Structure of PDB 4cxu Chain B Binding Site BS01

Receptor Information
>4cxu Chain B (length=517) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KRPNFLVIVADDLGFSDIGTFGGEIATPNLDALAIAGLRLTDFHTASAAS
PTRSMLLTGTDHHIAGIGTMAEALGYEGHLNERVVALPELLREAGYQTLM
AGKWHLGLKPEQTPHARGFERSFALLPGAANHYGFEPPYDESTPRILKGT
PALYVEDERYLDTLPEGFYSSDAFGDKLLQYLKERDQSRPFFAYLPFSAP
HWPLQAPREIVEKYRGRYDAGPEALRQERLARLKELGLVEADVEAHPVLA
LTREWEALEDEERAKSARAMEVYAAMVERMDWNIGRVVDYLRRQGELDNT
FVLFMSDNGAEGALLEAFPKFGPDLLDFLDRHYDNSLENIGRANSYVWYG
PRWAQAATAPSRLYKAFTTQGGIRVPALVRYPRLSRQGAISHAFATVMDV
TPTLLDLAGVRHPGKRWRGREIAEPRGRSWLGWLSGETEAAHDENTVTGW
GLFGMRAIRQGDWKAVYLPAPVGPATWQLYDLARDPGEIHDLADSQPGKL
AELIEHWKRYVSDTGVV
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain4cxu Chain B Residue 1528 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cxu Evolutionary repurposing of a sulfatase: A new Michaelis complex leads to efficient transition state charge offset.
Resolution2.03 Å
Binding residue
(original residue number in PDB)		D13 D14 X51 D317 N318
Binding residue
(residue number reindexed from 1)		D11 D12 X49 D307 N308
Annotation score1
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 K103 H105 A129 H201 D307 N308 K365
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:4cxu, PDBe:4cxu, PDBj:4cxu
PDBsum4cxu
PubMed30012610
UniProtP51691|ARS_PSEAE Arylsulfatase (Gene Name=atsA)

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