Structure of PDB 6ybq Chain L Binding Site BS01

Receptor Information
>6ybq Chain L (length=210) Species: 272630 (Methylorubrum extorquens AM1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PEPEGPVAHRLAAVAAAIDHKLNIRKRGISGQMRDPSLLTFQRERVVVLS
GQRFNVTVDPDGDDLLVTFDDGTTAPVRSAWRPGAPVWSGTVGDQSVAIQ
VRPLLNGVFLQHAGAAAEARVFTRREAELADLMPVKENAGSGKQLLCPMP
GLVKQIMVSEGQEVKNGEPLAIVEAMKMENVLRAERDGTISKIAAKEGDS
LAVDAVILEF
Ligand information
Ligand IDBTI
InChIInChI=1S/C10H16N2O2S/c13-5-3-1-2-4-8-9-7(6-15-8)11-10(14)12-9/h5,7-9H,1-4,6H2,(H2,11,12,14)/t7-,8-,9-/m0/s1
InChIKeyARDNWGMSCXSPBF-CIUDSAMLSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O=CCCCC[CH]1SC[CH]2NC(=O)N[CH]12
CACTVS 3.341O=CCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
OpenEye OEToolkits 1.5.0C1[C@H]2[C@@H]([C@@H](S1)CCCCC=O)NC(=O)N2
ACDLabs 10.04O=C1NC2C(SCC2N1)CCCCC=O
OpenEye OEToolkits 1.5.0C1C2C(C(S1)CCCCC=O)NC(=O)N2
FormulaC10 H16 N2 O2 S
Name5-(HEXAHYDRO-2-OXO-1H-THIENO[3,4-D]IMIDAZOL-6-YL)PENTANAL
ChEMBL
DrugBankDB07497
ZINCZINC000036470912
PDB chain6ybq Chain L Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6ybq A new-to-nature carboxylation module to improve natural and synthetic CO2 fixation
Resolution1.96 Å
Binding residue
(original residue number in PDB)		M632 K633
Binding residue
(residue number reindexed from 1)		M176 K177
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G540
Catalytic site (residue number reindexed from 1) G84
Enzyme Commision number 6.4.1.3: propionyl-CoA carboxylase.
Gene Ontology
Molecular Function
GO:0004658 propionyl-CoA carboxylase activity
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0046872 metal ion binding
Biological Process
GO:0016042 lipid catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6ybq, PDBe:6ybq, PDBj:6ybq
PDBsum6ybq
PubMed
UniProtC5AWU5

[Back to BioLiP]