Structure of PDB 5kij Chain A Binding Site BS05

Receptor Information
>5kij Chain A (length=452) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HLNYRQKGVIDVFLHAWKGYRKFAWGHDELKPVSRSFSEWFGLGLTLIDA
LDTMWILGLRKEFEEARKWVSKKLHFEKDVDVNLFESTIRILGGLLSAYH
LSGDSLFLRKAEDFGNRLMPAFRTPSKIPYSDVNIGTGVAHPPRWTSDST
VAEVTSIQLEFRELSRLTGDKKFQEAVEKVTQHIHGLSGKKDGLVPMFIN
THSGLFTHLGVFTLGARADSYYEYLLKQWIQGGKQETQLLEDYVEAIEGV
RTHLLRHSEPSKLTFVGELAHGRFSAKMDHLVCFLPGTLALGVYHGLPAS
HMELAQELMETCYQMNRQMETGLSPEIVHFNLYPQPGRRDVEVKPADRHN
LLRPETVESLFYLYRVTGDRKYQDWGWEILQSFSRFTRVPSGGYSSINNV
QDPQKPEPRDKMESFFLGETLKYLFLLFSDDPNLLSLDAYVFNTEAHPLP
IW
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 chain5kij Chain A Residue 715 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5kij Substrate recognition and catalysis by GH47 alpha-mannosidases involved in Asn-linked glycan maturation in the mammalian secretory pathway.
Resolution1.649 Å
Binding residue
(original residue number in PDB)		R265 W269 E309 W313 K317
Binding residue
(residue number reindexed from 1)		R21 W25 E65 W69 K73
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E330 R334 D463 E599
Catalytic site (residue number reindexed from 1) E86 R90 D219 E355
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:5kij, PDBe:5kij, PDBj:5kij
PDBsum5kij
PubMed27856750
UniProtQ9UKM7|MA1B1_HUMAN Endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase (Gene Name=MAN1B1)

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