Structure of PDB 3q6d Chain A Binding Site BS01

Receptor Information

>3q6d Chain A (length=355) Species: 198094 (Bacillus anthracis str. Ames)

NAMEKIERLRSAFDEAGIDGILLTNEHSRRYMANFTGTAGVVLISKKRAQ
FITDFRYVEQASKQAVGYEIVQHAGLIIDEVAKQVKELGIQKLGFEQDTL
TYSSYSAHKEAIDAEFIPTSGLVEKLRLIKTDSEIKILKEAAQIADAAFE
HILSFIRPGVSEIEVSNELEFFMRKQGATSSSFDIIVASGLRSALPHGVA
SEKVIETGDFVTLDFGAYYKGYCSDITRTIAVGEPSDKLKEIYNIVLEAQ
LRGVNGIKAGLTGREADALTRDYITEKGYGEYFGHSTGHGIGLEIHEAPG
LAFRSDTVLEPGMAVTVEPGIYIPGIGGVRIEDDIIVTSEGNEVITKSPK
ELIIL

Ligand information

• Ligand ID: CA
• InChI: InChI=1S/Ca/q+2
• InChIKey: BHPQYMZQTOCNFJ-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Ca++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Ca+2]
• Formula: Ca
• Name: CALCIUM ION
• DrugBank: DB14577
• PDB chain: 3q6d Chain A Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3q6d Xaa-Pro dipeptidase from Bacillus anthracis.
• Resolution: 1.97 Å
• Binding residue (original residue number in PDB): D212 D223 E330
• Binding residue (residue number reindexed from 1): D214 D225 E332
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H195 D212 D223 T225 H283 H287 H294 E316 Y320 R328 E330
• Catalytic site (residue number reindexed from 1): H197 D214 D225 T227 H285 H289 H296 E318 Y322 R330 E332
• Enzyme Commision number: 3.4.13.9: Xaa-Pro dipeptidase.

Gene Ontology

Molecular Function

• GO:0004177 aminopeptidase activity
• GO:0008235 metalloexopeptidase activity
• GO:0016805 dipeptidase activity
• GO:0046872 metal ion binding
• GO:0046914 transition metal ion binding
• GO:0102009 proline dipeptidase activity

External links

• PDB: RCSB:3q6d, PDBe:3q6d, PDBj:3q6d
• PDBsum: 3q6d
• UniProt: A0A6L7GZS1