 PASFMTSICD846 ERGQELIYAG856 MPITEVFKEE866 MGIGGVLGLL876 WFQKRLPKYS 886 CQFIEMCLMV896 TADHGPAVSG906 AHNTIICARA916 GKDLVSSLTS926 GLLTIGDRFG 936 GALDAAAKMF946 SKAFDSGIIP956 MEFVNKMKKE966 GKLIMGIGHR976 VKSINNPDMR 986 VQILKDYVRQ996 HFPATPLLDY1006 ALEVEKITTS1016 KKPNLILNVD1026 GLIGVAFVDM 1036 LRNCGSFTRE1046 EADEYIDIGA1056 LNGIFVLGRS1066 MGFIGHYLDQ1076 KRLKQGLYRH 1086 PWDDISYVLP1096 EHM
|
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|
|
||||||
| PDB ID: 6QFB Structure of the human ATP citrate lyase holoenzyme in complex with citrate, coenzyme A and Mg.ADP | ||||||
| Method | X-ray diffraction | Resolution | 3.25 Å | Mutation | No | [3] |
| PDB Sequence |
SAKAISEQTG
11 KELLYKFICT21 TSAIQNRFKY31 ARVTPDTDWA41 RLLQDHPWLL51 SQNLVVKPDQ 61 LIKRRGKLGL71 VGVNLTLDGV81 KSWLKPRLGQ91 EATVGKATGF101 LKNFLIEPFV 111 PHSQAEEFYV121 CIYATREGDY131 VLFHHEGGVD141 VGDVDAKAQK151 LLVGVDEKLN 161 PEDIKKHLLV171 HAPEDKKEIL181 ASFISGLFNF191 YEDLYFTYLE201 INPLVVTKDG 211 VYVLDLAAKV221 DATADYICKV231 KWGDIEFPPP241 FGREAYPEEA251 YIADLDAKSG 261 ASLKLTLLNP271 KGRIWTMVAG281 GGASVVYSDT291 ICDLGGVNEL301 ANYGEYSGAP 311 SEQQTYDYAK321 TILSLMTREK331 HPDGKILIIG341 GSIANFTNVA351 ATFKGIVRAI 361 RDYQGPLKEH371 EVTIFVRRGG381 PNYQEGLRVM391 GEVGKTTGIP401 IHVFGTETHM 411 TAIVGMALGH421 RPIPKSTTLF493 SRHTKAIVWG503 MQTRAVQGML513 DFDYVCSRDE 523 PSVAAMVYPF533 TGDHKQKFYW543 GHKEILIPVF553 KNMADAMRKH563 PEVDVLINFA 573 SLRSAYDSTM583 ETMNYAQIRT593 IAIIAEGIPE603 ALTRKLIKKA613 DQKGVTIIGP 623 ATVGGIKPGC633 FKIGNTGGML643 DNILASKLYR653 PGSVAYVSRS663 GGMSNELNNI 673 ISRTTDGVYE683 GVAIGGDRYP693 GSTFMDHVLR703 YQDTPGVKMI713 VVLGEIGGTE 723 EYKICRGIKE733 GRLTKPIVCW743 CIGTCATMFA768 SETAVAKNQA778 LKEAGVFVPR 788 SFDELGEIIQ798 SVYEDLVANG808 VIVPAQEVPP818 PTVPMDYSWA828 RELGLIRKPA 838 SFMTSICDER848 GQELIYAGMP858 ITEVFKEEMG868 IGGVLGLLWF878 QKRLPKYSCQ 888 FIEMCLMVTA898 DHGPAVSGAH908 NTIICARAGK918 DLVSSLTSGL928 LTIGDRFGGA 938 LDAAAKMFSK948 AFDSGIIPME958 FVNKMKKEGK968 LIMGIGHRVK978 SINNPDMRVQ 988 ILKDYVRQHF998 PATPLLDYAL1008 EVEKITTSKK1018 PNLILNVDGL1028 IGVAFVDMLR 1038 NCGSFTREEA1048 DEYIDIGALN1058 GIFVLGRSMG1068 FIGHYLDQKR1078 LKQGLYRHPW 1088 DDISYVLPE
|
|||||
|
|
GLU8
4.880
VAL56
3.359
LYS58
3.307
ILE63
4.442
LYS64
4.245
ARG65
3.433
ARG66
3.052
GLY67
2.784
LYS68
4.477
VAL72
3.951
VAL74
4.373
GLU108
4.530
|
|||||
| PDB ID: 6HXH Structure of the human ATP citrate lyase holoenzyme in complex with citrate, coenzyme A and Mg.ADP | ||||||
| Method | X-ray diffraction | Resolution | 3.30 Å | Mutation | No | [3] |
| PDB Sequence |
SAKAISEQTG
