Crystal structure of Human Serum Albumin complex with JMS-053

Center for Structural Genomics of Infectious Diseases (CSGID)

Structure of the Complex of an Iminopyridinedione Protein Tyrosine Phosphatase 4A3 Phosphatase Inhibitor with Human Serum Albumin.

DAHKSEVAHRFKDLGEENFKALVLIAFAQYLQQCPFEDHVKLVNEVTEFAKTCVADESAENCDKSLHTLFGDKLCTVATL
RETYGEMADCCAKQEPERNECFLQHKDDNPNLPRLVRPEVDVMCTAFHDNEETFLKKYLYEIARRHPYFYAPELLFFAKR
YKAAFTECCQAADKAACLLPKLDELRDEGKASSAKQRLKCASLQKFGERAFKAWAVARLSQRFPKAEFAEVSKLVTDLTK
VHTECCHGDLLECADDRADLAKYICENQDSISSKLKECCEKPLLEKSHCIAEVENDEMPADLPSLAADFVESKDVCKNYA
EAKDVFLGMFLYEYARRHPDYSVVLLLRLAKTYETTLEKCCAAADPHECYAKVFDEFKPLVEEPQNLIKQNCELFEQLGE
YKFQNALLVRYTKKVPQVSTPTLVEVSRNLGKVGSKCCKHPEAKRMPCAEDYLSVVLNQLCVLHEKTPVSDRVTKCCTES
LVNRRPCFSALEVDETYVPKEFNAETFTFHADICTLSEKERQIKKQTALVELVKHKPKATKEQLKAVMDDFAAFVEKCCK
ADDKETCFAEEGKKLVAASQAALGL

Prior to crystallization, protein was incubated with myristic acid (5 mM final concentration of fatty acid) for several hours at 37 oC. Then, 0.2 ul of 100 mg/ml protein in 25 mM Tris (pH 7.4) and 50 mM NaCl were mixed with 0.2 ul of the well condition (25% PEG 3350, 50 mM K2HPO4 at pH 7.0), the crystallization plate was incubated at 37oC for several days and, after growth of the first HSA crystals, the plate was transferred to RT. JMS-053 powder (~50 ug) was added to the crystallization drop containing crystals, and then incubated for 48 h before harvesting.

Center for Structural Genomics of Infectious Diseases
NIAID, National Institute of Allergy and Infectious Diseases

The fatty acid present in drug site 3 has been replaced by a PEG molecule and renamed as an unknown ligand (UNL).

National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)

U VALUES : WITH TLS ADDED HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

Albumin, HSA, Drug transport, JMS-053, Structural Genomics, Center for Structural Genomics of Infectious Diseases, CSGID, TRANSPORT PROTEIN