Structure of PDB 4fdi Chain A Binding Site BS01

Receptor Information
>4fdi Chain A (length=494) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QPPNILLLLMDDMGWGDLGVYGEPSRETPNLDRMAAEGLLFPNFYSANPL
CSPSRAALLTGRLPIRNGFYTTNAHARNAYTPQEIVGGIPDSEQLLPELL
KKAGYVSKIVGKWHLGHRPQFHPLKHGFDEWFGSPNCHFGPYDNKARPNI
PVYRDWEMVGRYYEEFPINLKTGEANLTQIYLQEALDFIKRQARHHPFFL
YWAVDATHAPVYASKPFLGTSQRGRYGDAVREIDDSIGKILELLQDLHVA
DNTFVFFTSDNGAALISAPEQGGSNGPFLCGKQTTFEGGMREPALAWWPG
HVTAGQVSHQLGSIMDLFTTSLALAGLTPPSDRAIDGLNLLPTLLQGRLM
DRPIFYYRGDTLMAATLGQHKAHFWTWTNSWENFRQGIDFCPGQNVSGVT
THNLEDHTKLPLIFHLGRDPGERFPLSFASAEYQEALSRITSVVQQHQEA
LVPAQPQLNVCNWAVMNWAPPGCEKLGKCLTPPESIPKKCLWSH
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 chain4fdi Chain A Residue 603 [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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PDB4fdi The Structure of Human GALNS Reveals the Molecular Basis for Mucopolysaccharidosis IV A.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		D39 D40 X79 D288 N289
Binding residue
(residue number reindexed from 1)		D11 D12 X51 D260 N261
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D39 D40 C79 R83 K140 H142 P163 H236 D288 N289 K310
Catalytic site (residue number reindexed from 1) D11 D12 C51 R55 K112 H114 P135 H208 D260 N261 K282
Enzyme Commision number 3.1.6.4: N-acetylgalactosamine-6-sulfatase.
Gene Ontology
Molecular Function
GO:0003943 N-acetylgalactosamine-4-sulfatase activity
GO:0004065 arylsulfatase activity
GO:0008484 sulfuric ester hydrolase activity
GO:0016787 hydrolase activity
GO:0043890 N-acetylgalactosamine-6-sulfatase activity
GO:0046872 metal ion binding
Cellular Component
GO:0005576 extracellular region
GO:0005764 lysosome
GO:0035578 azurophil granule lumen
GO:0043202 lysosomal lumen
GO:0070062 extracellular exosome

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:4fdi, PDBe:4fdi, PDBj:4fdi
PDBsum4fdi
PubMed22940367
UniProtP34059|GALNS_HUMAN N-acetylgalactosamine-6-sulfatase (Gene Name=GALNS)

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