Structure of PDB 1vrg Chain E Binding Site BS01

Receptor Information

>1vrg Chain E (length=515) Species: 243274 (Thermotoga maritima MSB8)

MSLRDKIEELKKIEKEIEQGGGPEKVEKQHRAGKLTAWERLELLLDPGTF
VEIDKFVEHRNTYFGLDKVKLPRDGVITGVGEINGRKVAVFSQDFTVMGG
SLGEMHAKKIVKLLDLALKMGIPVIGINDSGGARIQEGVDALAGYGEIFL
RNTLASGVVPQITVIAGPCAGGAVYSPALTDFIVMVDQTARMFITGPNVI
KAVTGEEISQEDLGGAMVHNQKSGNAHFLADNDEKAMSLVRTLLSYLPSN
NAEEPPVEDPDTSLETPEDILDILPDNPNKGYDVRDVIKRVVDHGEFFEV
QPYFAKNIVIGFARIQGKTVGIVANQPSVLAGVLDIDSSDKAARFIRFLD
AFNIPILTFVDTPGYLPGVAQEHGGIIRHGAKLLYAYSEATVPKITVILR
KAYGGAYIAMGSKHLGADMVLAWPSAEIAVMGPEGAANIIFKREIEASSN
PEETRRKLIEEYKQQFANPYIAASRGYVDMVIDPRETRKYIMRALEVCET
KVEYRPKKKHGNIPL

Ligand information

• Ligand ID: BCT
• InChI: InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-1
• InChIKey: BVKZGUZCCUSVTD-UHFFFAOYSA-M
• SMILES:
  OpenEye OEToolkits 1.5.0: C(=O)(O)[O-]
  CACTVS 3.341: OC([O-])=O
  ACDLabs 10.04: [O-]C(=O)O
• Formula: C H O3
• Name: BICARBONATE ION
• PDB chain: 1vrg Chain E Residue 516

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1vrg Crystal structure of propionyl-CoA carboxylase, beta subunit (TM0716) from THERMOTOGA MARITIMA at 2.30 A resolution
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): G196 P197 N198 V199
• Binding residue (residue number reindexed from 1): G196 P197 N198 V199
• Annotation score: 5

Enzymatic activity

• Catalytic site (original residue number in PDB): A133 G171 G172 Y365 G405 A406
• Catalytic site (residue number reindexed from 1): A133 G171 G172 Y365 G405 A406
• Enzyme Commision number: 6.4.1.2: acetyl-CoA carboxylase.

Gene Ontology

Molecular Function

• GO:0004658 propionyl-CoA carboxylase activity
• GO:0016874 ligase activity
• GO:0046872 metal ion binding

External links

• PDB: RCSB:1vrg, PDBe:1vrg, PDBj:1vrg
• PDBsum: 1vrg
• UniProt: Q9WZH5