Structure of PDB 6rop Chain D Binding Site BS01

Receptor Information
>6rop Chain D (length=852) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEEVVIAGMSGKLPESENLQEFWANLIGGVDMVTDDDRRWKAGLYGLPKR
SGKLKDLSKFDASFFGVHPKQAHTMDPQLRLLLEVSYEAIVDGGINPASL
RGTNTGVWVGVSGSEASEALSRDPETLLGYSMVGCQRAMMANRLSFFFDF
KGPSIALDTACSSSLLALQNAYQAIRSGECPAALVGGINLLLKPNTSVQF
MKLGMLSPDGTCRSFDDSGSGYCRSEAVVAVLLTKKSLARRVYATILNAG
TNTDGSKEQGVTFPSGEVQEQLICSLYQPAGLAPESLEYIEAHGTGTKVG
DPQELNGITRSLCAFRQAPLLIGSTKSNMGHPEPASGLAALTKVLLSLEH
GVWAPNLHFHNPNPEIPALLDGRLQVVDRPLPVRGGNVGINSFGFGGSNV
HVILQPNTRQAPAPTAHAALPHLLHASGRTLEAVQDLLEQGRQHSQDLAF
VSMLNDIAATPTAAMPFRGYTVLGVEGRVQEVQQVSTNKRPLWFICSGMG
TQWRGMGLSLMRLDSFRESILRSDEAVKPLGVKVSDLLLSTDERTFDDIV
HAFVSLTAIQIALIDLLTSVGLKPDGIIGHSLGEVACGYADGCLSQREAV
LAAYWRGQCIKDAHLPPGSMAAVGLSWEECKQRCPAGVVPACHNSEDTVT
ISGPQAAVNEFVEQLKQEGVFAKEVRTGGLAFHSYFMEGIAPTLLQALKK
VIREPRPRSARWLSTSIPEAQWQSSLARTSSAEYNVNNLVSPVLFQEALW
HIPEHAVVLEIAPHALLQAVLKRGVKSSCTIIPLMKRDHKDNLEFFLTNL
GKVHLTGINVNPNALFPPVEFPAPRGTPLISPHIKWDHSQTWDVPVAEDF
PN
Ligand information
Ligand IDOCA
InChIInChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)
InChIKeyWWZKQHOCKIZLMA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)CCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCC(=O)O
CACTVS 3.341CCCCCCCC(O)=O
FormulaC8 H16 O2
NameOCTANOIC ACID (CAPRYLIC ACID)
ChEMBLCHEMBL324846
DrugBankDB04519
ZINCZINC000001530416
PDB chain6rop Chain D Residue 901 [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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PDB6rop Type I fatty acid synthase trapped in the octanoyl-bound state.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		A160 C161 F200 G394 F395
Binding residue
(residue number reindexed from 1)		A160 C161 F200 G394 F395
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) C161 H293 K326 H331 F393 F395
Catalytic site (residue number reindexed from 1) C161 H293 K326 H331 F393 F395
Enzyme Commision number 1.1.1.100: 3-oxoacyl-[acyl-carrier-protein] reductase.
1.3.1.39: enoyl-[acyl-carrier-protein] reductase (NADPH, Re-specific).
2.3.1.38: [acyl-carrier-protein] S-acetyltransferase.
2.3.1.39: [acyl-carrier-protein] S-malonyltransferase.
2.3.1.41: beta-ketoacyl-[acyl-carrier-protein] synthase I.
2.3.1.85: fatty-acid 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:0004315 3-oxoacyl-[acyl-carrier-protein] synthase activity
GO:0016740 transferase activity
GO:0016746 acyltransferase activity
Biological Process
GO:0006633 fatty acid biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6rop, PDBe:6rop, PDBj:6rop
PDBsum6rop
PubMed31811668
UniProtP19096|FAS_MOUSE Fatty acid synthase (Gene Name=Fasn)

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