Structure of PDB 5kk7 Chain A Binding Site BS01

Receptor Information
>5kk7 Chain A (length=455) 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
QDPQKPEPRDKMESFFLGETLKYLFLLFSDDPNLLSLDAYVFNAEAHPLP
IWTPA
Ligand information
Ligand IDZ5L
InChIInChI=1S/C7H14O5S/c1-11-7-6(13)5(10)4(9)3(2-8)12-7/h3-10,13H,2H2,1H3/t3-,4-,5+,6+,7+/m1/s1
InChIKeyVHSKYAXEXJLKPC-VEIUFWFVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)S
CACTVS 3.370CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1S
CACTVS 3.370CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1S
ACDLabs 12.01SC1C(O)C(O)C(OC1OC)CO
OpenEye OEToolkits 1.7.6COC1C(C(C(C(O1)CO)O)O)S
FormulaC7 H14 O5 S
Namemethyl 2-thio-alpha-D-mannopyranoside
ChEMBL
DrugBank
ZINCZINC000083291225
PDB chain5kk7 Chain C Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5kk7 Substrate recognition and catalysis by GH47 alpha-mannosidases involved in Asn-linked glycan maturation in the mammalian secretory pathway.
Resolution1.7324 Å
Binding residue
(original residue number in PDB)		F329 E397 R461 D463 L525
Binding residue
(residue number reindexed from 1)		F85 E153 R217 D219 L281
Annotation score2
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
View graph for
Cellular Component
External links
PDB RCSB:5kk7, PDBe:5kk7, PDBj:5kk7
PDBsum5kk7
PubMed27856750
UniProtQ9UKM7|MA1B1_HUMAN Endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase (Gene Name=MAN1B1)

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