11 KELLYKFICT21 TSAIQNRFKY31 ARVTPDTDWA41 RLLQDHPWLL51 SQNLVVKPDQ 61 LIKRRGKLGL71 VGVNLTLDGV81 KSWLKPRLGQ91 EATVGKATGF101 LKNFLIEPFV 111 PHSQAEEFYV121 CIYATREGDY131 VLFHHEGGVD141 VGDVDAKAQK151 LLVGVDEKLN 161 PEDIKKHLLV171 HAPEDKKEIL181 ASFISGLFNF191 YEDLYFTYLE201 INPLVVTKDG 211 VYVLDLAAKV221 DATADYICKV231 KWGDIEFPPP241 FGREAYPEEA251 YIADLDAKSG 261 ASLKLTLLNP271 KGRIWTMVAG281 GGASVVYSDT291 ICDLGGVNEL301 ANYGEYSGAP 311 SEQQTYDYAK321 TILSLMTREK331 HPDGKILIIG341 GSIANFTNVA351 ATFKGIVRAI 361 RDYQGPLKEH371 EVTIFVRRGG381 PNYQEGLRVM391 GEVGKTTGIP401 IHVFGTETHM 411 TAIVGMALGH421 RPIKSTTLFS494 RHTKAIVWGM504 QTRAVQGMLD514 FDYVCSRDEP 524 SVAAMVYPFT534 GDHKQKFYWG544 HKEILIPVFK554 NMADAMRKHP564 EVDVLINFAS 574 LRSAYDSTME584 TMNYAQIRTI594 AIIAEGIPEA604 LTRKLIKKAD614 QKGVTIIGPA 624 TVGGIKPGCF634 KIGNTGGMLD644 NILASKLYRP654 GSVAYVSRSG664 GMSNELNNII 674 SRTTDGVYEG684 VAIGGDRYPG694 STFMDHVLRY704 QDTPGVKMIV714 VLGEIGGTEE 724 YKICRGIKEG734 RLTKPIVCWC744 IGTCATMFSS754 EVQFGHAGAC764 ANQASETAVA 774 KNQALKEAGV784 FVPRSFDELG794 EIIQSVYEDL804 VANGVIVPAQ814 EVPPPTVPMD 824 YSWARELGLI834 RKPASFMTSI844 CDERGQELIY854 AGMPITEVFK864 EEMGIGGVLG 874 LLWFQKRLPK884 YSCQFIEMCL894 MVTADHGPAV904 SGAHNTIICA914 RAGKDLVSSL 924 TSGLLTIGDR934 FGGALDAAAK944 MFSKAFDSGI954 IPMEFVNKMK964 KEGKLIMGIG 974 HRVKSINNPD984 MRVQILKDYV994 RQHFPATPLL1004 DYALEVEKIT1014 TSKKPNLILN 1024 VDGLIGVAFV1034 DMLRNCGSFT1044 REEADEYIDI1054 GALNGIFVLG1064 RSMGFIGHYL 1074 DQKRLKQGLY1084 RHPWDDISYV1094 LPE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ADP or .ADP2 or .ADP3 or :3ADP;style chemicals stick;color identity;select .A:56 or .A:58 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:72 or .A:74 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:113 or .A:118 or .A:139 or .A:140 or .A:203 or .A:204 or .A:215 or .A:216; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL56
3.195
LYS58
2.895
ILE63
3.638
LYS64
3.478
ARG65
2.813
ARG66
2.875
GLY67
3.186
LYS68
4.304
VAL72
3.304
VAL74
4.142
GLU108
3.845
PRO109
1.800
|
|||||
| PDB ID: 3PFF Truncated human atp-citrate lyase with ADP and tartrate bound | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [4] |
| PDB Sequence |
SAKAISEQTG
