Structure of PDB 2cfu Chain A Binding Site BS01

Receptor Information
>2cfu Chain A (length=627) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTAPKPPSAFTVEAQRRVEAELPFADRADFERADRGLIRRPERLLIRNPD
GSVAWQLGGYDFLLDGKPRDSINPSLQRQALLNLKYGLFEVAEGIYQVRG
FDLANITFIRGDSGWIVVDTLTTPATARAAYELVSRELGERPIRTVIYSH
AHADHFGGVRGLVEPQQVASGAVQIIAPAGFMEAAIVLAGNAMMRRATYQ
YGTQLPKGPQGQVDMAIGKGLARGPLSLLAPTRLIEGEGEDLVLDGVPFT
FQNTPGTESPAEMNIWLPRQKALLMAENVVGTLHNLYTLRGAEVRDALGW
SKYINQALHRFGRQAEVMFAVHNWPRWGNAEIVEVLEKQRDLYGYLHDQT
LHLANQGVTIGQVHNRLRLPPSLDQEWYDRGYHGSVSHNARAVLNRYLGY
YDGNPATLDPLSPEDSAGRYVEYMGGAERLLEQARASYARGEYRWVVEVV
NRLVFAEPDNRAARELQADALEQLGYQAENAGWRNSYLSAAYELRHGVPR
DQGSADALAAMDTGLLFDYLGVRLDAGAAEGKALSINLRLPDIGENYLLE
LKNSHLNNLRGVQSEDAGQTVSIDRADLNRLLLKEVSAVRLVFEGKLKSS
GNPLLLGQLFGMLGDFDFWFDIVTPAA
Ligand information
Ligand ID1DB
InChIInChI=1S/C10H22O3S/c1-2-3-4-5-6-7-8-9-10-14(11,12)13/h2-10H2,1H3,(H,11,12,13)
InChIKeyKVGOXGQSTGQXDD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCCCCCCS(=O)(=O)O
ACDLabs 10.04O=S(=O)(O)CCCCCCCCCC
CACTVS 3.341CCCCCCCCCC[S](O)(=O)=O
FormulaC10 H22 O3 S
Name1-DECANE-SULFONIC-ACID;
DECANE-1-SULFONIC ACID
ChEMBLCHEMBL1208302
DrugBankDB06893
ZINCZINC000001843748
PDB chain2cfu Chain A Residue 1655 [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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PDB2cfu The Crystal Structure of Sdsa1, an Alkylsulfatase from Pseudomonas Aeruginosa, Defines a Third Class of Sulfatases.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		H171 A172 D173 H306 N307 R312 R317 H405 A653 A654
Binding residue
(residue number reindexed from 1)		H152 A153 D154 H284 N285 R290 R295 H383 A626 A627
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.6.21: linear primary-alkylsulfatase.
Gene Ontology
Molecular Function
GO:0018741 linear primary-alkylsulfatase activity
GO:0046983 protein dimerization activity
Biological Process
GO:0018909 dodecyl sulfate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2cfu, PDBe:2cfu, PDBj:2cfu
PDBsum2cfu
PubMed16684886
UniProtQ9I5I9|LPAKS_PSEAE Linear primary-alkylsulfatase (Gene Name=sdsA1)

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