Structure of PDB 3lju Chain X Binding Site BS03

Receptor Information
>3lju Chain X (length=373) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGRENLYFQGKERRRAVLELLQRPGNARCADCGAPDPDWASYTLGVFICL
SCSGIHRNIPQVSKVKSVRLDAWEEAQVEFMASHGNDAARARFESKVPSF
YYRPTPSDCQLLREQWIRAKYERQEFIYPEKQEPYSAGYREGFLWKRGRD
NGQFLSRKFVLTEREGALKYFNEPKAVMKIEHLNATFQPAKIGHPHGLQV
TYLKDNSTRNIFIYHEDGKEIVDWFNALRAARFHYLQVAFPGASDADLVP
KLSRNYLKEGYMEKTGPKQTEGFRKRWFTMDDRRLMYFKDPLDAFARGEV
FIGSKESGYTVLHGFPPSTQGHHWPHGITIVTPDRKFLFACETESDQREW
VAAFQKAVDRPMLPQEYAVEAHF
Ligand information
Ligand IDIP9
InChIInChI=1S/C25H50O22P4/c1-3-5-7-9-11-13-18(26)41-15-17(43-19(27)14-12-10-8-6-4-2)16-42-51(39,40)47-22-20(28)23(44-48(30,31)32)25(46-50(36,37)38)24(21(22)29)45-49(33,34)35/h17,20-25,28-29H,3-16H2,1-2H3,(H,39,40)(H2,30,31,32)(H2,33,34,35)(H2,36,37,38)/t17-,20+,21+,22-,23+,24-,25-/m1/s1
InChIKeyANFYVAHJWGJYAT-QLCNXWICSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)OC(=O)CCCCCCC
CACTVS 3.370CCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCCCCCC
OpenEye OEToolkits 1.7.0CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)OC(=O)CCCCCCC
CACTVS 3.370CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCCCCCC
ACDLabs 12.01O=C(OCC(OC(=O)CCCCCCC)COP(=O)(O)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O)CCCCCCC
FormulaC25 H50 O22 P4
Name(2R)-3-{[(R)-{[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}propane -1,2-diyl dioctanoate;
L-a-Phosphatidyl-D-myo-inositol 3,4,5-triphosphate, dioctanoyl;
[(2R)-3-[[(2S,3S,5R,6S)-2,6-dihydroxy-3,4,5-triphosphonooxy-cyclohexyl]oxy-hydroxy-phosphoryl]oxy-2-octanoyloxy-propyl] octanoate
ChEMBLCHEMBL1233642
DrugBank
ZINCZINC000097949355
PDB chain3lju Chain X Residue 372 [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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PDB3lju Phosphorylation-independent dual-site binding of the FHA domain of KIF13 mediates phosphoinositide transport via centaurin alpha1.
Resolution1.702 Å
Binding residue
(original residue number in PDB)		K138 R141 R149 Y162 N164 K172 R206
Binding residue
(residue number reindexed from 1)		K146 R149 R157 Y170 N172 K175 R209
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005096 GTPase activator activity
GO:0005515 protein binding
GO:0005547 phosphatidylinositol-3,4,5-trisphosphate binding
GO:0043533 inositol 1,3,4,5 tetrakisphosphate binding
GO:0046872 metal ion binding
GO:1902936 phosphatidylinositol bisphosphate binding
Biological Process
GO:0007166 cell surface receptor signaling pathway
GO:0043087 regulation of GTPase activity
GO:0043547 positive regulation of GTPase activity
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0043231 intracellular membrane-bounded organelle

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3lju, PDBe:3lju, PDBj:3lju
PDBsum3lju
PubMed21057110
UniProtO75689|ADAP1_HUMAN Arf-GAP with dual PH domain-containing protein 1 (Gene Name=ADAP1)

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