Structure of PDB 4kgj Chain A Binding Site BS01

Receptor Information
>4kgj Chain A (length=595) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APHLVQVDAARALWPLRRFWRSTGFCPPYVLSWDQQLNLAYVGAVPHRGI
KQVRTHWLLELVTTLSYNFTHLDGYLDLLRENQLLPGFELMGSASGHFTD
FEDKQQVFEWKDLVSSLARRYIGRYGLAHVSKWNFETWNEPDHHDFDNVS
MTMQGFLNYYDACSEGLRAASPALRLGGPGDSFHTPPRSPLSWGLLRHCH
DGTNFFTGEAGVRLDYISLHRKGARSSISILEQEKVVAQQIRQLFPKFAD
TPIYNDEADPLVGWSLPQPWRADVTYAAMVVKVIAQHQNLLLANTTSAFP
YALLSNDNAFLSYHPHPFAQRTLTARFQVNNTRPPHVQLLRKPVLTAMGL
LALLDEEQLWAEVSQAGTVLDSNHTVGVLASAHRPQGPADAWRAAVLIYA
SDDTRAHPNRSVAVTLRLRGVPPGPGLVYVTRYLDNGLCSPDGEWRRLGR
PVFPTAEQFRRMRAAEDPVAAAPRPLPAGGRLTLRPALRLPSLLLVHVCA
RPEKPPGQVTRLRALPLTQGQLVLVWSDEHVGSKCLWTYEIQFSQDYTPV
SRKPSTFNLFVFSPDTGAVSGSYRVRALDYWARPGPFSDPVPYLE
Ligand information
Ligand IDIDF
InChIInChI=1S/C6H8F2O6/c7-4-2(10)1(9)3(11)6(8,14-4)5(12)13/h1-4,9-11H,(H,12,13)/t1-,2-,3+,4-,6-/m1/s1
InChIKeyNQKZMBDISJYOPD-ORELYVPDSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01FC1OC(F)(C(=O)O)C(O)C(O)C1O
CACTVS 3.370O[C@H]1[C@H](F)O[C@](F)([C@@H](O)[C@@H]1O)C(O)=O
OpenEye OEToolkits 1.7.6[C@H]1([C@H]([C@@H](O[C@]([C@H]1O)(C(=O)O)F)F)O)O
OpenEye OEToolkits 1.7.6C1(C(C(OC(C1O)(C(=O)O)F)F)O)O
CACTVS 3.370O[CH]1[CH](F)O[C](F)([CH](O)[CH]1O)C(O)=O
FormulaC6 H8 F2 O6
Name5-fluoro-alpha-L-idopyranosyluronic acid fluoride;
5-fluoro-alpha-L-idosyluronic acid fluoride;
5-fluoro-L-idosyluronic acid fluoride;
5-fluoro-idosyluronic acid fluoride
ChEMBL
DrugBank
ZINCZINC000095921356
PDB chain4kgj Chain A Residue 911 [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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PDB4kgj Insights into mucopolysaccharidosis I from the structure and action of alpha-L-iduronidase.
Resolution2.99 Å
Binding residue
(original residue number in PDB)		H91 E182 K264 E299 V304 G305 W306 D349 R363
Binding residue
(residue number reindexed from 1)		H56 E140 K222 E257 V262 G263 W264 D307 R321
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.1.76: L-iduronidase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
Biological Process
GO:0005975 carbohydrate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4kgj, PDBe:4kgj, PDBj:4kgj
PDBsum4kgj
PubMed24036510
UniProtP35475|IDUA_HUMAN Alpha-L-iduronidase (Gene Name=IDUA)

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