Structure of PDB 4jmb Chain A Binding Site BS02

Receptor Information

>4jmb Chain A (length=289) Species: 285006 (Saccharomyces cerevisiae RM11-1a)

LVHVASVEKGRSYEDFQKVYNAIALKLREDDEYDNYIGYGPVLVRLAWHI
SGTWDKHDNTGGSYGGTYRFKKEFNDPSNAGLQNGFKFLEPIHKEFPWIS
SGDLFSLGGVTAVQEMQGPKIPWRCGRVDTPEDTTPDNGRLPDADKDAGY
VRTFFQRLNMNDREVVALMGAHALGKTHLKNSGYEGGGANNVFTNEFYLN
LLNEDWKLEKNDANNEQWDSKSGYMMLPTDYSLIQDPKYLSIVKEYANDQ
DKFFKDFSKAFEKLLENGITFPKDAPSPFIFKTLEEQGL

Ligand information

• Ligand ID: 1LW
• InChI: InChI=1S/C11H12N2S/c12-10-7-3-1-2-4-9(7)13-11-8(10)5-6-14-11/h5-6H,1-4H2,(H2,12,13)
• InChIKey: PMWMMNQYOBSEDT-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: c1csc2c1c(c3c(n2)CCCC3)N
  CACTVS 3.370: Nc1c2CCCCc2nc3sccc13
  ACDLabs 12.01: n1c3c(c(c2c1scc2)N)CCCC3
• Formula: C11 H12 N2 S
• Name: 5,6,7,8-tetrahydrothieno[2,3-b]quinolin-4-amine
• ChEMBL: CHEMBL3605836
• ZINC: ZINC000000346401
• PDB chain: 4jmb Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4jmb Docking to a water-filled model binding site in Cytochrome c Peroxidase
• Resolution: 1.3 Å
• Binding residue (original residue number in PDB): H175 A176 L177 G178 G191 M228 D233
• Binding residue (residue number reindexed from 1): H172 A173 L174 G175 G188 M225 D230
• Annotation score: 1

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:4jmb, PDBe:4jmb, PDBj:4jmb
• PDBsum: 4jmb
• UniProt: B3LRE1