Structure of PDB 1e2s Chain P Binding Site BS02

Receptor Information
>1e2s Chain P (length=481) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RPPNIVLIFADDLGYGDLGCYGHPSSTTPNLDQLAAGGLRFTDFYVPVSL
ATPSRAALLTGRLPVRMGMYPGVLVPSSRGGLPLEEVTVAEVLAARGYLT
GMAGKWHLGVGPEGAFLPPHQGFHRFLGIPYSHDQGPCQNLTCFPPATPC
DGGCDQGLVPIPLLANLSVEAQPPWLPGLEARYMAFAHDLMADAQRQDRP
FFLYYASHHTHYPQFSGQSFAERSGRGPFGDSLMELDAAVGTLMTAIGDL
GLLEETLVIFTADNGPETMRMSRGGCSGLLRCGKGTTYEGGVREPALAFW
PGHIAPGVTHELASSLDLLPTLAALAGAPLPNVTLDGFDLSPLLLGTGKS
PRQSLFFYPSYPDEVRGVFAVRTGKYKAHFFTQGSAHSDTTADPACHASS
SLTAHEPPLLYDLSKDPGENYNLLGATPEVLQALKQLQLLKAQLDAAVTF
GPSQVARGEDPALQICCHPGCTPRPACCHCP
Ligand information
Ligand IDCSN
InChIInChI=1S/C6H5NO7S/c8-5-2-1-4(7(9)10)3-6(5)14-15(11,12)13/h1-3,8H,(H,11,12,13)
InChIKeyXMCCOOONGGUOLA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(cc1[N+](=O)[O-])OS(=O)(=O)O)O
CACTVS 3.341Oc1ccc(cc1O[S](O)(=O)=O)[N+]([O-])=O
ACDLabs 10.04O=S(=O)(Oc1cc(ccc1O)[N+]([O-])=O)O
FormulaC6 H5 N O7 S
NameN,4-DIHYDROXY-N-OXO-3-(SULFOOXY)BENZENAMINIUM
ChEMBL
DrugBankDB01800
ZINCZINC000002046903
PDB chain1e2s Chain P Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1e2s Crystal structure of an enzyme-substrate complex provides insight into the interaction between human arylsulfatase A and its substrates during catalysis.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		A69 V91 K123 H125 H229 E285 R288 K302 H405
Binding residue
(residue number reindexed from 1)		A51 V73 K105 H107 H211 E267 R270 K284 H387
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D29 D30 A69 H229 D281 N282 K302
Catalytic site (residue number reindexed from 1) D11 D12 A51 H211 D263 N264 K284
Enzyme Commision number 3.1.6.8: cerebroside-sulfatase.
Gene Ontology
Molecular Function
GO:0004065 arylsulfatase activity
GO:0004098 cerebroside-sulfatase activity
GO:0005509 calcium ion binding
GO:0005515 protein binding
GO:0008484 sulfuric ester hydrolase activity
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
Biological Process
GO:0006629 lipid metabolic process
Cellular Component
GO:0005576 extracellular region
GO:0005764 lysosome
GO:0005783 endoplasmic reticulum
GO:0005788 endoplasmic reticulum lumen
GO:0035578 azurophil granule lumen
GO:0043202 lysosomal lumen
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1e2s, PDBe:1e2s, PDBj:1e2s
PDBsum1e2s
PubMed11124905
UniProtP15289|ARSA_HUMAN Arylsulfatase A (Gene Name=ARSA)

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