Structure of PDB 6z69 Chain A Binding Site BS01

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 ID

HEE

InChI

InChI=1S/C8H19O3P/c1-3-5-6-7-8-12(9,10)11-4-2/h3-8H2,1-2H3,(H,9,10)

InChIKey

XPLOQMVUXWZLET-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	CCCCCCP(=O)(O)OCC
OpenEye OEToolkits 1.5.0	CCCCCC[P@](=O)(O)OCC
CACTVS 3.341	CCCCCC[P](O)(=O)OCC
ACDLabs 10.04	O=P(O)(OCC)CCCCCC
CACTVS 3.341	CCCCCC[P@@](O)(=O)OCC

Formula

C8 H19 O3 P

Name

N-HEXYLPHOSPHONATE ETHYL ESTER

PDB chain

6z69 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	6z69 Crystal structures of a novel family IV esterase in free and substrate-bound form.
Resolution	1.81 Å
Binding residue (original residue number in PDB)	G127 G128 Y139 S202 G203 Y233 H338
Binding residue (residue number reindexed from 1)	G116 G117 Y128 S191 G192 Y222 H327
Annotation score	1

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
PDBsum	6z69
PubMed	33342083
UniProt	A0A1M6Y2K1

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