2025-04-26_00000232|ligand|9L3S

Staphylococcus aureus lipase-Penfluridol complex (in space); X-ray diffraction 2.57Å

Protein #1 408 residues (94% resolved)

Raw Sequence ...

MNHKVHHHHHHMKANQVQPLNKYPVVFVHGFLGLVGDNAPALYPNYWGGNKFKVIEELRKQGYNVHQASVSAFGSNYDRAVQLYYYIKGGRVDYGAAHAAKYGHERYGKTYKGIMPNWEPGKKVHLVGHSMGGQTIRLMEEFLRNGNKEEIAYHQAHGGEISPLFTGGHNNMVASITTLATPHNGSQAADKFGNTEAVRKIMFALNRFMGNKYSNIDLGLTQWGFKQLPNESYIDYIKRVSKSKIWTSDDNAAYDLTLDGSAKLNNMTSMNPNITYTTYTGVSSHTGPLGYENPDLGTFFLMDTTSRIIGHDAREEWRKNDGVVPVISSLHPSNQPFVNVTNNEPATRRGIWQVKPILQGWDHVDFIGVDFLDFKRKGSELANFYIGIINDLLSVEATEGKGTQLKAS

Canonical Sequence ...

Non polymer #2 11A

InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)

SMILES: CCCCCCCCCCC(=O)O

CCCCCCCCCCC(=O)O

Non polymer #3 6NA

InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)

SMILES: CCCCCC(=O)O

CCCCCC(=O)O

Non polymer #4 A1L60

InChI=1S/C28H27ClF5NO/c29-26-12-7-21(18-25(26)28(32,33)34)27(36)13-16-35(17-14-27)15-1-2-24(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24,36H,1-2,13-17H2

SMILES: c1cc(ccc1C(CCCN2CCC(CC2)(c3ccc(c(c3)C(F)(F)F)Cl)O)c4ccc(cc4)F)F

c1cc(ccc1C(CCCN2CCC(CC2)(c3ccc(c(c3)C(F)(F)F)Cl)O)c4ccc(cc4)F)F

Non polymer #5 BUA

InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)

SMILES: CCCC(=O)O

CCCC(=O)O

Non polymer #6 CA

InChI=1S/Ca/q+2

SMILES: [Ca+2]

[Ca+2]

Non polymer #7 CL

InChI=1S/ClH/h1H/p-1

SMILES: [Cl-]

[Cl-]

Non polymer #8 FMT

InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)

SMILES: C(=O)O

C(=O)O

Non polymer #9 OCA

InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)

SMILES: CCCCCCCC(=O)O

CCCCCCCC(=O)O

Non polymer #10 PPI

InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)

SMILES: CCC(=O)O

CCC(=O)O

Non polymer #11 ZN

InChI=1S/Zn/q+2

SMILES: [Zn+2]

[Zn+2]

Biounit #1 homo-dimer

Reference