Structure of PDB 8ps1 Chain G Binding Site BS02

Receptor Information
>8ps1 Chain G (length=2034) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STRPLTLSHGSLEHVLLVPTASFFIASQLQEQFNKILPEPTEGFAADDEP
TTPAELVGKFLGYVSSLVEPSKVGQFDQVLNLCLTEFENCYLEGNDIHAL
AAKLLQENDTTLVKTKELIKNYITARIMAKRPFDKKSNSALFRAVGEGNA
QLVAIFGGQGNTDDYFEELRDLYQTYHVLVGDLIKFSAETLSELIRTTLD
AEKVFTQGLNILEWLENPSNTPDKDYLLSIPISCPLIGVIQLAHYVVTAK
LLGFTPGELRSYLKGATGHSQGLVTAVAIAETDSWESFFVSVRKAITVLF
FIGVRCYEAYPNTSLPPSILEDSLENNEGVPSPMLSISNLTQEQVQDYVN
KTNSHLPAGKQVEISLVNGAKNLVVSGPPQSLYGLNLTLRKAKAPSGLDQ
SRIPFSERKLKFSNRFLPVASPFHSHLLVPASDLINKDLVKNNVSFNAKD
IQIPVYDTFDGSDLRVLSGSISERIVDCIIRLPVKWETTTQFKATHILDF
GPGGASGLGVLTHRNKDGTGVRVIVAGTLDINPDDDYGFKQEIFDVTSNG
LKKNPNWLEEYHPKLIKNKSGKIFVETKFSKLIGRPPLLVPGMTPCTVSP
DFVAATTNAGYTIELAGGGYFSAAGMTAAIDSVVSQIEKGSTFGINLIYV
NPFMLQWGIPLIKELRSKGYPIQFLTIGAGVPSLEVASEYIETLGLKYLG
LKPGSIDAISQVINIAKAHPNFPIALQWTGGRGGGHHSFEDAHTPMLQMY
SKIRRHPNIMLIFGSGFGSADDTYPYLTGEWSTKFDYPPMPFDGFLFGSR
VMIAKEVKTSPDAKKCIAACTGVPDDKWEQTYKKPTGGIVTVRSEMGEPI
HKIATRGVMLWKEFDETIFNLPKNKLVPTLEAKRDYIISRLNADFQKPWF
ATVNGQARDLATMTYEEVAKRLVELMFIRSTNSWFDVTWRTFTGDFLRRV
EERFTKSKTLSLIQSYSLLDKPDEAIEKVFNAYPAAREQFLNAQDIDHFL
SMCQNPMQKPVPFVPVLDRRFEIFFKKDSLWQSEHLEAVVDQDVQRTCIL
HGPVAAQFTKVIDEPIKSIMDGIHDGHIKKLLHQYYGDDESKIPAVEYFG
GESPVEDSAVFKATSSTDEESWFKALAGSEINWRHASFLCSFITQDKMFV
SNPIRKVFKPSQGMVVEISNGNTSSKTVVTLSEPVQGELKPTVILKLLKE
NIIQMEMIENRTMDGKPVSLPLLYNFNPDNGFAPISEVMEDRNQRIKEMY
WKLWIDEPFNLDFDPRDVIKGKDFEITAKEVYDFTHAVGNNCEDFVSRPD
RTMLAPMDFAIVVGWRAIIKAIFPNTVDGDLLKLVHLSNGYKMIPGAKPL
QVGDVVSTTAVIESVVNQPTGKIVDVVGTLSRNGKPVMEVTSSFFYRGNY
TDFENTFQKTVEPVYQMHIKTSKDIAVLRSKEWFQLDDEDFDLLNKTLTF
ETETEVTFKNANIFSSVKCFGPIKVELPTKETVEIGIVDYEAGASHGNPV
VDFLKRNGSTLEQKVNLENPIPIAVLDSYTPSTNEPYARVSGDLNPIHVS
RHFASYANLPGTITHGMFSSASVRALIENWAADSVSSRVRGYTCQFVDMV
LPNTALKTSIQHVGMINGRKLIKFETRNEDDVVVLTGEAEIEQPVTTFVF
TGQGSQEQGMGMDLYKTSKAAQDVWNRADNHFKDTYGFSILDIVINNPVN
LTIHFGGEKGKRIRENYSAMIFETIVDGKLKTEKIFKEINEHSTSYTFRS
EKGLLSATQFTQPALTLMEKAAFEDLKSKGLIPADATFAGHSLGEYAALA
SLADVMSIESLVEVVFYRGMTMQVAVPRDELGRSNYGMIAINPGRVAASF
SQEALQYVVERVGKRTGWLVEIVNYNVENQQYVAAGDLRALDTVTNVLNF
IKLQKIDIIELQKSLSLEEVEGHLFEIIDEASKKSAVKPRPLKLERGFAC
IPLVGISVPFHSTYLMNGVKPFKSFLKKNIIKENVKVARLAGKYIPNLTA
KPFQVTKEYFQDVYDLTGSEPIKEIIDNWEKYEQ
Ligand information
Ligand IDCOA
InChIInChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
InChIKeyRGJOEKWQDUBAIZ-IBOSZNHHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 1.5.0CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS
ACDLabs 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC21 H36 N7 O16 P3 S
NameCOENZYME A
ChEMBLCHEMBL1213327
DrugBankDB01992
ZINCZINC000008551087
PDB chain8ps1 Chain G Residue 2102 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8ps1 Reconstruction of a fatty acid synthesis cycle from acyl carrier protein and cofactor structural snapshots.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		Q1669 H1807 X1808 M1854 A1856 N1858 R1861 N1890 Q1897 R1962 A1965 C1966 I1967 H1977
Binding residue
(residue number reindexed from 1)		Q1653 H1791 X1792 M1838 A1840 N1842 R1845 N1874 Q1881 R1946 A1949 C1950 I1951 H1961
Annotation score3
Enzymatic activity
Enzyme Commision number 1.3.1.9: enoyl-[acyl-carrier-protein] reductase (NADH).
2.3.1.38: [acyl-carrier-protein] S-acetyltransferase.
2.3.1.39: [acyl-carrier-protein] S-malonyltransferase.
2.3.1.86: fatty-acyl-CoA synthase system.
3.1.2.14: oleoyl-[acyl-carrier-protein] hydrolase.
4.2.1.59: 3-hydroxyacyl-[acyl-carrier-protein] dehydratase.
Gene Ontology
Molecular Function
GO:0004312 fatty acid synthase activity
GO:0004313 [acyl-carrier-protein] S-acetyltransferase activity
GO:0004314 [acyl-carrier-protein] S-malonyltransferase activity
GO:0004318 enoyl-[acyl-carrier-protein] reductase (NADH) activity
GO:0004321 fatty-acyl-CoA synthase activity
GO:0005515 protein binding
GO:0016297 fatty acyl-[ACP] hydrolase activity
GO:0016409 palmitoyltransferase activity
GO:0016491 oxidoreductase activity
GO:0016740 transferase activity
GO:0016787 hydrolase activity
GO:0016829 lyase activity
GO:0019171 (3R)-hydroxyacyl-[acyl-carrier-protein] dehydratase activity
GO:0141148 enoyl-[acyl-carrier-protein] reductase (NADPH) activity
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0042759 long-chain fatty acid biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005811 lipid droplet
GO:0005829 cytosol
GO:0005835 fatty acid synthase complex

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8ps1, PDBe:8ps1, PDBj:8ps1
PDBsum8ps1
PubMed37949058
UniProtP07149|FAS1_YEAST Fatty acid synthase subunit beta (Gene Name=FAS1)

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