Structure of PDB 5u5x Chain A Binding Site BS02

Receptor Information

>5u5x Chain A (length=289) Species: 285006 (Saccharomyces cerevisiae RM11-1a)

LVHVASVEKGRSYEDFQKVYNAIALKLREDDEYDNYIGYGPVLVRLAWHI
SGTWDKHDNTGGSYGGTYRFKKEFNDPSNAGLQNGFKFLEPIHKEFPWIS
SGDLFSLGGVTAVQEMQGPKIPWRCGRVDTPEDTTPDNGRLPDADKDAGY
VRTFFQRLNMNDREVVALMGAHALGKTHLKNSGYEGGGANNVFTNEFYLN
LLNEDWKLEKNDANNEQWDSKSGYMMLPTDYSLIQDPKYLSIVKEYANDQ
DKFFKDFSKAFEKLLENGITFPKDAPSPFIFKTLEEQGL

Ligand information

• Ligand ID: TP5
• InChI: InChI=1S/C5H6N2S/c6-5(7)4-1-2-8-3-4/h1-3H,(H3,6,7)
• InChIKey: JKCKRNYECSTMLV-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: [H]/N=C(\c1ccsc1)/N
  ACDLabs 10.04: [N@H]=C(N)c1ccsc1
  OpenEye OEToolkits 1.5.0: [H]N=C(c1ccsc1)N
  CACTVS 3.341: NC(=N)c1cscc1
• Formula: C5 H6 N2 S
• Name: THIOPHENE-3-CARBOXIMIDAMIDE
• ZINC: ZINC000000161834
• PDB chain: 5u5x Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5u5x Testing inhomogeneous solvation theory in structure-based ligand discovery.
• Resolution: 1.55 Å
• Binding residue (original residue number in PDB): H175 M228 M229 D233
• Binding residue (residue number reindexed from 1): H172 M225 M226 D230
• Annotation score: 1
• Binding affinity: MOAD: Kd=1.3uM

Enzymatic activity

• Catalytic site (original residue number in PDB): R48 H52 H175 D233
• Catalytic site (residue number reindexed from 1): R45 H49 H172 D230
• Enzyme Commision number: 1.11.1.-
  1.11.1.5: cytochrome-c peroxidase.

Gene Ontology

Molecular Function

• GO:0004601 peroxidase activity
• GO:0020037 heme binding

Biological Process

• GO:0006979 response to oxidative stress
• GO:0034599 cellular response to oxidative stress

External links

• PDB: RCSB:5u5x, PDBe:5u5x, PDBj:5u5x
• PDBsum: 5u5x
• PubMed: 28760952
• UniProt: B3LRE1