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Structure of PDB 1fhw Chain B Binding Site BS01

Receptor Information
>1fhw Chain B (length=126) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DREGWLLKLGGRVKTWKRRWFILTDNCLYYFEYTTDKEPRGIIPLENLSI
REVEDPRKPNCFELYNPSHKGQVIKACKTEADGRVVEGNHVVYRISAPSP
EEKEEWMKSIKASISRDPFYDMLATR
Ligand information
Ligand IDI5P
InChIInChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2-,3-,4+,5+,6+/m0/s1
InChIKeyCTPQAXVNYGZUAJ-ADOSBGCESA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[C@H]1[C@H](O[P](O)(O)=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[P](O)(O)=O
OpenEye OEToolkits 1.5.0C1([C@@H]([C@H](C([C@@H]([C@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O
ACDLabs 10.04O=P(OC1C(OP(=O)(O)O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O)(O)O
OpenEye OEToolkits 1.5.0C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O
CACTVS 3.341O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O
FormulaC6 H17 O21 P5
NameINOSITOL-(1,3,4,5,6)-PENTAKISPHOSPHATE
ChEMBL
DrugBankDB03344
ZINCZINC000253803467
PDB chain1fhw Chain B Residue 1002 [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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PDB1fhw Structural basis for discrimination of 3-phosphoinositides by pleckstrin homology domains
Resolution1.9 Å
Binding residue
(original residue number in PDB)		K273 G276 R277 V278 R284 Y295 R305 K343 H355
Binding residue
(residue number reindexed from 1)		K8 G11 R12 V13 R19 Y30 R40 K78 H90
Annotation score4
Binding affinityMOAD: Kd=0.33uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:1fhw, PDBe:1fhw, PDBj:1fhw
PDBsum1fhw
PubMed10983984
UniProtO08967|CYH3_MOUSE Cytohesin-3 (Gene Name=Cyth3)

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