Structure of PDB 1hdh Chain A Binding Site BS03

Receptor Information
>1hdh Chain A (length=525) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KRPNFLVIVADDLGFSDIGAFGGEIATPNLDALAIAGLRLTDFHTASTCS
PTRSMLLTGTDHHIAGIGTMAEALTPELEGKPGYEGHLNERVVALPELLR
EAGYQTLMAGKWHLGLKPEQTPHARGFERSFSLLPGAANHYGFEPPYDES
TPRILKGTPALYVEDERYLDTLPEGFYSSDAFGDKLLQYLKERDQSRPFF
AYLPFSAPHWPLQAPREIVEKYRGRYDAGPEALRQERLARLKELGLVEAD
VEAHPVLALTREWEALEDEERAKSARAMEVYAAMVERMDWNIGRVVDYLR
RQGELDNTFVLFMSDNGAEGALLEAFPKFGPDLLGFLDRHYDNSLENIGR
ANSYVWYGPRWAQAATAPSRLYKAFTTQGGIRVPALVRYPRLSRQGAISH
AFATVMDVTPTLLDLAGVRHPGKRWRGREIAEPRGRSWLGWLSGETEAAH
DENTVTGWELFGMRAIRQGDWKAVYLPAPVGPATWQLYDLARDPGEIHDL
ADSQPGKLAELIEHWKRYVSETGVV
Ligand information
Ligand IDSO4
InChIInChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2
InChIKeyQAOWNCQODCNURD-UHFFFAOYSA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[O-]S(=O)(=O)[O-]
CACTVS 3.341[O-][S]([O-])(=O)=O
ACDLabs 10.04[O-]S([O-])(=O)=O
FormulaO4 S
NameSULFATE ION
ChEMBL
DrugBankDB14546
ZINC
PDB chain1hdh Chain A Residue 1531 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1hdh 1.3 A Structure of Arylsulfatase from Pseudomonas Aeruginosa Establishes the Catalytic Mechanism of Sulfate Ester Cleavage in the Sulfatase Family.
Resolution1.3 Å
Binding residue
(original residue number in PDB)		H452 T456
Binding residue
(residue number reindexed from 1)		H450 T454
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) D13 D14 C51 R55 K113 H115 A139 H211 D317 N318 K375
Catalytic site (residue number reindexed from 1) D11 D12 C49 R53 K111 H113 A137 H209 D315 N316 K373
Enzyme Commision number 3.1.6.1: arylsulfatase (type I).
Gene Ontology
Molecular Function
GO:0004065 arylsulfatase activity
GO:0008081 phosphoric diester hydrolase activity
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:1hdh, PDBe:1hdh, PDBj:1hdh
PDBsum1hdh
PubMed11435113
UniProtP51691|ARS_PSEAE Arylsulfatase (Gene Name=atsA)

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