Structure of PDB 6z69 Chain A Binding Site BS02

Receptor Information
>6z69 Chain A (length=357) Species: 1848 (Pseudonocardia thermophila) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RRPGRLGDPDRCLRTDPRTDPRTVEALAPFGLDVNAAPAPIGPDAPREQQ
LEYAMGAEAAFEGVFAALMDGLDPVPGIERRTETISGPAGNEIKLYVHRP
AGAVGPLPGIFHIHGGGMVILQAAGPVYVRFRDELAATGTVVVGVEYRNG
AGVLGPHPFPAGLHDCAVALDWVHARRAELGISTLTVAGESGGGNLTLAT
AIRAKREGRLDAIDGVYALVPYISGMYGRSREEREAELPSLVECDGYFIS
CDLCAVFVEVYDPGTAHLTDPLAWPYHAAREDLVGLPPHVISVNEVDPLR
DEGLAYYRKLVEAGVEARSRVVPGACHAADMMFRKAAPDMYEATVQDIHD
FVTSLHR
Ligand information
Ligand IDHEE
InChIInChI=1S/C8H19O3P/c1-3-5-6-7-8-12(9,10)11-4-2/h3-8H2,1-2H3,(H,9,10)
InChIKeyXPLOQMVUXWZLET-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCCP(=O)(O)OCC
OpenEye OEToolkits 1.5.0CCCCCC[P@](=O)(O)OCC
CACTVS 3.341CCCCCC[P](O)(=O)OCC
ACDLabs 10.04O=P(O)(OCC)CCCCCC
CACTVS 3.341CCCCCC[P@@](O)(=O)OCC
FormulaC8 H19 O3 P
NameN-HEXYLPHOSPHONATE ETHYL ESTER
ChEMBLCHEMBL119521
DrugBankDB04321
ZINCZINC000005973159
PDB chain6z69 Chain A Residue 402 [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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PDB6z69 Crystal structures of a novel family IV esterase in free and substrate-bound form.
Resolution1.81 Å
Binding residue
(original residue number in PDB)		Y64 A71 F72
Binding residue
(residue number reindexed from 1)		Y53 A60 F61
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity

View graph for
Molecular Function
External links
PDB RCSB:6z69, PDBe:6z69, PDBj:6z69
PDBsum6z69
PubMed33342083
UniProtA0A1M6Y2K1

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