Structure of PDB 1fhw Chain A Binding Site BS01

Receptor Information

>1fhw Chain A (length=122) Species: 10090 (Mus musculus)

PDREGWLLKLGGRVKTWKRRWFILTDNCLYYFEYTTDKEPRGIIPLENLS
IREVEDPRKPNCFELYNPSHKGQVIKACKTEADGRVVEGNHVVYRISAPS
PEEKEEWMKSIKASISRDPFYD

Ligand information

• Ligand ID: I5P
• InChI: InChI=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
• InChIKey: CTPQAXVNYGZUAJ-ADOSBGCESA-N
• SMILES:
  CACTVS 3.341: O[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 1.5.0: C1([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 10.04: O=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 1.5.0: C1(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 3.341: O[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
• Formula: C6 H17 O21 P5
• Name: INOSITOL-(1,3,4,5,6)-PENTAKISPHOSPHATE
• DrugBank: DB03344
• ZINC: ZINC000253803467
• PDB chain: 1fhw Chain A Residue 1001

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1fhw Structural basis for discrimination of 3-phosphoinositides by pleckstrin homology domains
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): K273 G276 R277 K282 R284 Y295 R305 K343 H355
• Binding residue (residue number reindexed from 1): K9 G12 R13 K18 R20 Y31 R41 K79 H91
• Annotation score: 4
• Binding affinity: MOAD: Kd=0.33uM

External links

• PDB: RCSB:1fhw, PDBe:1fhw, PDBj:1fhw
• PDBsum: 1fhw
• PubMed: 10983984
• UniProt: O08967|CYH3_MOUSE Cytohesin-3 (Gene Name=Cyth3)