Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T08922 | Target Info | |||
| Target Name | Acetyl-CoA carboxylase 2 (ACACB) | ||||
| Synonyms | Acetyl-Coenzyme A carboxylase beta; Acetyl CoA carboxylase beta; ACCbeta; ACC2; ACC-beta; ACACB | ||||
| Target Type | Successful Target | ||||
| Gene Name | ACACB | ||||
| Biochemical Class | Carbon-carbon ligase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Soraphen A | Ligand Info | |||
| Canonical SMILES | CC1C=CC(C(CCCCC(OC(=O)C(C2(C(C(C(C1O2)C)O)OC)O)C)C3=CC=CC=C3)OC)OC | ||||
| InChI | 1S/C29H44O8/c1-18-16-17-24(34-5)23(33-4)15-11-10-14-22(21-12-8-7-9-13-21)36-28(31)20(3)29(32)27(35-6)25(30)19(2)26(18)37-29/h7-9,12-13,16-20,22-27,30,32H,10-11,14-15H2,1-6H3/b17-16+/t18-,19-,20+,22-,23-,24+,25-,26-,27+,29+/m0/s1 | ||||
| InChIKey | WPMGNXPRKGXGBO-OFQQMTDKSA-N | ||||
| PubChem Compound ID | 5281897 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3JRX Crystal structure of the BC domain of ACC2 in complex with soraphen A | ||||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [1] |
| PDB Sequence |
DLHRDFTVAS
246 PAEFVTRFGG256 DRVIEKVLIA266 NNGIAAVKCM276 RSIRRWAYEM286 FRNERAIRFV 296 VMVTPEDLKA306 NAEYIKMADH316 YVPVPGGPNN326 NNYANVELIV336 DIAKRIPVQA 346 VWAGWGHASE356 NPKLPELLCK366 NGVAFLGPPS376 EAMWALGDKI386 ASTVVAQTLQ 396 VPTLPWSGSG406 LTVEWQGKRI422 SVPEDVYDKG432 CVKDVDEGLE442 AAERIGFPLM 452 IKASEGGGGK462 GIRKAESAED472 FPILFRQVQS482 EIPGSPIFLM492 KLAQHARHLE 502 VQILADQYGN512 AVSLFGRDCS522 IQRRHQKIVE532 EAPATIAPLA542 IFEFMEQCAI 552 RLAKTVGYVS562 AGTVEYLYSQ572 DGSFHFLELN582 PRLQVEHPCT592 EMIADVNLPA 602 AQLQIAMGVP612 LHRLKDIRLL622 YGESPWGVTP632 ISFETPSNPP642 LARGHVIAAR 652 ITSSGTVQEL672 NFRSSKNVWG682 YFSVASQFGH702 CFSWGENREE712 AISNMVVALK 722 ELSIRGDFRT732 TVEYLINLLE742 TESFQNNDID752 TGWLDY
|
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|
|
ILE270
3.994
VAL273
3.754
LYS274
3.089
ARG277
3.172
SER278
2.663
ARG281
3.972
PRO590
3.728
CYS591
4.936
GLU593
2.793
MET594
3.527
ASP597
4.326
VAL598
3.487
|
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| PDB ID: 3GID The biotin carboxylase (BC) domain of human Acetyl-CoA Carboxylase 2 (ACC2) in complex with Soraphen A | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [2] |
| PDB Sequence |
DFTVASPAEF
250 VTRFGGDRVI260 EKVLIANNGI270 AAVKCMRSIR280 RWAYEMFRNE290 RAIRFVVMVT 300 PEDLKANAEY310 IKMADHYVPV320 PGGPNNNNYA330 NVELIVDIAK340 RIPVQAVWAG 350 WGHASENPKL360 PELLCKNGVA370 FLGPPSEAMW380 ALGDKIASTV390 VAQTLQVPTL 400 PWSGSGLTVE410 KGCVKDVDEG440 LEAAERIGFP450 LMIKASEGKG463 IRKAESAEDF 473 PILFRQVQSE483 IPGSPIFLMK493 LAQHARHLEV503 QILADQYGNA513 VSLFGRDCSI 523 QHQKIVEEAP535 ATIAPLAIFE545 FMEQCAIRLA555 KTVGYVSAGT565 VEYLYSQDGS 575 FHFLELNPRL585 QVEHPCTEMI595 ADVNLPAAQL605 QIAMGVPLHR615 LKDIRLLYGE 625 SPWGVTPISF635 ETPSNPPLAR645 GHVIAARITS655 GTVQELNFRS676 SKNVWGYFSV 686 ASQFGHCFSW706 GENREEAISN716 MVVALKELSI726 RTTVEYLINL740 LETESFQNND 750
|
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|
|
ILE270
4.291
VAL273
3.987
LYS274
3.101
ARG277
2.806
SER278
2.637
ARG281
3.652
PRO590
3.738
CYS591
4.698
GLU593
2.680
MET594
3.592
ASP597
3.950
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Molecular mechanism for the regulation of human ACC2 through phosphorylation by AMPK. Biochem Biophys Res Commun. 2010 Jan 1;391(1):187-92. | ||||
| REF 2 | Synthesis and characterization of a BODIPY-labeled derivative of Soraphen A that binds to acetyl-CoA carboxylase. Bioorg Med Chem Lett. 2009 May 15;19(10):2804-7. | ||||
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