Structure of PDB 7azu Chain A Binding Site BS01

Receptor Information
>7azu Chain A (length=230) Species: 35841 (Caldibacillus thermoamylovorans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QQVIKDLFYVVPLSRNCEKIYKNKTHILLGISPFNSKFSQNYIHQLIDWS
SKNFKNVTVLLAGDEAKNLLEALGTPTTKAERKVRKEIRRHFRFSEEALR
KNGREIDIYTFSDFKNNKIYNEVYQNVIYYFEKDEKFRKSCLAMSHDALS
SAAKSLNMEDIEITDNMLFHAVKYVLAELPFFLSGASILGYKESVLAYHR
PWKLGEKIKNSEFYIKMSDNQGYIILKQIN
Ligand information
Ligand ID0RE
InChIInChI=1S/C6H14O2/c1-2-3-4-6(8)5-7/h6-8H,2-5H2,1H3/t6-/m0/s1
InChIKeyFHKSXSQHXQEMOK-LURJTMIESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCC(CO)O
OpenEye OEToolkits 1.7.6CCCC[C@@H](CO)O
CACTVS 3.370CCCC[CH](O)CO
CACTVS 3.370CCCC[C@H](O)CO
ACDLabs 12.01OCC(O)CCCC
FormulaC6 H14 O2
Name(2S)-hexane-1,2-diol
ChEMBL
DrugBank
ZINCZINC000002539390
PDB chain7azu 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

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PDB7azu Bypassing the requirement for aminoacyl-tRNA by a cyclodipeptide synthase enzyme.
Resolution1.801 Å
Binding residue
(original residue number in PDB)		L62 A63 E179 F183 Y199
Binding residue
(residue number reindexed from 1)		L61 A62 E178 F182 Y198
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016740 transferase activity
GO:0016755 aminoacyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:7azu, PDBe:7azu, PDBj:7azu
PDBsum7azu
PubMed33937777
UniProtA0A090KS30

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