Structure of PDB 2ggx Chain A Binding Site BS04

Receptor Information

>2ggx Chain A (length=151) Species: 9606 (Homo sapiens)

ASLRQQVEALQGQVQHLQAAFSQYKKVELFPNGQSVGEKIFKTAGFVKPF
TEAQLLCTQAGGQLASPRSAAENAALQQLVVAKNEAAFLSMTDSKTEGKF
TYPTGESLVYSNWAPGEPNDDGGSEDCVEIFTNGKWNDRACGEKRLVVCE
F

Ligand information

• Ligand ID: NPJ
• InChI: InChI=1S/C18H25NO13/c20-5-9-11(22)12(23)14(25)18(30-9)32-16-10(6-21)31-17(15(26)13(16)24)29-8-3-1-7(2-4-8)19(27)28/h1-4,9-18,20-26H,5-6H2/t9-,10-,11-,12+,13-,14-,15-,16-,17+,18-/m1/s1
• InChIKey: IAYJZWFYUSNIPN-LTHBGAKLSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O
  CACTVS 3.341: OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O[CH]2CO)Oc3ccc(cc3)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O
  ACDLabs 10.04: [O-][N+](=O)c3ccc(OC2OC(C(OC1OC(CO)C(O)C(O)C1O)C(O)C2O)CO)cc3
  OpenEye OEToolkits 1.5.0: c1cc(ccc1[N+](=O)[O-])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
  CACTVS 3.341: OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)Oc3ccc(cc3)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O
• Formula: C18 H25 N O13
• Name: 4-NITROPHENYL 4-O-ALPHA-D-GLUCOPYRANOSYL-ALPHA-D-GALACTOPYRANOSIDE;
  P-NITROPHENYL MALTOSIDE
• ZINC: ZINC000004282193
• PDB chain: 2ggx Chain A Residue 700

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2ggx Contributions of Phenylalanine 335 to Ligand Recognition by Human Surfactant Protein D: ring interactions with Sp-D ligands
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): E321 N323 E329 F335 T336 N337 N341 R343
• Binding residue (residue number reindexed from 1): E117 N119 E125 F131 T132 N133 N137 R139
• Annotation score: 1
• Binding affinity: MOAD: ic50=0.32mM
  PDBbind-CN: -logKd/Ki=3.49,IC50=0.32mM

External links

• PDB: RCSB:2ggx, PDBe:2ggx, PDBj:2ggx
• PDBsum: 2ggx
• PubMed: 16636058
• UniProt: P35247|SFTPD_HUMAN Pulmonary surfactant-associated protein D (Gene Name=SFTPD)