Structure of PDB 1lhv Chain A Binding Site BS03

Receptor Information

>1lhv Chain A (length=173) Species: 9606 (Homo sapiens)

PPAVHLSNGPGQEPIAVMTFDLTKITKTSSSFEVRTWDPEGVIFYGDTNP
KDDWFMLGLRDGRPEIQLHNHWAQLTVGAGPRLDDGRWHQVEVKMEGDSV
LLEVDGEEVLRLRQVSGPLHPIMRIALGGLLFPASNLRLPLVPALDGCLR
RDSWLDKQAEISASAPTSLRSCD

Ligand information

• Ligand ID: NOG
• InChI: InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1
• InChIKey: WWYNJERNGUHSAO-XUDSTZEESA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34
  ACDLabs 10.04: O=C4C=C3C(C2CCC1(C(CCC1(C#C)O)C2CC3)CC)CC4
  CACTVS 3.341: CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C
  OpenEye OEToolkits 1.5.0: CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34
  CACTVS 3.341: CC[C]12CC[CH]3[CH](CCC4=CC(=O)CC[CH]34)[CH]1CC[C]2(O)C#C
• Formula: C21 H28 O2
• Name: 13-BETA-ETHYL-17-ALPHA-ETHYNYL-17-BETA-HYDROXYGON-4-EN-3-ONE;
  NORGESTREL
• ChEMBL: CHEMBL1389
• DrugBank: DB00367
• ZINC: ZINC000003814395
• PDB chain: 1lhv Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1lhv Steroid Ligands Bind Human Sex Hormone-binding Globulin in Specific Orientations and Produce Distinct Changes in Protein Conformation
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): S41 S42 D65 F67 N82 V105 M107 M139 L171
• Binding residue (residue number reindexed from 1): S29 S30 D53 F55 N70 V93 M95 M123 L155
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=8.91,Kd=1.23nM
  BindingDB: Kd=1.2nM

External links

• PDB: RCSB:1lhv, PDBe:1lhv, PDBj:1lhv
• PDBsum: 1lhv
• PubMed: 12065592
• UniProt: P04278|SHBG_HUMAN Sex hormone-binding globulin (Gene Name=SHBG)