Structure of PDB 4cyr Chain A Binding Site BS01

Receptor Information
>4cyr Chain A (length=526) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KRPNFLVIVADDLGFSDIGTFGGEIATPNLDALAIAGLRLTDFHTASAAS
PTRSMLLTGTDHHIAGIGTMAEALTPELEGKPGYEGHLNERVVALPELLR
EAGYQTLMAGKWHLGLKPEQTPHARGFERSFALLPGAANHYGFEPPYDES
TPRILKGTPALYVEDERYLDTLPEGFYSSDAFGDKLLQYLKERDQSRPFF
AYLPFSAPHWPLQAPREIVEKYRGRYDAGPEALRQERLARLKELGLVEAD
VEAHPVLALTREWEALEDEERAKSARAMEVYAAMVERMDWNIGRVVDYLR
RQGELDNTFVLFMSDNGAEGALLEAFPKFGPDLLDFLDRHYDNSLENIGR
ANSYVWYGPRWAQAATAPSRLYKAFTTQGGIRVPALVRYPRLSRQGAISH
AFATVMDVTPTLLDLAGVRHPGKRWRGREIAEPRGRSWLGWLSGETEAAH
DENTVTGWGLFGMRAIRQGDWKAVYLPAPVGPATWQLYDLARDPGEIHDL
ADSQPGKLAELIEHWKRYVSDTGVVE
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 chain4cyr Chain A Residue 1533 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cyr Evolutionary repurposing of a sulfatase: A new Michaelis complex leads to efficient transition state charge offset.
Resolution1.72 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 A51 R55 K113 H115 A139 H211 D317 N318 K375
Catalytic site (residue number reindexed from 1) D11 D12 A49 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:4cyr, PDBe:4cyr, PDBj:4cyr
PDBsum4cyr
PubMed30012610
UniProtP51691|ARS_PSEAE Arylsulfatase (Gene Name=atsA)

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