Structure of PDB 5fv9 Chain F Binding Site BS03

Receptor Information
>5fv9 Chain F (length=481) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KVRWPDFNQEAYVGGTMVRSGQDPYARNKFNQVESDKLRMDRAIPDTRHD
QCQRKQWRVDLPATSVVITFHNEARSALLRTVVSVLKKSPPHLIKEIILV
DDYSNDPEDGALLGKIEKVRVLRNDRREGLMRSRVRGADAAQAKVLTFLD
SHCECNEHWLEPLLERVAEDRTRVVSPIIDVINMDNFQYVGASADLKGGF
DWNLVFKWDYMTPEQRRSRQGNPVAPIKTPMIAGGLFVMDKFYFEELGKY
DMMMDVWGGENLEISFRVWQCGGSLEIIPCSRVGHVFRKARNTRRAAEVW
MDEYKNFYYAAVPSARNVPYGNIQSRLELRKKLSCKPFKWYLENVYPELR
VPDHQDIAFGALQQGTNCLDTLGHFADGVVGVYECHNAGGNQEWALTKEK
SVKHMDLCLTVVDRAPGSLIKLQGCREDDSRQKWEQIEGNSKLRHVGSNL
CLDSRTAKSGGLSVEVCGPALSQQWKFTLNL
Ligand information
Ligand IDY6W
InChIInChI=1S/C18H29N2O13P/c21-6-9-13(24)15(26)12(23)8(32-9)2-1-5-34(29,30)31-7-10-14(25)16(27)17(33-10)20-4-3-11(22)19-18(20)28/h3-4,8-10,12-17,21,23-27H,1-2,5-7H2,(H,29,30)(H,19,22,28)/t8-,9-,10-,12+,13+,14-,15-,16-,17-/m1/s1
InChIKeyPDUJCKZVDKZKPQ-RUIRHDHUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(CCCC3C(C(C(C(O3)CO)O)O)O)O)O)O
OpenEye OEToolkits 1.7.6C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(CCC[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O
ACDLabs 12.01C1(OC(C(C(C1O)O)O)CO)CCCP(OCC3C(C(C(N2C(=O)NC(C=C2)=O)O3)O)O)(O)=O
CACTVS 3.385OC[C@H]1O[C@H](CCC[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](O)[C@@H](O)[C@H]1O
CACTVS 3.385OC[CH]1O[CH](CCC[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH](O)[CH](O)[CH]1O
FormulaC18 H29 N2 O13 P
Name
ChEMBL
DrugBank
ZINCZINC000584905745
PDB chain5fv9 Chain F Residue 1572 [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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PDB5fv9 Glycomimetics Targeting Glycosyltransferases: Synthetic, Computational and Structural Studies of Less-Polar Conjugates.
Resolution2.07 Å
Binding residue
(original residue number in PDB)		T143 F144 D176 R201 H226 E334
Binding residue
(residue number reindexed from 1)		T69 F70 D102 R127 H152 E260
Annotation score2
Binding affinityMOAD: Kd=254uM
Enzymatic activity
Enzyme Commision number 2.4.1.41: polypeptide N-acetylgalactosaminyltransferase.
Gene Ontology
Molecular Function
GO:0004653 polypeptide N-acetylgalactosaminyltransferase activity
GO:0005515 protein binding
GO:0016757 glycosyltransferase activity
GO:0030145 manganese ion binding
GO:0030246 carbohydrate binding
GO:0046872 metal ion binding
Biological Process
GO:0006486 protein glycosylation
GO:0006493 protein O-linked glycosylation
GO:0016266 O-glycan processing
GO:0018242 protein O-linked glycosylation via serine
GO:0018243 protein O-linked glycosylation via threonine
GO:0051604 protein maturation
Cellular Component
GO:0000139 Golgi membrane
GO:0005576 extracellular region
GO:0005789 endoplasmic reticulum membrane
GO:0005794 Golgi apparatus
GO:0005795 Golgi stack
GO:0016020 membrane
GO:0032580 Golgi cisterna membrane
GO:0048471 perinuclear region of cytoplasm

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5fv9, PDBe:5fv9, PDBj:5fv9
PDBsum5fv9
PubMed27071848
UniProtQ10471|GALT2_HUMAN Polypeptide N-acetylgalactosaminyltransferase 2 (Gene Name=GALNT2)

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