Structure of PDB 3oqj Chain A Binding Site BS01

Receptor Information
>3oqj Chain A (length=213) Species: 279010 (Bacillus licheniformis DSM 13 = ATCC 14580) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FKTETLTQNCNEILKRRRHVLVGISPFNSRFSEDYIHRLIAWAVREFQSV
SVLLAGKEAANLLEALGTPHGKAERKVRKEVSRNRRFAEKALEAHGGNPE
DIHTFSDFANQTAYRNLRMEVEAAFFDQTHFRNACLEMSHAAILGVEVSA
DMLELAVEYVIAELPFFIAAPDILGVEETLLAYHRPWKLGEQISRNEFAV
KMRPNQGYLMVSE
Ligand information
Ligand ID3CX
InChIInChI=1S/C9H19NO4S/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8/h8-11H,1-7H2,(H,12,13,14)/t9-/m0/s1
InChIKeyINEWUCPYEUEQTN-VIFPVBQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C1CCC(CC1)NCC(CS(=O)(=O)O)O
ACDLabs 12.01O=S(=O)(O)CC(O)CNC1CCCCC1
CACTVS 3.370O[C@@H](CNC1CCCCC1)C[S](O)(=O)=O
CACTVS 3.370O[CH](CNC1CCCCC1)C[S](O)(=O)=O
FormulaC9 H19 N O4 S
Name(2S)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid
ChEMBL
DrugBank
ZINCZINC000002168583
PDB chain3oqj Chain A Residue 258 [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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PDB3oqj Structural basis for nonribosomal peptide synthesis by an aminoacyl-tRNA synthetase paralog.
Resolution2.399 Å
Binding residue
(original residue number in PDB)		Y180 E184 R206
Binding residue
(residue number reindexed from 1)		Y159 E163 R185
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.2.22: cyclo(L-leucyl-L-leucyl) synthase.
Gene Ontology
Molecular Function
GO:0016740 transferase activity
GO:0016755 aminoacyltransferase activity
Biological Process
GO:0046148 pigment biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3oqj, PDBe:3oqj, PDBj:3oqj
PDBsum3oqj
PubMed21325056
UniProtQ65EX3|CDLS_BACLD Cyclo(L-leucyl-L-leucyl) synthase (Gene Name=yvmC)

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