Structure of PDB 4hx2 Chain A Binding Site BS04

Receptor Information

>4hx2 Chain A (length=274) Species: 1402 (Bacillus licheniformis)

AQTVPYGIPLIKADKVQAQGFKGANVKVAVLDTGIQASHPDLNVVGGASF
VAGEAYNTDGNGHGTHVAGTVAALDNTTGVLGVAPSVSLYAVKVLNSSGS
GSYSGIVSGIEWATTNGMDVINMSLGGASGSTAMKQAVDNAYARGVVVVA
AAGNSGSSGNTNTIGYPAKYDSVIAVGAVDSNSNRASFSSVGAELEVMAP
GAGVYSTYPTNTYATLNGTSMASPHVAGAAALILSKHPNLSASQVRNRLS
STATYLGSSFYYGKGLINVEAAAQ

Ligand information

• Ligand ID: 1AX
• InChI: InChI=1S/C6H14O5/c7-1-5(9)3-11-4-6(10)2-8/h5-10H,1-4H2/t5-,6-/m1/s1
• InChIKey: GPLRAVKSCUXZTP-PHDIDXHHSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: C([C@H](COC[C@@H](CO)O)O)O
  CACTVS 3.370: OC[CH](O)COC[CH](O)CO
  CACTVS 3.370: OC[C@@H](O)COC[C@H](O)CO
  ACDLabs 12.01: OCC(O)COCC(O)CO
  OpenEye OEToolkits 1.7.6: C(C(COCC(CO)O)O)O
• Formula: C6 H14 O5
• Name: (2R,2'R)-3,3'-oxydipropane-1,2-diol
• ZINC: ZINC000001648173
• PDB chain: 4hx2 Chain A Residue 305

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4hx2 Mechanism of action of a Janus-faced single-domain protein inhibitor simultaneously targeting two peptidase classes
• Resolution: 2.25 Å
• Binding residue (original residue number in PDB): G118 M119 D120
• Binding residue (residue number reindexed from 1): G117 M118 D119
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D32 H64 N155 S221
• Catalytic site (residue number reindexed from 1): D32 H63 N154 S220
• Enzyme Commision number: 3.4.21.62: subtilisin.

Gene Ontology

Molecular Function

• GO:0004252 serine-type endopeptidase activity
• GO:0008236 serine-type peptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:4hx2, PDBe:4hx2, PDBj:4hx2
• PDBsum: 4hx2
• UniProt: Q9FDF2