Structure of PDB 4kdr Chain A Binding Site BS01

Receptor Information
>4kdr Chain A (length=208) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HNVDHEEIAKFEAVASRWWDLEGEFKPLHRINPLRLGYIAERAGGLFGKK
VLDVGCGGGILAESMAREGATVTGLDMGFEPLQVAKLHALESGIQVDYVQ
ETVEEHAAKHAGQYDVVTCMEMLEHVPDPQSVVRACAQLVKPGGDVFFST
LNRNGVKKFIKPAELLGWVDQTSLKERHITGLHYNPITNTFKLGPGVDVN
YMLHTQNK
Ligand information
Ligand IDSAH
InChIInChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
InChIKeyZJUKTBDSGOFHSH-WFMPWKQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
CACTVS 3.341N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
ACDLabs 10.04O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N
FormulaC14 H20 N6 O5 S
NameS-ADENOSYL-L-HOMOCYSTEINE
ChEMBLCHEMBL418052
DrugBankDB01752
ZINCZINC000004228232
PDB chain4kdr Chain A Residue 301 [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]
PDB4kdr Crystal Structure of the UBIG/SAH complex
Resolution2.003 Å
Binding residue
(original residue number in PDB)		I17 F20 L37 R44 G64 C65 D85 M86 M129 E130
Binding residue
(residue number reindexed from 1)		I8 F11 L28 R35 G55 C56 D76 M77 M120 E121
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.222: 2-polyprenyl-6-hydroxyphenol methylase.
2.1.1.64: 3-demethylubiquinol 3-O-methyltransferase.
Gene Ontology
Molecular Function
GO:0010420 3,4-dihydroxy-5-polyprenylbenzoic acid O-methyltransferase activity
GO:0061542 3-demethylubiquinol-n 3-O-methyltransferase activity
Biological Process
GO:0006744 ubiquinone biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4kdr, PDBe:4kdr, PDBj:4kdr
PDBsum4kdr
PubMed
UniProtP17993|UBIG_ECOLI Ubiquinone biosynthesis O-methyltransferase (Gene Name=ubiG)

[Back to BioLiP]