Structure of PDB 8ssh Chain C Binding Site BS01

Receptor Information

>8ssh Chain C (length=195) Species: 485 (Neisseria gonorrhoeae)

KTKEHLMLAALETFYRKGIARTSLNEIAQAAGVTRGALYWHFKNKEDLFD
ALFQRICDDIENCIAQGGSWTVFRHTLLHFFERLQSNDIHYKFHNILFLK
CEHTEQNAAVIAIARKHQAIWREKITAVLTEAVENQDLADDLDKETAVIF
IKSTLDGLIWRWFSSGESFDLGKTAPRIIGIMMDNLENHPCLRRK

Ligand information

• Ligand ID: 3WF
• InChI: InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1
• InChIKey: BFPYWIDHMRZLRN-SLHNCBLASA-N
• SMILES:
  CACTVS 3.385: C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#C
  CACTVS 3.385: C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC[C]2(O)C#C
  OpenEye OEToolkits 1.9.2: C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@]2(C#C)O)O
  OpenEye OEToolkits 1.9.2: CC12CCC3c4ccc(cc4CCC3C1CCC2(C#C)O)O
  ACDLabs 12.01: Oc1cc4c(cc1)C3CCC2(C(CCC2(C#C)O)C3CC4)C
• Formula: C20 H24 O2
• Name: Ethinyl estradiol
• ChEMBL: CHEMBL691
• DrugBank: DB00977
• ZINC: ZINC000003812897
• PDB chain: 8ssh Chain C Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8ssh Structure of Neisseria gonorrhoeae transcriptional regulator, MtrR, bound to ethinyl estradiol, at 3.2 Angstroms resolution
• Resolution: 3.2 Å
• Binding residue (original residue number in PDB): F95 W136 I140 K167 D171
• Binding residue (residue number reindexed from 1): F80 W121 I125 K152 D156
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0003677 DNA binding

External links

• PDB: RCSB:8ssh, PDBe:8ssh, PDBj:8ssh
• PDBsum: 8ssh
• PubMed: 38326294
• UniProt: P39897|MTRR_NEIGO HTH-type transcriptional regulator MtrR (Gene Name=mtrR)