Structure of PDB 3gt4 Chain A Binding Site BS01

Receptor Information

>3gt4 Chain A (length=279) Species: 37998 (Parengyodontium album)

AAQTNAPWGLARISSTSPGTSTYYYDESAGQGSCVYVIDTGIEASHPEFE
GRAQMVKTYYYSSRDGNGHGTHCAGTVGSRTYGVAKKTQLFGVKVLDDNG
SGQYSTIIAGMDFVASDKNNRNCPKGVVASLSLGGGYSSSVNSAAARLQS
SGVMVAVAAGNNNADARNYSPASEPSVCTVGASDRYDRRSSFSNYGSVLD
IFGPGTDILSTWIGGSTRSISGTSMATPHVAGLAAYLMTLGKTTAASACR
YIADTANKGDLSNIPFGTVNLLAYNNYQA

Ligand information

• Ligand ID: I3C
• InChI: InChI=1S/C8H4I3NO4/c9-3-1(7(13)14)4(10)6(12)5(11)2(3)8(15)16/h12H2,(H,13,14)(H,15,16)
• InChIKey: JEZJSNULLBSYHV-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1(c(c(c(c(c1I)N)I)C(=O)O)I)C(=O)O
  CACTVS 3.341: Nc1c(I)c(C(O)=O)c(I)c(C(O)=O)c1I
  ACDLabs 10.04: Ic1c(C(=O)O)c(I)c(c(I)c1N)C(=O)O
• Formula: C8 H4 I3 N O4
• Name: 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid;
  5-Amino-2,4,6-triiodoisophthalic acid
• ZINC: ZINC000004806327
• PDB chain: 3gt4 Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3gt4 The magic triangle goes MAD: experimental phasing with a bromine derivative
• Resolution: 1.76 Å
• Binding residue (original residue number in PDB): K258 G259
• Binding residue (residue number reindexed from 1): K258 G259
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D39 H69 N161 S224
• Catalytic site (residue number reindexed from 1): D39 H69 N161 S224
• Enzyme Commision number: 3.4.21.64: peptidase K.

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:3gt4, PDBe:3gt4, PDBj:3gt4
• PDBsum: 3gt4
• PubMed: 20382990
• UniProt: P06873|PRTK_PARAQ Proteinase K (Gene Name=PROK)