Structure of PDB 4n5i Chain X Binding Site BS01

Receptor Information
>4n5i Chain X (length=311) Species: 568704 (Lacticaseibacillus rhamnosus Lc 705) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAMLAKVQASWAQTAARDKARYADERVPEDVHWETEYRYEQSADPQQTLN
LYYPAKRRNATMPTVIDIHGGGWFYGDRNLNRNYCRYLASQGYAVMGMGY
RLLPDVDLRGQIQDIFASLRWLSHFGPQRGFDLDHVLLTGDSAGGHLASL
VACIQQSAELQELFGVSRVNFNFTLVALVCPVAEPSKLPEAAGDMSDMAA
FYLDKLSGGDQALVDHLNFSQVVKGLDLPPFMLIGGQNDSFYLQSQALLK
VFDANHVTYTTKLWPASAGPHLKHVFNVQHWEWPESIETNLEMLRTFDAL
SKQQDQAEENE
Ligand information
Ligand ID2HD
InChIInChI=1S/C19H41O4P/c1-4-7-10-11-12-13-16-24(20)23-18-19(22-15-9-6-3)17-21-14-8-5-2/h19,24H,4-18H2,1-3H3/t19-/m1/s1
InChIKeyNQMHEQXQHWVUHF-LJQANCHMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCCCCCP(=O)OCC(COCCCC)OCCCC
CACTVS 3.385CCCCCCCC[P@H](=O)OC[C@@H](COCCCC)OCCCC
CACTVS 3.385CCCCCCCC[PH](=O)OC[CH](COCCCC)OCCCC
ACDLabs 12.01O=P(OCC(OCCCC)COCCCC)CCCCCCCC
OpenEye OEToolkits 1.7.6CCCCCCCC[P@@H](=O)OC[C@@H](COCCCC)OCCCC
FormulaC19 H41 O4 P
Name(2R)-2,3-dibutoxypropyl (R)-octylphosphinate
ChEMBL
DrugBank
ZINCZINC000098208175
PDB chain4n5i Chain X Residue 401 [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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PDB4n5i Crystal Structure of a C8-C4 Sn3 Inhibited Esterase B from Lactobacillus Rhamnosis
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G75 G76 S146 A147 M202 Y206 H278 Q283
Binding residue
(residue number reindexed from 1)		G71 G72 S142 A143 M198 Y202 H274 Q279
Annotation score1
External links