Structure of PDB 4jmz Chain A Binding Site BS02

Receptor Information

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

LVHVASVEKGRSYEDFQKVYNAIALKLREDDEYDNYIGYGPVLVRLAWHI
SGTWDKHDNTGGSYGGTYRFKKEFNDPSNAGLQNGFKFLEPIHKEFPWIS
SGDLFSLGGVTAVQEMQGPKIPWRCGRVDTPEDTTPDNGRLPDADKDAGY
VRTFFQRLNMNDREVVALMGAHALGKTHLKNSGYEGGGANNVFTNEFYLN
LLNEDWKLEKNDANNEQWDSKSGYMMLPTDYSLIQDPKYLSIVKEYANDQ
DKFFKDFSKAFEKLLENGITFPKDAPSPFIFKTLEEQGL

Ligand information

• Ligand ID: 1M2
• InChI: InChI=1S/C8H9N3/c1-9-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,9,10,11)
• InChIKey: ALBBQFWHUCTZFM-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: n2c1ccccc1nc2NC
  CACTVS 3.370
  OpenEye OEToolkits 1.7.6: CNc1[nH]c2ccccc2n1
• Formula: C8 H9 N3
• Name: N-methyl-1H-benzimidazol-2-amine
• ZINC: ZINC000000039693
• PDB chain: 4jmz Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4jmz Roles for ordered and bulk solvent in ligand recognition and docking in two related cavities.
• Resolution: 1.82 Å
• Binding residue (original residue number in PDB): H175 L177 G178 K179 T180 G191 L230 D233
• Binding residue (residue number reindexed from 1): H172 L174 G175 K176 T177 G188 L227 D230
• Annotation score: 1
• Binding affinity: MOAD: Kd=288uM

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:4jmz, PDBe:4jmz, PDBj:4jmz
• PDBsum: 4jmz
• PubMed: 23874896
• UniProt: B3LRE1