Structure of PDB 6ulb Chain A Binding Site BS02

Receptor Information

>6ulb Chain A (length=171) Species: 9606 (Homo sapiens)

PAVHLSPGQEPIAVMTFDLTKITKTSSSFEVRTWDPEGVIFYGDTNPKDD
WFMLGLRDGRPEIQLHNHWAQLTVGAGPRLDDGRWHQVEVKMEGDSVLLE
VDGEEVLRLRQVSGPLTSHPIMRIALGGLLFPASNLRLPLVPALDGCLRR
DSWLDKQAKISASAPTSLRSC

Ligand information

• Ligand ID: QA1
• InChI: InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1
• InChIKey: POZRVZJJTULAOH-LHZXLZLDSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=Cc5c(cno5)C[C@]34C
  CACTVS 3.385: C[C]12Cc3cnoc3C=C1CC[CH]4[CH]2CC[C]5(C)[CH]4CC[C]5(O)C#C
  CACTVS 3.385: C[C@]12Cc3cnoc3C=C1CC[C@@H]4[C@@H]2CC[C@@]5(C)[C@H]4CC[C@@]5(O)C#C
  OpenEye OEToolkits 2.0.7: CC12CCC3C(C1CCC2(C#C)O)CCC4=Cc5c(cno5)CC34C
  ACDLabs 12.01: C21C(C(C#C)(CC1)O)(CCC3C2CCC=4C3(Cc5c(C=4)onc5)C)C
• Formula: C22 H27 N O2
• Name: Danazol;
  (1R,3aS,3bR,10aR,10bS,12aS)-1-ethynyl-10a,12a-dimethyl-2,3,3a,3b,4,5,10,10a,10b,11,12,12a-dodecahydro-1H-cyclopenta[7,8 ]phenanthro[3,2-d][1,2]oxazol-1-ol
• ChEMBL: CHEMBL1479
• DrugBank: DB01406
• ZINC: ZINC000003881958
• PDB chain: 6ulb Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6ulb Structural and biochemical analyses of danazol interactions with sex hormone-binding globulin and effects on androgen action
• Resolution: 1.75 Å
• Binding residue (original residue number in PDB): S41 S42 G58 D65 F67 N82 M107 M139 L171
• Binding residue (residue number reindexed from 1): S26 S27 G43 D50 F52 N67 M92 M122 L154
• Annotation score: 1
• Binding affinity: BindingDB: Kd=6.3nM

External links

• PDB: RCSB:6ulb, PDBe:6ulb, PDBj:6ulb
• PDBsum: 6ulb
• UniProt: P04278|SHBG_HUMAN Sex hormone-binding globulin (Gene Name=SHBG)