Structure of PDB 1fj8 Chain B Binding Site BS01

Receptor Information

>1fj8 Chain B (length=403) Species: 562 (Escherichia coli)

KRAVITGLGIVSSIGNNQQEVLASLREGRSGITFSQELKDSGMRSHVWGN
VKLDTTGLIDRKVVRFMSDASIYAFLSMEQAIADAGLSPEAYQNNPRVGL
IAGSGGGSPRFQVFGADAMRGPRGLKAVGPYVVTKAMASGVSACLATPFK
IHGVNYSISSACATSAHCIGNAVEQIQLGKQDIVFAGGGEELCWEMACEF
DAMGALSTKYNDTPEKASRTYDAHRDGFVIAGGGGMVVVEELEHALARGA
HIYAEIVGYGATSDGADMVAPSGEGAVRCMKMAMHGVDTPIDYLNSHGTS
TPVGDVKELAAIREVFGDKSPAISATKAMTGHSLGAAGVQEAIYSLLMLE
HGFIAPSINIEELDEQAAGLNIVTETTDRELTTVMSNSFGFGGTNATLVM
RKL

Ligand information

• Ligand ID: CER
• InChI: InChI=1S/C12H19NO3/c1-2-3-4-5-6-7-8-10(14)11(15)9-12(13)16/h2-3,5-6,11,15H,4,7-9H2,1H3,(H2,13,16)/b3-2+,6-5+/t11-/m0/s1
• InChIKey: QEPYZBPOTYDXNA-FECJWDPASA-N
• SMILES:
  CACTVS 3.341: CC=CCC=CCCC(=O)[CH](O)CC(N)=O
  CACTVS 3.341: C/C=C/C/C=C/CCC(=O)[C@@H](O)CC(N)=O
  OpenEye OEToolkits 1.5.0: C\C=C\C\C=C\CCC(=O)[C@H](CC(=O)N)O
  OpenEye OEToolkits 1.5.0: CC=CCC=CCCC(=O)C(CC(=O)N)O
  ACDLabs 10.04: O=C(N)CC(O)C(=O)CC/C=C/C/C=C/C
• Formula: C12 H19 N O3
• Name: (2S, 3R)-3-HYDROXY-4-OXO-7,10-TRANS,TRANS-DODECADIENAMIDE;
  CERULENIN
• ZINC: ZINC000003872002
• PDB chain: 1fj8 Chain B Residue 500

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1fj8 Inhibition of beta-ketoacyl-acyl carrier protein synthases by thiolactomycin and cerulenin. Structure and mechanism.
• Resolution: 2.27 Å
• Binding residue (original residue number in PDB): G106 G107 A162 C163 E200 F201 H298 H333 F390 G391 F392
• Binding residue (residue number reindexed from 1): G105 G106 A161 C162 E199 F200 H297 H332 F389 G390 F391
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): C163 H298 E309 K328 H333 F390 F392
• Catalytic site (residue number reindexed from 1): C162 H297 E308 K327 H332 F389 F391
• Enzyme Commision number: 2.3.1.41: beta-ketoacyl-[acyl-carrier-protein] synthase I.

Gene Ontology

Molecular Function

• GO:0004315 3-oxoacyl-[acyl-carrier-protein] synthase activity
• GO:0016746 acyltransferase activity
• GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups

Biological Process

• GO:0006633 fatty acid biosynthetic process
• GO:0044281 small molecule metabolic process
• GO:1903966 monounsaturated fatty acid biosynthetic process

Cellular Component

• GO:0005737 cytoplasm
• GO:0005829 cytosol

External links

• PDB: RCSB:1fj8, PDBe:1fj8, PDBj:1fj8
• PDBsum: 1fj8
• PubMed: 11050088
• UniProt: P0A953|FABB_ECOLI 3-oxoacyl-[acyl-carrier-protein] synthase 1 (Gene Name=fabB)