Structure of PDB 2ork Chain C Binding Site BS04

Receptor Information

>2ork Chain C (length=150) Species: 9606 (Homo sapiens)

SLRQQVEALQGQVQHLQAAFSQYKKVELFPNGQSVGEKIFKTAGFVKPFT
EAQLLCTQAGGQLASPRSAAENAALQQLVVAKNEAAFLSMTDSKTEGKFT
YPTGESLVYSNWAPGEPNDDGGSEDCVEIFTNGKWNDRACGEKRLVVCEF

Ligand information

• Ligand ID: IPD
• InChI: InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2-,3+,4-,5-,6-/m1/s1
• InChIKey: INAPMGSXUVUWAF-UOTPTPDRSA-L
• SMILES:
  ACDLabs 12.01: O=P([O-])([O-])OC1C(O)C(O)C(O)C(O)C1O
  CACTVS 3.370: O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O[P]([O-])([O-])=O)[C@H](O)[C@H]1O
  OpenEye OEToolkits 1.7.6: [C@H]1([C@H](C([C@@H]([C@@H](C1O)O)O)OP(=O)([O-])[O-])O)O
  OpenEye OEToolkits 1.7.6: C1(C(C(C(C(C1O)O)OP(=O)([O-])[O-])O)O)O
  CACTVS 3.370: O[CH]1[CH](O)[CH](O)[CH](O[P]([O-])([O-])=O)[CH](O)[CH]1O
• Formula: C6 H11 O9 P
• Name: D-MYO-INOSITOL-1-PHOSPHATE
• PDB chain: 2ork Chain C Residue 995

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2ork Critical Role of Arg/Lys343 in the Species-Dependent Recognition of Phosphatidylinositol by Pulmonary Surfactant Protein D.
• Resolution: 1.89 Å
• Binding residue (original residue number in PDB): E321 N323 E329 N341 R343
• Binding residue (residue number reindexed from 1): E116 N118 E124 N136 R138
• Annotation score: 4
• Binding affinity: MOAD: ic50=1.4mM

External links

• PDB: RCSB:2ork, PDBe:2ork, PDBj:2ork
• PDBsum: 2ork
• PubMed: 17417879
• UniProt: P35247|SFTPD_HUMAN Pulmonary surfactant-associated protein D (Gene Name=SFTPD)