2024-06-01_00000055|ligand|8K7P

Staphylococcus aureus lipase -PSA complex; X-ray diffraction 2.19Å

Protein #1 408 residues (94% resolved)

Raw Sequence ...

MNHKVHHHHHHMKANQVQPLNKYPVVFVHGFLGLVGDNAPALYPNYWGGNKFKVIEELRKQGYNVHQASVSAFGSNYDRAVQLYYYIKGGRVDYGAAHAAKYGHERYGKTYKGIMPNWEPGKKVHLVGHSMGGQTIRLMEEFLRNGNKEEIAYHQAHGGEISPLFTGGHNNMVASITTLATPHNGSQAADKFGNTEAVRKIMFALNRFMGNKYSNIDLGLTQWGFKQLPNESYIDYIKRVSKSKIWTSDDNAAYDLTLDGSAKLNNMTSMNPNITYTTYTGVSSHTGPLGYENPDLGTFFLMDTTSRIIGHDAREEWRKNDGVVPVISSLHPSNQPFVNVTNNEPATRRGIWQVKPILQGWDHVDFIGVDFLDFKRKGSELANFYIGIINDLLSVEATEGKGTQLKAS

Canonical Sequence ...

Non polymer #2 4I1

InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12-

SMILES: CCCCCCCCCCC/C=CCCCCC(=O)O

CCCCCCCCCCC/C=CCCCCC(=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 ACY

InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)

SMILES: CC(=O)O

CC(=O)O

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 DAO

InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)

SMILES: CCCCCCCCCCCC(=O)O

CCCCCCCCCCCC(=O)O

Non polymer #9 FMT

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

SMILES: C(=O)O

C(=O)O

Non polymer #10 MG

InChI=1S/Mg/q+2

SMILES: [Mg+2]

[Mg+2]

Non polymer #11 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 #12 PPI

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

SMILES: CCC(=O)O

CCC(=O)O

Non polymer #13 ZN

InChI=1S/Zn/q+2

SMILES: [Zn+2]

[Zn+2]

Biounit #1 homo-dimer

Reference