Structure of PDB 4avx Chain A Binding Site BS03

Receptor Information

>4avx Chain A (length=218) Species: 9606 (Homo sapiens)

GTFERLLDKATSQLLLETDWESILQICDLIRQGDTQAKYAVNSIKKKVND
KNPHVALYALEVMESVVKNCGQTVHDEVANKQTMEELKDLLKRQVEVNVR
NKILYLIQAWAHAFRNEPKYKVVQDTYQIMKVEGHVFPEFKESDAMFAAE
RAPDWVDAEECHRCRVQFGVMTRKHHCRACGQIFCGKCSSKYSTIPKFGI
EKEVRVCEPCYEQLNRKA

Ligand information

• Ligand ID: ITP
• InChI: InChI=1S/C6H14O12P2/c7-1-2(8)5(17-19(11,12)13)4(10)6(3(1)9)18-20(14,15)16/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3+,4+,5+,6-
• InChIKey: PUVHMWJJTITUGO-FICORBCRSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C1([C@@H]([C@H](C([C@H]([C@@H]1O)OP(=O)(O)O)O)OP(=O)(O)O)O)O
  CACTVS 3.341: O[CH]1[CH](O)[CH](O[P](O)(O)=O)[CH](O)[CH](O[P](O)(O)=O)[CH]1O
  ACDLabs 10.04: O=P(OC1C(O)C(O)C(O)C(OP(=O)(O)O)C1O)(O)O
  OpenEye OEToolkits 1.5.0: C1(C(C(C(C(C1O)OP(=O)(O)O)O)OP(=O)(O)O)O)O
  CACTVS 3.341: O[C@H]1[C@H](O)[C@@H](O[P](O)(O)=O)[C@@H](O)[C@@H](O[P](O)(O)=O)[C@@H]1O
• Formula: C6 H14 O12 P2
• Name: PHOSPHORIC ACID MONO-(2,3,4,6-TETRAHYDROXY-5-PHOSPHONOOXY-CYCLOHEXYL) ESTER;
  INOSITOL 1,3-BISPHOSPHATE
• DrugBank: DB02942
• ZINC: ZINC000100016181
• PDB chain: 4avx Chain A Residue 1227

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4avx Crystal Structure of the Tandem Vhs and Fyve Domains of Hepatocyte Growth Factor-Regulated Tyrosine Kinase Substrate (Hgs-Hrs) Bound to an Ip2 Compound at 1.68 A Resolution
• Resolution: 1.68 Å
• Binding residue (original residue number in PDB): R178 K179 H180 H181 R183
• Binding residue (residue number reindexed from 1): R173 K174 H175 H176 R178
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0035091 phosphatidylinositol binding
• GO:0043130 ubiquitin binding
• GO:0046872 metal ion binding

External links

• PDB: RCSB:4avx, PDBe:4avx, PDBj:4avx
• PDBsum: 4avx
• UniProt: O14964|HGS_HUMAN Hepatocyte growth factor-regulated tyrosine kinase substrate (Gene Name=HGS)