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Structure of PDB 8fw0 Chain C Binding Site BS01

Receptor Information
>8fw0 Chain C (length=195) Species: 485 (Neisseria gonorrhoeae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LKTKEHLMLAALETFYRKGIARTSLNEIAQAAGVTRGALYWHFKNKEDLF
DALFQRICDDIENCIAGGSWTVFRHTLLHFFERLQSNDIHYKFHNILFLK
CEHTEQNAAVIAIARKHQAIWREKITAVLTEAVENQDLADDLDKETAVIF
IKSTLDGLIWRWFSSGESFDLGKTAPRIIGIMMDNLENHPCLRRK
Ligand information
Ligand IDEST
InChIInChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
InChIKeyVOXZDWNPVJITMN-ZBRFXRBCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC12CCC3c4ccc(cc4CCC3C1CCC2O)O
OpenEye OEToolkits 1.5.0C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O
CACTVS 3.341C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC[CH]2O
CACTVS 3.341C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
ACDLabs 10.04Oc1cc4c(cc1)C3CCC2(C(CCC2O)C3CC4)C
FormulaC18 H24 O2
NameESTRADIOL
ChEMBLCHEMBL135
DrugBankDB00783
ZINCZINC000013520815
PDB chain8fw0 Chain C Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8fw0 Structure of Neisseria gonorrhoeae transcriptional regulator, MtrR, bound to beta-estradiol, at 2.37 Angstroms resolution
Resolution2.37 Å
Binding residue
(original residue number in PDB)		T91 F95 W136 I140 L170 D171
Binding residue
(residue number reindexed from 1)		T76 F80 W121 I125 L155 D156
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Molecular Function
External links
PDB RCSB:8fw0, PDBe:8fw0, PDBj:8fw0
PDBsum8fw0
PubMed38326294
UniProtP39897|MTRR_NEIGO HTH-type transcriptional regulator MtrR (Gene Name=mtrR)

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