11 KELLYKFICT21 TSAIQNRFKY31 ARVTPDTDWA41 RLLQDHPWLL51 SQNLVVKPDQ 61 LIKRRGKLGL71 VGVNLTLDGV81 KSWLKPRLGQ91 EATVGKATGF101 LKNFLIEPFV 111 PHSQAEEFYV121 CIYATREGDY131 VLFHHEGGVD141 VGDVDAKAQK151 LLVGVDEKLN 161 PEDIKKHLLV171 HAPEDKKEIL181 ASFISGLFNF191 YEDLYFTYLE201 INPLVVTKDG 211 VYVLDLAAKV221 DATADYICKV231 KWGDIEFPPP241 FGREAYPEEA251 YIADLDAKSG 261 ASLKLTLLNP271 KGRIWTMVAG281 GGASVVYSDT291 ICDLGGVNEL301 ANYGEYSGAP 311 SEQQTYDYAK321 TILSLMTREK331 HPDGKILIIG341 GSIANFTNVA351 ATFKGIVRAI 361 RDYQGPLKEH371 EVTIFVRRGG381 PNYQEGLRVM391 GEVGKTTGIP401 IHVFGTETHM 411 TAIVGMALGH421 RPIPGKSTTL492 FSRHTKAIVW502 GMQTRAVQGM512 LDFDYVCSRD 522 EPSVAAMVYP532 FTGDHKQKFY542 WGHKEILIPV552 FKNMADAMRK562 HPEVDVLINF 572 ASLRSAYDST582 METMNYAQIR592 TIAIIAEGIP602 EALTRKLIKK612 ADQKGVTIIG 622 PATVGGIKPG632 CFKIGNTGGM642 LDNILASKLY652 RPGSVAYVSR662 SGGMSNELNN 672 IISRTTDGVY682 EGVAIGGDRY692 PGSTFMDHVL702 RYQDTPGVKM712 IVVLGEIGGT 722 EEYKICRGIK732 EGRLTKPIVC742 WCIGTCATMQ767 ASETAVAKNQ777 ALKEAGVFVP 787 RSFDELGEII797 QSVYEDLVAN807 GVIVP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ADP or .ADP2 or .ADP3 or :3ADP;style chemicals stick;color identity;select .A:8 or .A:56 or .A:58 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:72 or .A:74 or .A:108 or .A:109 or .A:110 or .A:111 or .A:113 or .A:118 or .A:139 or .A:140 or .A:203 or .A:204 or .A:215 or .A:216; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLU8
4.820
VAL56
3.218
LYS58
2.649
ILE63
4.320
LYS64
4.185
ARG65
3.444
ARG66
2.787
GLY67
2.678
LYS68
4.544
VAL72
4.181
VAL74
4.526
GLU108
4.576
|
|||||
| PDB ID: 5TDF TEV Cleaved Human ATP Citrate Lyase Bound to 4S hydroxycitrate | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [5] |
| PDB Sequence |
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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ADP or .ADP2 or .ADP3 or :3ADP;style chemicals stick;color identity;select .A:8 or .A:27 or .A:56 or .A:58 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:72 or .A:74 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:113 or .A:118 or .A:139 or .A:203 or .A:204 or .A:215 or .A:216; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLU8
4.956
ASN27
4.873
VAL56
2.536
LYS58
2.088
ILE63
4.158
LYS64
4.259
ARG65
3.230
ARG66
1.576
GLY67
1.969
LYS68
3.933
VAL72
2.493
VAL74
3.387
|
|||||
| PDB ID: 5TDZ TEV Cleaved Human ATP Citrate Lyase Bound to Tartrate and ADP | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [5] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ADP or .ADP2 or .ADP3 or :3ADP;style chemicals stick;color identity;select .A:8 or .A:27 or .A:56 or .A:58 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:72 or .A:74 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:113 or .A:115 or .A:118 or .A:203 or .A:204 or .A:215 or .A:216; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLU8
4.816
ASN27
4.927
