Structure of PDB 1vrg Chain C Binding Site BS02

Receptor Information
>1vrg Chain C (length=515) Species: 243274 (Thermotoga maritima MSB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSLRDKIEELKKIEKEIEQGGGPEKVEKQHRAGKLTAWERLELLLDPGTF
VEIDKFVEHRNTYFGLDKVKLPRDGVITGVGEINGRKVAVFSQDFTVMGG
SLGEMHAKKIVKLLDLALKMGIPVIGINDSGGARIQEGVDALAGYGEIFL
RNTLASGVVPQITVIAGPCAGGAVYSPALTDFIVMVDQTARMFITGPNVI
KAVTGEEISQEDLGGAMVHNQKSGNAHFLADNDEKAMSLVRTLLSYLPSN
NAEEPPVEDPDTSLETPEDILDILPDNPNKGYDVRDVIKRVVDHGEFFEV
QPYFAKNIVIGFARIQGKTVGIVANQPSVLAGVLDIDSSDKAARFIRFLD
AFNIPILTFVDTPGYLPGVAQEHGGIIRHGAKLLYAYSEATVPKITVILR
KAYGGAYIAMGSKHLGADMVLAWPSAEIAVMGPEGAANIIFKREIEASSN
PEETRRKLIEEYKQQFANPYIAASRGYVDMVIDPRETRKYIMRALEVCET
KVEYRPKKKHGNIPL
Ligand information
Ligand IDBCT
InChIInChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-1
InChIKeyBVKZGUZCCUSVTD-UHFFFAOYSA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(=O)(O)[O-]
CACTVS 3.341OC([O-])=O
ACDLabs 10.04[O-]C(=O)O
FormulaC H O3
NameBICARBONATE ION
ChEMBL
DrugBank
ZINC
PDB chain1vrg Chain C Residue 518 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1vrg Crystal structure of propionyl-CoA carboxylase, beta subunit (TM0716) from THERMOTOGA MARITIMA at 2.30 A resolution
Resolution2.3 Å
Binding residue
(original residue number in PDB)		D276 N277
Binding residue
(residue number reindexed from 1)		D276 N277
Annotation score5
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

View graph for
Molecular Function
External links
PDB RCSB:1vrg, PDBe:1vrg, PDBj:1vrg
PDBsum1vrg
PubMed
UniProtQ9WZH5

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