Structure of PDB 3hmj Chain G Binding Site BS01

Receptor Information
>3hmj Chain G (length=2033) 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
GESPVDSAVFKATSSTDEESWFKALAGSEINWRHASFLCSFITQDKMFVS
NPIRKVFKPSQGMVVEISNGNTSSKTVVTLSEPVQGELKPTVILKLLKEN
IIQMEMIENRTMDGKPVSLPLLYNFNPDNGFAPISEVMEDRNQRIKEMYW
KLWIDEPFNLDFDPRDVIKGKDFEITAKEVYDFTHAVGNNCEDFVSRPDR
TMLAPMDFAIVVGWRAIIKAIFPNTVDGDLLKLVHLSNGYKMIPGAKPLQ
VGDVVSTTAVIESVVNQPTGKIVDVVGTLSRNGKPVMEVTSSFFYRGNYT
DFENTFQKTVEPVYQMHIKTSKDIAVLRSKEWFQLDDEDFDLLNKTLTFE
TETEVTFKNANIFSSVKCFGPIKVELPTKETVEIGIVDYEAGASHGNPVV
DFLKRNGSTLEQKVNLENPIPIAVLDSYTPSTNEPYARVSGDLNPIHVSR
HFASYANLPGTITHGMFSSASVRALIENWAADSVSSRVRGYTCQFVDMVL
PNTALKTSIQHVGMINGRKLIKFETRNEDDVVVLTGEAEIEQPVTTFVFT
GQGSQEQGMGMDLYKTSKAAQDVWNRADNHFKDTYGFSILDIVINNPVNL
TIHFGGEKGKRIRENYSAMIFETIVDGKLKTEKIFKEINEHSTSYTFRSE
KGLLSATQFTQPALTLMEKAAFEDLKSKGLIPADATFAGHSLGEYAALAS
LADVMSIESLVEVVFYRGMTMQVAVPRDELGRSNYGMIAINPGRVAASFS
QEALQYVVERVGKRTGWLVEIVNYNVENQQYVAAGDLRALDTVTNVLNFI
KLQKIDIIELQKSLSLEEVEGHLFEIIDEASKKSAVKPRPLKLERGFACI
PLVGISVPFHSTYLMNGVKPFKSFLKKNIIKENVKVARLAGKYIPNLTAK
PFQVTKEYFQDVYDLTGSEPIKEIIDNWEKYEQ
Ligand information
Ligand IDFMN
InChIInChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
InChIKeyFVTCRASFADXXNN-SCRDCRAPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
ACDLabs 12.01N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
FormulaC17 H21 N4 O9 P
NameFLAVIN MONONUCLEOTIDE;
RIBOFLAVIN MONOPHOSPHATE
ChEMBLCHEMBL1201794
DrugBankDB03247
ZINCZINC000003831425
PDB chain3hmj Chain G Residue 3051 [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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PDB3hmj Multimeric options for the auto-activation of the Saccharomyces cerevisiae FAS type I megasynthase
Resolution4.0 Å
Binding residue
(original residue number in PDB)		P595 G596 M597 T598 N650 K706 G737 G738 S769 G770 G802 S803 M806 L1054
Binding residue
(residue number reindexed from 1)		P591 G592 M593 T594 N646 K702 G733 G734 S765 G766 G798 S799 M802 L1050
Annotation score1
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:3hmj, PDBe:3hmj, PDBj:3hmj
PDBsum3hmj
PubMed19679086
UniProtP07149|FAS1_YEAST Fatty acid synthase subunit beta (Gene Name=FAS1)

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