VAL56
2.620
LYS58
2.420
ILE63
4.202
LYS64
3.422
ARG65
2.144
ARG66
2.037
GLY67
1.906
LYS68
3.214
VAL72
2.640
VAL74
3.408
|
|||||
| 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 | [5] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ADP or .ADP2 or .ADP3 or :3ADP;style chemicals stick;color identity;select .A:8 or .A:27 or .A:56 or .A:58 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:72 or .A:74 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:113 or .A:115 or .A:118 or .A:139 or .A:140 or .A:203 or .A:204 or .A:215 or .A:216 or .A:217; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLU8
3.977
ASN27
4.873
VAL56
2.616
LYS58
1.767
ILE63
4.365
LYS64
4.107
ARG65
2.865
ARG66
2.010
GLY67
1.985
LYS68
3.378
VAL72
2.376
VAL74
3.422
GLU108
3.459
PRO109
1.927
|
|||||
| PDB ID: 5TES TEV Cleaved Human ATP Citrate Lyase Bound to Citrate and ADP | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [5] |
| PDB Sequence |
SAKAISEQTG
11 KELLYKFICT21 TSAIQNRFKY31 ARVTPDTDWA41 RLLQDHPWLL51 SQNLVVKPDQ 61 LIKRRGKLGL71 VGVNLTLDGV81 KSWLKPRLGQ91 EATVGKATGF101 LKNFLIEPFV 111 PHSQAEEFYV121 CIYATREGDY131 VLFHHEGGVD141 VKAQKLLVGV156 DEKLNPEDIK 166 KHLLVHAPED176 KKEILASFIS186 GLFNFYEDLY196 FTYLEINPLV206 VTKDGVYVLD 216 LAAKVDATAD226 YICKVKWGDI236 EFPPPFGREA246 YPEEAYIADL256 DAKSGASLKL 266 TLLNPKGRIW276 TMVAGGGASV286 VYSDTICDLG296 GVNELANYGE306 YSGAPSEQQT 316 YDYAKTILSL326 MTREKHPDGK336 ILIIGGSIAN346 FTNVAATFKG356 IVRAIRDYQG 366 PLKEHEVTIF376 VRRGGPNYQE386 GLRVMGEVGK396 TTGIPIHVFG406 TETHMTAIVG 416 MALGHRPIPE426 NLYFQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ADP or .ADP2 or .ADP3 or :3ADP;style chemicals stick;color identity;select .A:8 or .A:12 or .A:27 or .A:56 or .A:58 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:72 or .A:74 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:113 or .A:115 or .A:118 or .A:139 or .A:140 or .A:203 or .A:204 or .A:206 or .A:215 or .A:216 or .A:217; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLU8
3.969
LYS12
4.642
ASN27
4.880
VAL56
2.608
LYS58
1.660
ILE63
4.274
LYS64
3.963
ARG65
2.985
ARG66
1.854
GLY67
1.936
LYS68
3.925
VAL72
2.542
VAL74
3.560
GLU108
3.175
PRO109
2.029
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Molecular basis for acetyl-CoA production by ATP-citrate lyase. Nat Struct Mol Biol. 2020 Jan;27(1):33-41. | ||||
| REF 2 | An allosteric mechanism for potent inhibition of human ATP-citrate lyase. Nature. 2019 Apr;568(7753):566-570. | ||||
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