Structure of PDB 1qz3 Chain A Binding Site BS01

Receptor Information
>1qz3 Chain A (length=309) Species: 405212 (Alicyclobacillus acidocaldarius) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLDPVIQQVLDQLNRMPAPDYKHLSAQQFRSQQSLFPPVKKEPVAEVREF
DMDLPGRTLKVRMYRPEGVEPPYPALVYYHGGGWVVGDLETHDPVCRVLA
KDGRAVVFSVDYRLAPEHKFPAAVEDAYDALQWIAERAADFHLDPARIAV
GGDSAGGNLAAVTSILAKERGGPALAFQLLIYPSTGYDPAHPPASIEENA
EGYLLTGGMSLWFLDQYLNSLEELTHPWFSPVLYPDLSGLPPAYIATAQY
DPLRDVGKLYAEALNKAGVKVEIENFEDLIHGFAQFYSLSPGATKALVRI
AEKLRDALA
Ligand information
Ligand IDHDS
InChIInChI=1S/C16H34O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h2-16H2,1H3,(H,17,18,19)
InChIKeySSILHZFTFWOUJR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCCS(=O)(=O)O
CACTVS 3.341CCCCCCCCCCCCCCCC[S](O)(=O)=O
ACDLabs 10.04O=S(=O)(O)CCCCCCCCCCCCCCCC
FormulaC16 H34 O3 S
Name1-HEXADECANOSULFONIC ACID
ChEMBLCHEMBL1208309
DrugBankDB02776
ZINCZINC000006845885
PDB chain1qz3 Chain A Residue 400 [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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PDB1qz3 A substrate-induced switch in the reaction mechanism of a thermophilic esterase: kinetic evidences and structural basis.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Q13 F30 L36 G83 G84 S155 A156 M210 F214 H282
Binding residue
(residue number reindexed from 1)		Q12 F29 L35 G82 G83 S154 A155 M209 F213 H281
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G83 G84 S155 S185 H192 D252 H282
Catalytic site (residue number reindexed from 1) G82 G83 S154 S184 H191 D251 H281
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0034338 short-chain carboxylesterase activity

View graph for
Molecular Function
External links
PDB RCSB:1qz3, PDBe:1qz3, PDBj:1qz3
PDBsum1qz3
PubMed14617621
UniProtQ7SIG1

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