Structure of PDB 1ci9 Chain A Binding Site BS01

Receptor Information
>1ci9 Chain A (length=377) Species: 28095 (Burkholderia gladioli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AASLAARLDAVFDQALRERRLVGAVAIVARHGEILYRRAQGLADREAGRP
MREDTLFRLASVTKPIVALAVLRLVARGELALDAPVTRWLPEFRPRLADG
SEPLVTIHHLLTHTSGLGYWLLEGAGSVYDRLGISDGIDLRDFDLDENLR
RLASAPLSFAPGSGWQYSLALDVLGAVVERATGQPLAAAVDALVAQPLGM
RDCGFVSAEPERFAVPYHDGQPEPVRMRDGIEVPLPEGHGAAVRFAPSRV
FEPGAYPSGGAGMYGSADDVLRALEAIRANPGFLPETLADAARRDQAGVG
AETRGPGWGFGYLSAVLDDPAAAGTPQHAGTLQWGGVYGHSWFVDRALGL
SVLLLTNTAYEGMSGPLTIALRDAVYA
Ligand information
Ligand IDDFP
InChIInChI=1S/C6H15O3P/c1-5(2)8-10(7)9-6(3)4/h5-6,10H,1-4H3
InChIKeyBLKXLEPPVDUHBY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)O[PH](=O)OC(C)C
OpenEye OEToolkits 1.5.0CC(C)OP(=O)OC(C)C
ACDLabs 10.04O=P(OC(C)C)OC(C)C
FormulaC6 H15 O3 P
NameDIISOPROPYL PHOSPHONATE
ChEMBL
DrugBankDB04491
ZINCZINC000100018862
PDB chain1ci9 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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PDB1ci9 EstB from Burkholderia gladioli: a novel esterase with a beta-lactamase fold reveals steric factors to discriminate between esterolytic and beta-lactam cleaving activity
Resolution1.8 Å
Binding residue
(original residue number in PDB)		A74 S75 Y181 W348 G350 V351
Binding residue
(residue number reindexed from 1)		A60 S61 Y167 W334 G336 V337
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S75 K78 Y133 L135 I152 Y181 L183 D186 H253 W348 V351
Catalytic site (residue number reindexed from 1) S61 K64 Y119 L121 I138 Y167 L169 D172 H239 W334 V337
Enzyme Commision number 3.1.1.-
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Cellular Component
External links
PDB RCSB:1ci9, PDBe:1ci9, PDBj:1ci9
PDBsum1ci9
PubMed11847270
UniProtQ9KX40|ESTB_BURGA Esterase EstB (Gene Name=estB)

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