Structure of PDB 4a69 Chain C Binding Site BS01

Receptor Information

>4a69 Chain C (length=69) Species: 9606 (Homo sapiens)

KFINMNGLMADPMKVYKDRQVMNMWSEQEKETFREKFMQHPKNFGLIASF
LERKTVAECVLYYYLTKKN

Ligand information

• Ligand ID: I0P
• InChI: InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2+,3-,4-,5+,6+/m1/s1
• InChIKey: MRVYFOANPDTYBY-YORTWTKJSA-N
• SMILES:
  OpenEye OEToolkits 1.7.2: C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)O
  OpenEye OEToolkits 1.7.2: [C@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)O
  CACTVS 3.370: 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[P](O)(O)=O
  CACTVS 3.370: 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[P](O)(O)=O
  ACDLabs 12.01: O=P(OC1C(OP(=O)(O)O)C(O)C(O)C(OP(=O)(O)O)C1OP(=O)(O)O)(O)O
• Formula: C6 H16 O18 P4
• Name: D-MYO INOSITOL 1,4,5,6 TETRAKISPHOSPHATE
• ChEMBL: CHEMBL282059
• ZINC: ZINC000004099162
• PDB chain: 4a69 Chain C Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4a69 Structure of Hdac3 Bound to Co-Repressor and Inositol Tetraphosphate.
• Resolution: 2.06 Å
• Binding residue (original residue number in PDB): K449 Y470 Y471 K474
• Binding residue (residue number reindexed from 1): K42 Y63 Y64 K67
• Annotation score: 4

External links

• PDB: RCSB:4a69, PDBe:4a69, PDBj:4a69
• PDBsum: 4a69
• PubMed: 22230954
• UniProt: Q9Y618|NCOR2_HUMAN Nuclear receptor corepressor 2 (Gene Name=NCOR2)