Structure of PDB 5icn Chain A Binding Site BS01

Receptor Information

>5icn Chain A (length=168) Species: 9606 (Homo sapiens)

GEIRVGNRYQADITDLLKEGEEDGRDQSRLETQVWEAHNPLTDKQIDQFL
VVARSVGTFARALDSLHMSAAAASRDITLFHAMDTLHKNIYDISKAISAL
VPQGGPVLCRDEMEEWSASEANLFEEALEKYGKDFTDIQQDFLPWKSLTS
IIEYYYMWKTTDRYVQQK

Ligand information

• Ligand ID: IHP
• InChI: InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-
• InChIKey: IMQLKJBTEOYOSI-GPIVLXJGSA-N
• SMILES:
  CACTVS 3.385: O[P](O)(=O)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
  ACDLabs 12.01
  OpenEye OEToolkits 2.0.7: 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)OP(=O)(O)O
  CACTVS 3.385: O[P](O)(=O)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
• Formula: C6 H18 O24 P6
• Name: INOSITOL HEXAKISPHOSPHATE;
  MYO-INOSITOL HEXAKISPHOSPHATE;
  INOSITOL 1,2,3,4,5,6-HEXAKISPHOSPHATE
• ChEMBL: CHEMBL1233511
• DrugBank: DB14981
• ZINC: ZINC000169289809
• PDB chain: 5icn Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5icn Insights into the activation mechanism of class I HDAC complexes by inositol phosphates.
• Resolution: 3.3 Å
• Binding residue (original residue number in PDB): K305 Y327 K331
• Binding residue (residue number reindexed from 1): K133 Y155 K159
• Annotation score: 4

External links

• PDB: RCSB:5icn, PDBe:5icn, PDBj:5icn
• PDBsum: 5icn
• PubMed: 27109927
• UniProt: Q13330|MTA1_HUMAN Metastasis-associated protein MTA1 (Gene Name=MTA1)