Structure of PDB 6yjv Chain BBB Binding Site BS02

Receptor Information
>6yjv Chain BBB (length=502) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLAEIRTDFNILYSMMKKHEEFRWMRLRIRRMADAWIQAIKSLAEKQNLE
KRKRKKVLVHLGLLTKESGFKIAETAFSGGPLGELVQWSDLITSLYLLGH
DIRISASLAELKEIMGGGGVELIYIDIVGLAQFKKTLGPSWVHYQCMLRV
LDSFGTEPEFNHANYAQSKGHKTPWGKWNLNPQQFYTMFPHTPDNSFLGF
VVEQHLNNEIKRQNQSLVYGKVDSFWKNKKIYLDIIHTYMEVHATVYTKN
IPSYVKNHGILSGRDLQFLLRETKLFVGLGFPYEGPAPLEAIANGCAFLN
PKFNPPKSSKNTDFFIGKPTLRELTSQHPYAEVFIGRPHVWTVDLNNQEE
VEDAVKAILNQKIEPYMPYEFTCEGMLQRINAFIEKQDFCHMWPPLSALQ
VKLAEPGQSCKQVCQESQLICEPSFFQHLNKDKDMLKYKVTCQSSELAKD
ILVPSFDPKNKHCVFQGDLLLFSCAGAHPRHQRVCPCRDFIKGQVALCKD
CL
Ligand information
Ligand IDU2F
InChIInChI=1S/C15H23FN2O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,17,20,25)/t5-,6-,8-,9-,10-,11-,12-,13-,14-/m1/s1
InChIKeyNGTCPFGWXMBZEP-NQQHDEILSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(OC1OC(C(O)C(O)C1F)CO)(O)OP(=O)(O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)F)O)O
CACTVS 3.341OC[C@H]1O[C@H](O[P@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](F)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)O[P@](=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)F)O)O
CACTVS 3.341OC[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH](F)[CH](O)[CH]1O
FormulaC15 H23 F N2 O16 P2
NameURIDINE-5'-DIPHOSPHATE-2-DEOXY-2-FLUORO-ALPHA-D-GLUCOSE
ChEMBLCHEMBL593830
DrugBankDB03488
ZINCZINC000016051573
PDB chain6yjv Chain BBB Residue 804 [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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PDB6yjv Substrate Engagement and Catalytic Mechanisms of N-Acetylglucosaminyltransferase V
Resolution1.7 Å
Binding residue
(original residue number in PDB)		P294 L295 G296 S366 F367 Y439 K441 I483 L484 L489 F504 P505 Y506 G508 P509 A510 E513 F537
Binding residue
(residue number reindexed from 1)		P81 L82 G83 S153 F154 Y219 K221 I260 L261 L266 F281 P282 Y283 G285 P286 A287 E290 F314
Annotation score3
Enzymatic activity
Enzyme Commision number 2.4.1.155: alpha-1,6-mannosyl-glycoprotein 6-beta-N-acetylglucosaminyltransferase.
Gene Ontology
Molecular Function
GO:0030144 alpha-1,6-mannosylglycoprotein 6-beta-N-acetylglucosaminyltransferase activity
Biological Process
GO:0006487 protein N-linked glycosylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6yjv, PDBe:6yjv, PDBj:6yjv
PDBsum6yjv
PubMed
UniProtQ09328|MGT5A_HUMAN Alpha-1,6-mannosylglycoprotein 6-beta-N-acetylglucosaminyltransferase A (Gene Name=MGAT5)

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