Structure of PDB 5kkb Chain B Binding Site BS04

Receptor Information
>5kkb Chain B (length=469) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VDFLPPVGVENREPADATIREKRAKIKEMMTHAWNNYKRYAWGLNELKPI
SKEGHSSSLFGNIKGATIVDALDTLFIMGMKTEFQEAKSWIKKYLDFNVN
AEVSVFEVNIRFVGGLLSAYYLSGEEIFRKKAVELGVKLLPAFHTPSGIP
WALLNMKSGIGRNWPWASGGSSILAEFGTLHLEFMHLSHLSGDPVFAEKV
MKIRTVLNKLDKPEGLYPNYLNPSSGQWGQHHVSVGGLGDSFYEYLLKAW
LMSDKTDLEAKKMYFDAVQAIETHLIRKSSGGLTYIAEWKGGLLEHKMGH
LTCFAGGMFALGADGAPEARAQHYLELGAEIARTCHESYNRTYVKLGPEA
FRFDGGVEAIATRQNEKYYILRPEVIETYMYMWRLTHDPKYRTWAWEAVE
ALESHCRVNGGYSGLRDVYIARESYDDVQQSFFLAETLKYLYLIFSDDDL
LPLEHWIFNTEAHPFPILR
Ligand information
Ligand ID1PS
InChIInChI=1S/C8H11NO3S/c10-13(11,12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyREEBJQTUIJTGAL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[O-][S](=O)(=O)CCC[n+]1ccccc1
ACDLabs 10.04[O-]S(=O)(=O)CCC[n+]1ccccc1
OpenEye OEToolkits 1.5.0c1cc[n+](cc1)CCCS(=O)(=O)[O-]
FormulaC8 H11 N O3 S
Name3-PYRIDINIUM-1-YLPROPANE-1-SULFONATE;
1-(3-SULFOPROPYL) PYRIDINIUM;
PPS
ChEMBL
DrugBank
ZINC
PDB chain5kkb Chain B Residue 711 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5kkb Substrate recognition and catalysis by GH47 alpha-mannosidases involved in Asn-linked glycan maturation in the mammalian secretory pathway.
Resolution1.774 Å
Binding residue
(original residue number in PDB)		V312 L315 P316 H319
Binding residue
(residue number reindexed from 1)		V137 L140 P141 H144
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E282 R286 D415 E549
Catalytic site (residue number reindexed from 1) E107 R111 D240 E374
Enzyme Commision number 3.2.1.113: mannosyl-oligosaccharide 1,2-alpha-mannosidase.
Gene Ontology
Molecular Function
GO:0004571 mannosyl-oligosaccharide 1,2-alpha-mannosidase activity
GO:0005509 calcium ion binding
Biological Process
GO:0005975 carbohydrate metabolic process
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5kkb, PDBe:5kkb, PDBj:5kkb
PDBsum5kkb
PubMed27856750
UniProtP45700|MA1A1_MOUSE Mannosyl-oligosaccharide 1,2-alpha-mannosidase IA (Gene Name=Man1a1)

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